Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_chloroform.com Output=isavuconazole_2113413_M062X_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-109490.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= 109492. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00818 SCF Done: E(RM062X) = -1754.21920584 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97306 -25.28447 -25.27369 -19.67320 -14.86936 Alpha occ. eigenvalues -- -14.80957 -14.77816 -14.77182 -14.76638 -10.66161 Alpha occ. eigenvalues -- -10.66016 -10.64972 -10.63977 -10.63098 -10.62268 Alpha occ. eigenvalues -- -10.61229 -10.61179 -10.60661 -10.60189 -10.60065 Alpha occ. eigenvalues -- -10.59833 -10.59269 -10.59037 -10.58611 -10.57957 Alpha occ. eigenvalues -- -10.57848 -10.57745 -10.57234 -10.56769 -10.54991 Alpha occ. eigenvalues -- -8.31843 -6.23811 -6.23582 -6.23396 -1.38008 Alpha occ. eigenvalues -- -1.37415 -1.22015 -1.19157 -1.09492 -1.03117 Alpha occ. eigenvalues -- -1.02301 -1.01433 -0.98578 -0.96599 -0.95221 Alpha occ. eigenvalues -- -0.90904 -0.90589 -0.86499 -0.86273 -0.85525 Alpha occ. eigenvalues -- -0.84630 -0.81432 -0.74992 -0.73431 -0.72908 Alpha occ. eigenvalues -- -0.71666 -0.70939 -0.70695 -0.69639 -0.66405 Alpha occ. eigenvalues -- -0.65100 -0.64189 -0.63966 -0.63601 -0.61886 Alpha occ. eigenvalues -- -0.61486 -0.59844 -0.59541 -0.57773 -0.56999 Alpha occ. eigenvalues -- -0.56844 -0.56432 -0.55012 -0.54028 -0.53663 Alpha occ. eigenvalues -- -0.53246 -0.52345 -0.51430 -0.51010 -0.50904 Alpha occ. eigenvalues -- -0.50483 -0.49272 -0.49239 -0.47859 -0.47829 Alpha occ. eigenvalues -- -0.47271 -0.46372 -0.45356 -0.44694 -0.44466 Alpha occ. eigenvalues -- -0.44173 -0.43117 -0.42186 -0.42093 -0.40273 Alpha occ. eigenvalues -- -0.40091 -0.39208 -0.36855 -0.36555 -0.35829 Alpha occ. eigenvalues -- -0.35638 -0.34689 -0.34090 -0.33365 -0.32658 Alpha occ. eigenvalues -- -0.30946 -0.28652 -0.27021 Alpha virt. eigenvalues -- -0.06527 -0.03390 0.00097 0.01854 0.03514 Alpha virt. eigenvalues -- 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2.49140 Alpha virt. eigenvalues -- 2.49872 2.50808 2.51326 2.51886 2.52367 Alpha virt. eigenvalues -- 2.52933 2.55258 2.55736 2.56287 2.58350 Alpha virt. eigenvalues -- 2.58430 2.59757 2.60701 2.61218 2.61468 Alpha virt. eigenvalues -- 2.61818 2.63331 2.64209 2.64374 2.65026 Alpha virt. eigenvalues -- 2.65724 2.66169 2.66796 2.68563 2.69172 Alpha virt. eigenvalues -- 2.69310 2.70380 2.71403 2.72155 2.74933 Alpha virt. eigenvalues -- 2.75717 2.77228 2.78579 2.79342 2.80649 Alpha virt. eigenvalues -- 2.82120 2.84625 2.85622 2.85858 2.86642 Alpha virt. eigenvalues -- 2.87367 2.88436 2.90539 2.91055 2.93106 Alpha virt. eigenvalues -- 2.95618 2.97059 2.97897 3.02943 3.04720 Alpha virt. eigenvalues -- 3.05573 3.05999 3.06188 3.09481 3.12289 Alpha virt. eigenvalues -- 3.12943 3.16751 3.18223 3.19670 3.20209 Alpha virt. eigenvalues -- 3.23857 3.26196 3.26370 3.29325 3.35261 Alpha virt. eigenvalues -- 3.39008 3.39602 3.41308 3.44681 3.46429 Alpha virt. eigenvalues -- 3.49283 3.50811 3.52114 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-0.040230 0.501042 4.973091 31 C 0.001065 0.005047 -0.037924 0.240652 -0.038044 0.004607 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 -0.006049 0.002656 0.000122 -0.000001 0.000003 -0.000202 38 H -0.034588 0.372305 -0.030237 0.003321 0.000557 0.004481 39 H 0.002515 -0.026088 0.378750 -0.039487 0.003692 0.000589 40 H 0.002697 0.000547 0.003757 -0.040437 0.379375 -0.026245 41 H -0.038723 0.004343 0.000500 0.003400 -0.032914 0.377699 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 0.001767 -0.000002 0.003582 2 F -0.000000 -0.000000 -0.000000 -0.001158 0.000388 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000008 0.000452 4 O 0.000000 0.000006 0.000000 0.005333 0.000000 0.001436 5 H -0.000000 -0.000041 -0.000012 0.000327 -0.000000 -0.000105 6 N 0.000000 -0.039680 -0.027877 0.000000 0.000000 0.000000 7 N 0.000000 -0.047152 0.002607 -0.000027 -0.000000 0.000006 8 N 0.000000 0.004869 -0.042479 0.000008 -0.000000 0.000112 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000714 10 N 0.895734 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406092 0.005524 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005937 0.395301 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000110 0.001234 0.000211 0.000000 -0.004386 14 C -0.000000 0.000000 -0.000042 -0.003299 -0.000008 -0.025203 15 C 0.000000 0.000000 0.000089 -0.038215 0.000149 -0.021606 16 C 0.000000 0.000000 -0.000001 0.369037 0.002916 0.002299 17 C 0.000000 -0.000000 -0.000000 -0.021039 -0.041736 0.000098 18 C -0.000000 -0.000000 0.000000 0.005060 0.365104 0.000049 19 C -0.000000 0.000000 -0.000001 0.000691 -0.022999 0.000191 20 C 0.000000 0.000000 -0.000014 0.003289 0.003294 -0.007321 21 C -0.000000 0.000000 0.000004 -0.000657 0.000129 0.386569 22 C 0.000000 0.000000 0.000000 0.000883 -0.000007 -0.018200 23 C -0.000000 -0.000000 -0.000000 -0.000098 0.000000 0.000016 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000434 25 C 0.001065 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005047 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037924 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.240652 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038044 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004607 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.682373 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.495323 -0.000090 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000090 0.466164 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.505541 -0.000086 -0.000115 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.517389 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000115 -0.000003 0.477156 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000197 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004673 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004837 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000175 -0.000000 -0.000000 -0.000000 0.000000 0.000072 42 H 0.000000 0.000004 0.001230 -0.000010 0.000000 0.001410 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000585 37 38 39 40 41 42 1 S -0.027846 0.000016 -0.000000 -0.000000 0.000096 -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 0.007497 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002775 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 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 0.003573 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035638 9 N 0.004160 0.000020 0.000001 -0.000003 0.014904 -0.000004 10 N 0.000000 -0.000000 0.000557 0.000537 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000238 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001831 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385352 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027156 15 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001449 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000207 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 0.000130 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000231 21 C -0.000066 0.000000 0.000000 -0.000000 -0.000033 0.000952 22 C 0.002051 -0.000003 -0.000000 0.000000 -0.000287 0.000272 23 C 0.361100 0.004774 0.000005 0.000001 0.000607 -0.000000 24 C -0.004113 -0.010732 -0.000165 -0.000163 -0.010903 0.000000 25 C -0.006049 -0.034588 0.002515 0.002697 -0.038723 0.000000 26 C 0.002656 0.372305 -0.026088 0.000547 0.004343 -0.000000 27 C 0.000122 -0.030237 0.378750 0.003757 0.000500 -0.000000 28 C -0.000001 0.003321 -0.039487 -0.040437 0.003400 0.000000 29 C 0.000003 0.000557 0.003692 0.379375 -0.032914 -0.000000 30 C -0.000202 0.004481 0.000589 -0.026245 0.377699 -0.000000 31 C 0.000000 -0.000197 -0.004673 -0.004837 -0.000175 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 0.001230 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 0.001410 37 H 0.469489 0.001697 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001697 0.542705 -0.004023 0.000015 -0.000129 0.000000 39 H -0.000000 -0.004023 0.519605 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.520682 -0.003918 -0.000000 41 H -0.000008 -0.000129 0.000014 -0.003918 0.520891 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.499873 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018691 43 1 S 0.000049 2 F -0.000000 3 F 0.000303 4 O 0.000047 5 H 0.000119 6 N -0.000144 7 N 0.000220 8 N -0.042453 9 N -0.000003 10 N 0.000000 11 C 0.000163 12 C 0.000983 13 C 0.387984 14 C -0.041467 15 C 0.005650 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000057 21 C -0.003705 22 C -0.000062 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 -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000585 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018691 43 H 0.512481 Mulliken charges: 1 1 S 0.339840 2 F -0.296974 3 F -0.290903 4 O -0.590133 5 H 0.380374 6 N -0.513731 7 N -0.337598 8 N -0.285541 9 N -0.502266 10 N -0.507362 11 C 0.221387 12 C 0.286559 13 C -0.094033 14 C 0.295279 15 C -0.129672 16 C -0.136556 17 C 0.323385 18 C -0.172904 19 C -0.112613 20 C 0.334464 21 C -0.158024 22 C 0.088704 23 C -0.391712 24 C 0.251329 25 C 0.065784 26 C -0.153595 27 C -0.112817 28 C 0.044619 29 C -0.107409 30 C -0.145608 31 C 0.256374 32 H 0.174843 33 H 0.196544 34 H 0.172496 35 H 0.175482 36 H 0.203217 37 H 0.197010 38 H 0.150019 39 H 0.168839 40 H 0.168121 41 H 0.164563 42 H 0.182235 43 H 0.197982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339840 2 F -0.296974 3 F -0.290903 4 O -0.209758 6 N -0.513731 7 N -0.337598 8 N -0.285541 9 N -0.502266 10 N -0.507362 11 C 0.396230 12 C 0.483103 13 C 0.286184 14 C 0.295279 15 C -0.129672 16 C 0.035940 17 C 0.323385 18 C 0.002578 19 C -0.112613 20 C 0.334464 21 C 0.045193 22 C 0.088704 23 C -0.194702 24 C 0.251329 25 C 0.065784 26 C -0.003576 27 C 0.056023 28 C 0.044619 29 C 0.060711 30 C 0.018955 31 C 0.256374 Electronic spatial extent (au): = 99983.1709 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7878 Y= -4.2244 Z= -2.8842 Tot= 5.8255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.7135 YY= -235.5073 ZZ= -295.2646 XY= 23.3111 XZ= 28.2284 YZ= -66.4217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 70.4483 YY= -5.3455 ZZ= -65.1028 XY= 23.3111 XZ= 28.2284 YZ= -66.4217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -967.6135 YYY= -4654.2338 ZZZ= -6237.4818 XYY= -173.6160 XXY= -1187.7093 XXZ= -1083.3699 XZZ= -169.8584 YZZ= -2895.5787 YYZ= -2032.4432 XYZ= 272.5640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7480.4475 YYYY= -69460.0651 ZZZZ= -115889.8566 XXXY= -6873.0513 XXXZ= -3925.1171 YYYX= -6469.0762 YYYZ= -36572.3786 ZZZX= -2919.0320 ZZZY= -57679.8947 XXYY= -10538.2790 XXZZ= -12187.3691 YYZZ= -38481.4800 XXYZ= -8169.0212 YYXZ= 862.9688 ZZXY= -465.6546 N-N= 2.863366196036D+03 E-N=-9.832422810133D+03 KE= 1.742186645828D+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 -0.000290521 0.000735266 0.000777918 2 9 -0.001862299 -0.000728570 -0.000587402 3 9 -0.001414100 0.000398768 0.000325648 4 8 -0.000010735 -0.000248355 -0.003556069 5 1 -0.000918897 0.000600660 0.003285848 6 7 -0.000385511 -0.000517300 -0.001343011 7 7 0.000863765 0.000997403 -0.000882748 8 7 -0.000216607 0.000355533 -0.002178252 9 7 0.000197257 0.000916112 0.000270210 10 7 -0.000234183 0.000409714 0.000924479 11 6 -0.001428115 -0.002959051 -0.001200910 12 6 0.000532575 0.002133306 0.004280545 13 6 0.000974620 0.001057665 0.001360192 14 6 0.001481399 -0.001175716 0.000923589 15 6 -0.001250206 0.000759329 -0.001058715 16 6 0.000391293 0.000064579 0.000274867 17 6 0.002095031 0.001473529 0.000737522 18 6 -0.001880319 -0.001384342 0.000668557 19 6 0.000743420 0.002748916 -0.000513369 20 6 0.001416238 -0.002865623 0.000005640 21 6 0.001131466 0.000171137 0.000043328 22 6 0.000363837 -0.000148348 -0.001788715 23 6 -0.000640071 -0.000898686 0.000850780 24 6 -0.000182295 -0.000585375 -0.000380267 25 6 -0.000098830 0.000237785 0.000191411 26 6 -0.000328532 -0.001301493 0.000070509 27 6 -0.000580700 -0.000676694 0.001085697 28 6 0.000197527 -0.000234071 -0.000849549 29 6 0.000338250 0.001661746 0.000475411 30 6 0.000140877 0.000398380 -0.000042255 31 6 0.000440838 -0.000645625 -0.001625785 32 1 -0.000050513 -0.000047379 0.000238460 33 1 0.000220244 -0.000474493 0.000373245 34 1 0.000195386 0.000062719 0.000064851 35 1 0.000069022 -0.000037880 -0.000473579 36 1 0.000017626 -0.000370252 -0.000493461 37 1 0.000192989 -0.000041177 -0.000232975 38 1 -0.000033083 0.000420333 0.000315882 39 1 0.000110519 -0.000198744 -0.000496354 40 1 0.000106240 -0.000221895 -0.000420943 41 1 -0.000187700 0.000210812 0.000611857 42 1 0.000120251 -0.000707847 0.000112678 43 1 -0.000347451 0.000655225 -0.000144766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004280545 RMS 0.001060279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442958 RMS 0.000614741 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=-3.32411243D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01865784 RMS(Int)= 0.00015255 Iteration 2 RMS(Cart)= 0.00024045 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000547 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 -0.00032 0.00000 -0.00112 -0.00112 3.23996 R3 2.52860 0.00208 0.00000 0.00361 0.00361 2.53221 R4 2.55378 -0.00132 0.00000 -0.00242 -0.00242 2.55136 R5 1.85559 -0.00344 0.00000 -0.00675 -0.00675 1.84884 R6 2.60942 -0.00003 0.00000 -0.00005 -0.00005 2.60936 R7 2.55736 0.00146 0.00000 0.00302 0.00303 2.56039 R8 2.49118 0.00321 0.00000 0.00537 0.00537 2.49655 R9 2.55366 0.00064 0.00000 0.00080 0.00080 2.55446 R10 2.49675 -0.00056 0.00000 -0.00093 -0.00093 2.49582 R11 2.53959 -0.00190 0.00000 -0.00355 -0.00355 2.53603 R12 2.74635 0.00074 0.00000 0.00195 0.00195 2.74830 R13 2.45501 0.00102 0.00000 0.00158 0.00158 2.45660 R14 2.60176 0.00133 0.00000 0.00280 0.00280 2.60456 R15 2.18717 0.00104 0.00000 0.00080 0.00080 2.18797 R16 2.04201 -0.00012 0.00000 -0.00034 -0.00034 2.04167 R17 2.04222 -0.00024 0.00000 -0.00067 -0.00067 2.04154 R18 2.86609 0.00014 0.00000 0.00044 0.00044 2.86652 R19 2.05622 -0.00058 0.00000 -0.00165 -0.00165 2.05457 R20 2.06829 -0.00072 0.00000 -0.00209 -0.00209 2.06620 R21 2.92950 0.00113 0.00000 0.00453 0.00452 2.93402 R22 2.78588 -0.00069 0.00000 -0.00251 -0.00252 2.78336 R23 2.81022 -0.00061 0.00000 -0.00214 -0.00214 2.80807 R24 2.79273 -0.00057 0.00000 -0.00169 -0.00169 2.79104 R25 2.97103 0.00015 0.00000 0.00083 0.00085 2.97188 R26 2.54339 0.00011 0.00000 0.00003 0.00003 2.54342 R27 2.04699 -0.00010 0.00000 -0.00027 -0.00027 2.04671 R28 2.75664 -0.00068 0.00000 -0.00183 -0.00183 2.75481 R29 2.53085 0.00160 0.00000 0.00301 0.00301 2.53387 R30 2.05701 -0.00023 0.00000 -0.00065 -0.00065 2.05636 R31 2.50603 0.00180 0.00000 0.00315 0.00315 2.50918 R32 2.79236 0.00005 0.00000 0.00014 0.00014 2.79249 R33 2.05257 -0.00045 0.00000 -0.00126 -0.00126 2.05130 R34 2.58483 0.00006 0.00000 0.00011 0.00011 2.58494 R35 2.04171 -0.00017 0.00000 -0.00049 -0.00049 2.04122 R36 2.78647 0.00027 0.00000 0.00077 0.00077 2.78724 R37 2.64605 0.00077 0.00000 0.00171 0.00171 2.64777 R38 2.64557 0.00089 0.00000 0.00194 0.00194 2.64752 R39 2.61870 -0.00036 0.00000 -0.00073 -0.00073 2.61797 R40 2.05104 -0.00046 0.00000 -0.00129 -0.00129 2.04975 R41 2.64473 0.00061 0.00000 0.00132 0.00132 2.64605 R42 2.04958 -0.00028 0.00000 -0.00079 -0.00079 2.04879 R43 2.64322 0.00029 0.00000 0.00061 0.00061 2.64383 R44 2.71916 -0.00076 0.00000 -0.00192 -0.00192 2.71723 R45 2.62103 -0.00050 0.00000 -0.00106 -0.00106 2.61997 R46 2.04995 -0.00028 0.00000 -0.00078 -0.00078 2.04916 R47 2.04839 -0.00039 0.00000 -0.00110 -0.00110 2.04729 A1 1.55006 0.00115 0.00000 0.00406 0.00405 1.55410 A2 1.86897 0.00068 0.00000 0.00426 0.00426 1.87323 A3 1.79265 0.00081 0.00000 0.00539 0.00538 1.79803 A4 1.79222 0.00142 0.00000 0.00471 0.00471 1.79693 A5 1.90837 0.00065 0.00000 0.00173 0.00172 1.91009 A6 2.09352 0.00048 0.00000 0.00236 0.00236 2.09587 A7 2.28127 -0.00113 0.00000 -0.00406 -0.00406 2.27721 A8 1.95051 -0.00020 0.00000 -0.00007 -0.00008 1.95044 A9 2.00332 -0.00178 0.00000 -0.00725 -0.00725 1.99607 A10 2.15574 0.00111 0.00000 0.00500 0.00500 2.16074 A11 2.12413 0.00067 0.00000 0.00225 0.00225 2.12638 A12 1.92818 -0.00110 0.00000 -0.00454 -0.00455 1.92363 A13 2.21274 0.00096 0.00000 0.00488 0.00488 2.21762 A14 2.14217 0.00014 0.00000 -0.00027 -0.00027 2.14190 A15 1.92935 -0.00059 0.00000 -0.00222 -0.00222 1.92713 A16 1.88607 0.00014 0.00000 0.00109 0.00109 1.88716 A17 1.90034 0.00034 0.00000 0.00217 0.00217 1.90251 A18 1.95863 0.00037 0.00000 0.00259 0.00259 1.96122 A19 1.87485 0.00000 0.00000 -0.00088 -0.00088 1.87397 A20 1.91404 -0.00027 0.00000 -0.00278 -0.00278 1.91126 A21 1.97470 0.00067 0.00000 0.00396 0.00396 1.97866 A22 2.01672 -0.00128 0.00000 -0.00858 -0.00858 2.00815 A23 1.99852 -0.00038 0.00000 0.00144 0.00144 1.99996 A24 2.12099 0.00075 0.00000 0.00470 0.00470 2.12569 A25 2.10537 -0.00017 0.00000 -0.00389 -0.00389 2.10148 A26 2.03939 -0.00014 0.00000 -0.00146 -0.00147 2.03793 A27 2.14309 0.00056 0.00000 0.00548 0.00548 2.14857 A28 1.94214 -0.00028 0.00000 -0.00114 -0.00114 1.94100 A29 2.07893 -0.00005 0.00000 -0.00333 -0.00333 2.07560 A30 2.10483 0.00039 0.00000 0.00232 0.00232 2.10715 A31 2.10247 0.00049 0.00000 0.00083 0.00084 2.10331 A32 2.08414 -0.00044 0.00000 -0.00162 -0.00162 2.08252 A33 2.09646 -0.00005 0.00000 0.00081 0.00080 2.09727 A34 2.11409 -0.00023 0.00000 -0.00039 -0.00039 2.11370 A35 2.07521 -0.00013 0.00000 0.00011 0.00011 2.07531 A36 2.07644 0.00037 0.00000 0.00092 0.00093 2.07737 A37 2.00046 -0.00014 0.00000 -0.00003 -0.00004 2.00042 A38 2.07023 0.00009 0.00000 0.00131 0.00127 2.07151 A39 2.18678 0.00010 0.00000 0.00155 0.00152 2.18830 A40 2.18365 -0.00104 0.00000 -0.00352 -0.00351 2.18014 A41 2.06444 0.00060 0.00000 0.00267 0.00267 2.06711 A42 2.14292 -0.00120 0.00000 -0.00455 -0.00455 2.13837 A43 2.06275 0.00062 0.00000 0.00256 0.00256 2.06530 A44 2.18204 -0.00059 0.00000 -0.00048 -0.00048 2.18157 A45 2.03695 0.00009 0.00000 -0.00294 -0.00295 2.03400 A46 2.14188 -0.00124 0.00000 -0.00570 -0.00571 2.13618 A47 1.93932 0.00056 0.00000 0.00210 0.00211 1.94143 A48 1.94132 0.00052 0.00000 0.00349 0.00349 1.94481 A49 1.99478 -0.00078 0.00000 -0.00290 -0.00291 1.99187 A50 2.19252 0.00003 0.00000 0.00002 0.00002 2.19254 A51 2.09583 0.00075 0.00000 0.00291 0.00291 2.09874 A52 1.93490 -0.00068 0.00000 -0.00325 -0.00326 1.93164 A53 2.10286 0.00010 0.00000 0.00014 0.00014 2.10300 A54 2.24541 0.00058 0.00000 0.00311 0.00311 2.24852 A55 1.99440 0.00050 0.00000 0.00231 0.00230 1.99670 A56 2.07696 0.00041 0.00000 0.00149 0.00149 2.07845 A57 2.21180 -0.00091 0.00000 -0.00377 -0.00377 2.20803 A58 2.11996 -0.00081 0.00000 -0.00332 -0.00332 2.11665 A59 2.08601 0.00037 0.00000 0.00137 0.00137 2.08738 A60 2.07721 0.00044 0.00000 0.00194 0.00194 2.07916 A61 2.10798 -0.00034 0.00000 -0.00129 -0.00129 2.10669 A62 2.09771 0.00044 0.00000 0.00232 0.00232 2.10003 A63 2.07745 -0.00010 0.00000 -0.00102 -0.00102 2.07643 A64 2.08988 -0.00053 0.00000 -0.00224 -0.00223 2.08765 A65 2.10499 -0.00021 0.00000 -0.00187 -0.00187 2.10312 A66 2.08830 0.00075 0.00000 0.00411 0.00411 2.09240 A67 2.09401 0.00119 0.00000 0.00484 0.00484 2.09885 A68 2.09308 -0.00048 0.00000 -0.00197 -0.00197 2.09110 A69 2.09610 -0.00071 0.00000 -0.00287 -0.00287 2.09323 A70 2.09197 -0.00078 0.00000 -0.00349 -0.00349 2.08848 A71 2.08737 0.00080 0.00000 0.00430 0.00430 2.09167 A72 2.10385 -0.00002 0.00000 -0.00082 -0.00082 2.10303 A73 2.10531 0.00002 0.00000 0.00022 0.00022 2.10552 A74 2.07364 0.00055 0.00000 0.00340 0.00340 2.07703 A75 2.10424 -0.00057 0.00000 -0.00362 -0.00362 2.10063 A76 3.14051 0.00004 0.00000 0.00264 0.00264 3.14315 A77 3.14166 0.00000 0.00000 0.00013 0.00013 3.14179 D1 0.01254 -0.00013 0.00000 -0.00707 -0.00707 0.00547 D2 -3.14067 -0.00008 0.00000 -0.00453 -0.00454 3.13798 D3 -0.01421 0.00012 0.00000 0.00706 0.00706 -0.00715 D4 3.12416 0.00008 0.00000 0.00444 0.00445 3.12860 D5 -0.86719 -0.00020 0.00000 -0.00404 -0.00403 -0.87122 D6 1.69092 0.00029 0.00000 -0.00215 -0.00215 1.68878 D7 2.91162 -0.00030 0.00000 -0.00455 -0.00456 2.90706 D8 -0.00814 0.00003 0.00000 0.00068 0.00068 -0.00746 D9 3.13378 0.00004 0.00000 0.00185 0.00185 3.13563 D10 0.00832 -0.00010 0.00000 -0.00434 -0.00434 0.00398 D11 -3.11897 -0.00023 0.00000 -0.00914 -0.00916 -3.12813 D12 0.00099 -0.00012 0.00000 -0.00568 -0.00571 -0.00472 D13 3.13513 -0.00008 0.00000 -0.00316 -0.00317 3.13196 D14 0.00454 0.00006 0.00000 0.00311 0.00311 0.00765 D15 -3.13737 0.00005 0.00000 0.00197 0.00197 -3.13541 D16 -0.00620 0.00015 0.00000 0.00663 0.00662 0.00041 D17 3.12177 0.00028 0.00000 0.01125 0.01124 3.13301 D18 -3.13928 0.00010 0.00000 0.00370 0.00369 -3.13559 D19 -0.01130 0.00023 0.00000 0.00832 0.00831 -0.00299 D20 -0.87352 0.00017 0.00000 0.00877 0.00878 -0.86474 D21 -3.02313 -0.00001 0.00000 0.00624 0.00625 -3.01688 D22 1.18213 0.00004 0.00000 0.00772 0.00772 1.18985 D23 2.25880 0.00023 0.00000 0.01196 0.01196 2.27076 D24 0.10919 0.00005 0.00000 0.00943 0.00943 0.11862 D25 -1.96874 0.00010 0.00000 0.01090 0.01090 -1.95784 D26 -0.00713 0.00010 0.00000 0.00499 0.00498 -0.00215 D27 -3.13781 0.00006 0.00000 0.00262 0.00262 -3.13520 D28 -0.00430 0.00001 0.00000 0.00068 0.00069 -0.00361 D29 -3.13788 -0.00003 0.00000 -0.00232 -0.00233 -3.14020 D30 1.18673 0.00003 0.00000 0.01630 0.01631 1.20304 D31 -1.33230 0.00027 0.00000 0.01926 0.01925 -1.31305 D32 -2.63530 0.00009 0.00000 0.01926 0.01926 -2.61603 D33 -2.98955 0.00005 0.00000 0.01791 0.01791 -2.97164 D34 0.77460 0.00029 0.00000 0.02087 0.02086 0.79545 D35 -0.52839 0.00011 0.00000 0.02086 0.02087 -0.50753 D36 -0.88449 -0.00005 0.00000 0.01546 0.01546 -0.86903 D37 2.87966 0.00018 0.00000 0.01842 0.01840 2.89807 D38 1.57667 -0.00000 0.00000 0.01841 0.01842 1.59508 D39 -0.05037 0.00019 0.00000 0.00905 0.00906 -0.04131 D40 -2.56515 0.00004 0.00000 0.00448 0.00448 -2.56067 D41 2.45482 0.00061 0.00000 0.01029 0.01028 2.46510 D42 -0.05996 0.00046 0.00000 0.00571 0.00571 -0.05425 D43 0.07361 0.00028 0.00000 0.00476 0.00477 0.07837 D44 2.65577 0.00049 0.00000 0.00589 0.00590 2.66166 D45 -2.37896 -0.00016 0.00000 0.00091 0.00091 -2.37805 D46 0.20320 0.00006 0.00000 0.00203 0.00204 0.20524 D47 -2.89420 -0.00042 0.00000 -0.00543 -0.00542 -2.89962 D48 0.26344 -0.00045 0.00000 -0.00685 -0.00684 0.25660 D49 -0.31023 0.00001 0.00000 0.00099 0.00098 -0.30925 D50 2.84741 -0.00002 0.00000 -0.00043 -0.00044 2.84697 D51 2.26173 0.00024 0.00000 -0.00163 -0.00162 2.26011 D52 -0.86381 0.00021 0.00000 -0.00305 -0.00304 -0.86686 D53 0.11407 0.00014 0.00000 0.00103 0.00103 0.11510 D54 3.08753 0.00016 0.00000 0.00490 0.00490 3.09243 D55 -2.43118 -0.00003 0.00000 -0.00306 -0.00306 -2.43425 D56 0.54228 -0.00001 0.00000 0.00081 0.00081 0.54309 D57 1.28966 -0.00009 0.00000 0.00172 0.00172 1.29138 D58 -2.02006 -0.00008 0.00000 0.00559 0.00560 -2.01447 D59 -0.18528 -0.00025 0.00000 -0.00294 -0.00293 -0.18822 D60 -2.54486 -0.00037 0.00000 -0.00472 -0.00472 -2.54958 D61 2.33284 -0.00024 0.00000 -0.00718 -0.00718 2.32566 D62 -0.02674 -0.00036 0.00000 -0.00897 -0.00897 -0.03570 D63 3.14098 -0.00020 0.00000 -0.00544 -0.00544 3.13554 D64 -0.20241 -0.00014 0.00000 -0.00171 -0.00171 -0.20412 D65 -0.01677 -0.00017 0.00000 -0.00403 -0.00403 -0.02080 D66 2.92302 -0.00011 0.00000 -0.00030 -0.00030 2.92272 D67 -2.81885 0.00005 0.00000 0.00448 0.00448 -2.81436 D68 0.55155 -0.00018 0.00000 -0.00810 -0.00810 0.54345 D69 0.52000 0.00001 0.00000 0.00089 0.00090 0.52090 D70 -2.39279 -0.00022 0.00000 -0.01168 -0.01169 -2.40447 D71 -0.28939 0.00008 0.00000 0.00091 0.00090 -0.28849 D72 2.60576 0.00033 0.00000 0.01440 0.01440 2.62017 D73 2.71296 0.00013 0.00000 0.00308 0.00307 2.71603 D74 -0.25244 -0.00008 0.00000 -0.00176 -0.00175 -0.25419 D75 -0.15496 0.00010 0.00000 -0.00153 -0.00153 -0.15649 D76 2.97440 0.00014 0.00000 0.00110 0.00111 2.97550 D77 1.16137 -0.00015 0.00000 -0.00217 -0.00217 1.15920 D78 -1.99245 -0.00011 0.00000 0.00047 0.00047 -1.99199 D79 -2.76300 -0.00001 0.00000 -0.00092 -0.00092 -2.76392 D80 0.36636 0.00002 0.00000 0.00172 0.00172 0.36807 D81 0.01368 -0.00011 0.00000 -0.00601 -0.00601 0.00767 D82 -3.13666 -0.00006 0.00000 -0.00270 -0.00270 -3.13936 D83 -3.12435 -0.00006 0.00000 -0.00311 -0.00311 -3.12746 D84 0.00850 -0.00001 0.00000 0.00020 0.00020 0.00870 D85 -3.01496 0.00003 0.00000 0.00174 0.00174 -3.01322 D86 0.12742 0.00002 0.00000 0.00159 0.00158 0.12901 D87 0.13575 -0.00003 0.00000 -0.00172 -0.00172 0.13404 D88 -3.00505 -0.00003 0.00000 -0.00187 -0.00187 -3.00692 D89 -3.13436 0.00001 0.00000 0.00051 0.00051 -3.13384 D90 0.01771 -0.00001 0.00000 -0.00070 -0.00070 0.01701 D91 0.00645 0.00001 0.00000 0.00066 0.00067 0.00712 D92 -3.12466 -0.00001 0.00000 -0.00055 -0.00055 -3.12521 D93 3.13556 -0.00000 0.00000 -0.00014 -0.00014 3.13542 D94 -0.00505 0.00000 0.00000 0.00005 0.00005 -0.00500 D95 -0.00527 -0.00001 0.00000 -0.00029 -0.00029 -0.00556 D96 3.13731 -0.00000 0.00000 -0.00010 -0.00010 3.13721 D97 -0.00340 -0.00001 0.00000 -0.00030 -0.00030 -0.00369 D98 -3.13982 -0.00002 0.00000 -0.00098 -0.00098 -3.14080 D99 3.12784 0.00002 0.00000 0.00092 0.00092 3.12876 D100 -0.00858 0.00001 0.00000 0.00024 0.00024 -0.00834 D101 -0.00091 -0.00001 0.00000 -0.00044 -0.00045 -0.00136 D102 -3.14020 0.00000 0.00000 0.00008 0.00008 -3.14011 D103 3.13556 0.00000 0.00000 0.00021 0.00021 3.13577 D104 -0.00373 0.00002 0.00000 0.00074 0.00074 -0.00298 D105 0.00208 0.00002 0.00000 0.00082 0.00082 0.00290 D106 -3.14061 0.00001 0.00000 0.00046 0.00046 -3.14015 D107 3.14136 0.00001 0.00000 0.00029 0.00029 -3.14154 D108 -0.00133 -0.00000 0.00000 -0.00006 -0.00006 -0.00140 D109 0.00106 -0.00001 0.00000 -0.00045 -0.00045 0.00061 D110 -3.14154 -0.00001 0.00000 -0.00064 -0.00064 3.14101 D111 -3.13943 -0.00000 0.00000 -0.00010 -0.00010 -3.13952 D112 0.00117 -0.00001 0.00000 -0.00028 -0.00028 0.00088 Item Value Threshold Converged? Maximum Force 0.003443 0.000002 NO RMS Force 0.000615 0.000001 NO Maximum Displacement 0.109084 0.000006 NO RMS Displacement 0.018712 0.000004 NO Predicted change in Energy=-1.672878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.559934 5.345240 7.256308 2 9 0 -1.138585 7.950079 3.818498 3 9 0 3.855645 9.618848 3.796038 4 8 0 3.091571 5.639540 4.899445 5 1 0 3.278681 5.379310 3.975070 6 7 0 5.321287 7.410099 0.974529 7 7 0 4.431984 6.003702 2.487079 8 7 0 4.978551 7.074210 3.105574 9 7 0 2.029801 7.557251 8.470053 10 7 0 -0.307754 9.369492 15.489824 11 6 0 4.657220 6.252760 1.209750 12 6 0 5.503547 7.900505 2.187636 13 6 0 4.925458 7.184617 4.554741 14 6 0 3.512507 6.945726 5.052221 15 6 0 2.399466 8.017418 4.899787 16 6 0 1.039562 7.525834 4.557577 17 6 0 0.089528 8.381341 4.136804 18 6 0 0.322072 9.814833 4.263878 19 6 0 1.610005 10.180434 4.189833 20 6 0 2.642755 9.357458 4.328391 21 6 0 3.032670 7.604790 6.278924 22 6 0 2.249027 6.945427 7.344200 23 6 0 0.943298 5.554871 8.842297 24 6 0 1.290586 6.781884 9.337235 25 6 0 0.946317 7.321653 10.665987 26 6 0 0.331133 6.522497 11.638657 27 6 0 0.004624 7.044225 12.879804 28 6 0 0.296831 8.383368 13.166074 29 6 0 0.916368 9.190517 12.205848 30 6 0 1.237193 8.658830 10.966265 31 6 0 -0.038543 8.928776 14.453554 32 1 0 4.332586 5.577229 0.431583 33 1 0 5.989410 8.829611 2.448083 34 1 0 0.814585 6.471644 4.663002 35 1 0 -0.493952 10.448088 4.606262 36 1 0 3.655941 8.398582 6.678604 37 1 0 0.362702 4.774593 9.312227 38 1 0 0.111000 5.480632 11.432278 39 1 0 -0.470671 6.422652 13.630256 40 1 0 1.140828 10.226330 12.435123 41 1 0 1.716607 9.273831 10.214169 42 1 0 5.301826 8.165872 4.833230 43 1 0 5.561398 6.411402 4.994298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.087802 0.000000 3 F 5.958816 5.265703 0.000000 4 O 2.826186 4.939763 4.199549 0.000000 5 H 3.704291 5.113278 4.282362 0.978365 0.000000 6 N 7.607375 7.078820 3.871381 4.848863 4.159277 7 N 5.606049 6.049157 3.887778 2.783672 1.983454 8 N 5.648440 6.220512 2.865806 2.972701 2.553090 9 N 2.566505 5.641804 5.424971 4.189775 5.148593 10 N 9.352735 11.786639 12.415341 11.731329 12.703292 11 C 6.854023 6.578587 4.319949 4.054768 3.210962 12 C 6.911794 6.839598 2.873194 4.275921 3.808067 13 C 4.691324 6.156347 2.765070 2.422648 2.511379 14 C 3.351432 4.915634 2.973436 1.380815 1.915356 15 C 3.660402 3.700207 2.429670 2.476553 2.930484 16 C 3.508409 2.338920 3.590400 2.808152 3.156032 17 C 4.594704 1.339988 3.978842 4.136587 4.382813 18 C 5.519439 2.410226 3.569792 5.050459 5.338428 19 C 5.725808 3.559090 2.348052 4.828903 5.087376 20 C 5.083610 4.066846 1.350121 3.788199 4.044119 21 C 2.868762 4.855131 3.301279 2.401799 3.212636 22 C 1.744470 4.991574 4.724177 2.896904 3.855379 23 C 1.714511 5.942206 7.103690 4.490917 5.401365 24 C 2.542981 6.141825 6.732960 4.923665 5.888340 25 C 3.988565 7.185391 7.806247 6.378451 7.347176 26 C 4.701156 8.084116 9.138722 7.335980 8.290083 27 C 6.076944 9.177950 10.196756 8.671131 9.632532 28 C 6.763948 9.467066 10.098968 9.147477 10.118812 29 C 6.300658 8.724057 8.918953 8.409785 9.372915 30 C 4.984759 7.565528 7.693509 7.025748 7.987473 31 C 8.197391 10.736496 11.367653 10.578170 11.549949 32 H 7.370094 6.858231 5.280314 4.637433 3.702187 33 H 7.408112 7.311630 2.644397 4.958145 4.645892 34 H 2.923964 2.591106 4.461454 2.435768 2.781765 35 H 6.105756 2.697438 4.501454 6.005336 6.350093 36 H 3.748317 5.600789 3.136578 3.331101 4.070311 37 H 2.446591 6.520632 8.129932 5.259991 6.111781 38 H 4.422270 8.101190 9.458296 7.182407 8.102742 39 H 6.775795 9.952374 11.209127 9.462024 10.410035 40 H 7.128872 9.199091 9.075960 9.034959 9.981810 41 H 4.920093 7.128047 6.773989 6.583684 7.518891 42 H 5.275323 6.523430 2.297465 3.357375 3.548871 43 H 4.718592 6.974225 3.825328 2.589366 2.704596 6 7 8 9 10 6 N 0.000000 7 N 2.248693 0.000000 8 N 2.184408 1.351761 0.000000 9 N 8.187699 6.631740 6.140530 0.000000 10 N 15.691370 14.243069 13.659539 7.617451 0.000000 11 C 1.354897 1.320731 2.090976 7.830519 15.436498 12 C 1.321115 2.199040 1.342011 7.187038 14.590317 13 C 3.609078 2.431728 1.454337 4.883989 12.318125 14 C 4.484964 2.883192 2.440334 3.775442 11.375965 15 C 4.930875 3.742638 3.280324 3.618730 11.013901 16 C 5.584334 4.255863 4.222311 4.035968 11.168185 17 C 6.189879 5.218399 5.164744 4.818800 11.402865 18 C 6.449396 5.879890 5.525892 5.070002 11.252416 19 C 5.637955 5.320528 4.708646 5.037619 11.490223 20 C 4.713292 4.223676 3.487756 4.557392 11.544836 21 C 5.780336 4.347373 3.760070 2.410198 9.955565 22 C 7.087130 5.407751 5.043099 1.299975 8.874931 23 C 9.192956 7.263689 7.176466 2.308372 7.765698 24 C 9.304625 7.576185 7.247078 1.378273 6.863291 25 C 10.633558 8.987848 8.572048 2.459994 5.388482 26 C 11.807332 10.041787 9.732235 3.741154 4.831671 27 C 13.043632 11.344290 10.967061 4.879594 3.509509 28 C 13.222185 11.696291 11.173454 5.073289 2.595722 29 C 12.194906 10.815258 10.187987 4.226518 3.509274 30 C 10.866183 9.442085 8.848686 2.841263 4.832648 31 C 14.584864 13.104891 12.545410 6.477762 1.157826 32 H 2.152146 2.101624 3.131845 8.593039 16.206931 33 H 2.152386 3.226895 2.129685 7.318574 14.492506 34 H 5.898804 4.247256 4.486345 4.141128 11.263980 35 H 7.499057 6.964793 6.601773 5.445655 10.938462 36 H 6.023865 4.889435 4.033585 2.561534 9.710362 37 H 10.052396 8.040672 8.069502 3.351367 7.728215 38 H 11.842063 9.947919 9.775815 4.094987 5.635802 39 H 13.953109 12.181212 11.869604 5.845286 3.488323 40 H 12.520088 11.297162 10.569034 4.861690 3.487657 41 H 10.091490 8.819010 8.124700 2.467119 5.651523 42 H 3.932066 3.306966 2.069065 4.929813 12.102854 43 H 4.148927 2.779917 2.084779 5.085865 12.383590 11 12 13 14 15 11 C 0.000000 12 C 2.094659 0.000000 13 C 3.482711 2.539660 0.000000 14 C 4.068802 3.616862 1.516900 0.000000 15 C 4.672027 4.123682 2.682023 1.552617 0.000000 16 C 5.090786 5.067954 3.900849 2.587790 1.485968 17 C 5.827719 5.774259 4.999304 3.823057 2.459756 18 C 6.388236 5.901111 5.309783 4.362583 2.819689 19 C 5.795949 4.936247 4.483336 3.850527 2.409548 20 C 4.839745 3.858714 3.159621 2.663991 1.476953 21 C 5.492146 4.788666 2.594609 1.472891 1.572651 22 C 6.626511 6.172052 3.873186 2.617164 2.673378 23 C 8.516809 8.401333 6.074274 4.785394 4.871135 24 C 8.813070 8.373597 6.020526 4.829609 4.737837 25 C 10.214389 9.642918 7.293810 6.183933 5.987052 26 C 11.293798 10.861610 8.469243 7.326759 7.205911 27 C 12.588217 12.053789 9.671658 8.578228 8.388268 28 C 12.903727 12.160147 9.849682 8.845451 8.537359 29 C 11.980758 11.093734 8.867687 7.934318 7.546805 30 C 10.614864 9.789850 7.542164 6.564122 6.210027 31 C 14.304181 13.499068 11.210258 10.243413 9.901965 32 H 1.080405 3.138867 4.464933 4.888313 5.445762 33 H 3.154102 1.080339 2.876805 4.057783 4.422466 34 H 5.170948 5.491398 4.173647 2.766773 2.226507 35 H 7.461343 6.950534 6.326365 5.340144 3.790275 36 H 5.959486 4.881652 2.756117 2.185517 2.210929 37 H 9.288595 9.325204 7.018591 5.725622 5.842427 38 H 11.214471 10.972637 8.566392 7.377118 7.371960 39 H 13.438493 12.992648 10.586017 9.472170 9.327489 40 H 12.416250 11.377776 9.256125 8.419885 7.952657 41 H 9.942516 8.980656 6.833057 5.940626 5.503410 42 H 4.147905 2.666511 1.087231 2.176781 2.906916 43 H 3.894292 3.177755 1.093385 2.118210 3.547680 16 17 18 19 20 16 C 0.000000 17 C 1.345922 0.000000 18 C 2.416726 1.457781 0.000000 19 C 2.739989 2.356141 1.340864 0.000000 20 C 2.444912 2.740161 2.366204 1.327803 0.000000 21 C 2.634721 3.722069 4.036341 3.608632 2.651125 22 C 3.092725 4.124642 4.629797 4.563293 3.881754 23 C 4.717287 5.555135 6.284514 6.594373 6.141919 24 C 4.843719 5.571829 5.989637 6.176400 5.792276 25 C 6.112533 6.669877 6.898741 7.110111 6.869318 26 C 7.186811 7.732494 8.076318 8.396487 8.174386 27 C 8.400150 8.845062 9.056005 9.377028 9.243238 28 C 8.682929 9.031650 9.016586 9.248070 9.195481 29 C 7.828308 8.151558 7.988608 8.106638 8.066140 30 C 6.511069 6.930777 6.862637 6.955164 6.820928 31 C 10.052906 10.332057 10.234483 10.470355 10.482941 32 H 5.627156 6.292476 6.980544 6.536542 5.686015 33 H 5.536315 6.153157 6.032121 4.902816 3.874826 34 H 1.083073 2.109392 3.402761 3.822526 3.432505 35 H 3.300546 2.198246 1.088179 2.161408 3.332509 36 H 3.479351 4.379537 4.353315 3.681689 2.733037 37 H 5.534815 6.314132 7.133828 7.551014 7.144223 38 H 7.232330 7.851020 8.379488 8.762886 8.479668 39 H 9.263441 9.709579 9.993217 10.371679 10.238711 40 H 8.328186 8.565706 8.222466 8.258756 8.290346 41 H 5.959104 6.354391 6.135420 6.093105 5.958786 42 H 4.318857 5.263030 5.276474 4.254640 2.957262 43 H 4.677573 5.878548 6.290261 5.519626 4.200137 21 22 23 24 25 21 C 0.000000 22 C 1.477724 0.000000 23 C 3.890826 2.425463 0.000000 24 C 3.614595 2.217553 1.367893 0.000000 25 C 4.866144 3.587878 2.539168 1.474943 0.000000 26 C 6.098884 4.722239 3.021700 2.506865 1.401138 27 C 7.283880 5.974112 4.404627 3.777872 2.421722 28 C 7.451432 6.306581 5.207049 4.267589 2.792759 29 C 6.490123 5.518336 4.952991 3.764372 2.421719 30 C 5.128928 4.132664 3.772555 2.485864 1.401006 31 C 8.832319 7.727196 6.620683 5.705476 4.230656 32 H 6.323937 7.348296 9.067959 9.487654 10.920296 33 H 4.991777 6.443025 8.779131 8.586766 9.759133 34 H 2.969029 3.077486 4.280602 4.708639 6.064297 35 H 4.828997 5.223875 6.629726 6.245618 6.969164 36 H 1.085503 2.129338 4.486278 3.908572 4.939743 37 H 4.933525 3.484806 1.080166 2.211518 2.942922 38 H 6.293271 4.840368 2.721439 2.733841 2.162017 39 H 8.228787 6.869101 5.067238 4.654149 3.406310 40 H 6.953440 6.157104 5.896604 4.635035 3.406585 41 H 4.472569 3.733853 4.038651 2.675875 2.146738 42 H 2.748438 4.136912 6.471995 6.188015 7.328317 43 H 3.077158 4.096221 6.071869 6.102310 7.368554 26 27 28 29 30 26 C 0.000000 27 C 1.385372 0.000000 28 C 2.407701 1.400228 0.000000 29 C 2.789720 2.427357 1.399054 0.000000 30 C 2.415983 2.790664 2.408178 1.386430 0.000000 31 C 3.721624 2.455623 1.437897 2.456124 3.723111 32 H 11.937489 13.260525 13.650238 12.781225 11.404264 33 H 11.036553 12.158374 12.144131 11.003635 9.755621 34 H 6.992573 8.276456 8.730693 8.018552 6.685320 35 H 8.096024 8.960266 8.840747 7.830978 6.829931 36 H 6.259086 7.322655 7.305554 6.219553 4.929716 37 H 2.910058 4.243472 5.280126 5.308481 4.311365 38 H 1.084681 2.133417 3.386216 3.874310 3.403883 39 H 2.149262 1.084175 2.156137 3.407916 3.874808 40 H 3.874061 3.408004 2.154792 1.084370 2.150323 41 H 3.393898 3.873969 3.394471 2.148048 1.083380 42 H 8.586169 9.698752 9.722838 8.639308 7.374169 43 H 8.456685 9.667440 9.918783 9.016997 7.708052 31 32 33 34 35 31 C 0.000000 32 H 15.065036 0.000000 33 H 13.434187 4.170051 0.000000 34 H 10.130165 5.575053 6.102843 0.000000 35 H 9.974210 8.027993 7.022192 4.186597 0.000000 36 H 8.624393 6.887899 4.850585 3.981086 5.071162 37 H 6.622044 9.760637 9.758047 4.969857 7.420817 38 H 4.586956 11.783310 11.246649 6.877517 8.463811 39 H 2.673052 14.070927 13.136479 9.059025 9.881152 40 H 2.673691 13.262218 11.189305 8.637707 8.000797 41 H 4.601304 10.779944 8.875036 6.283419 6.141179 42 H 11.029605 5.197595 2.569483 4.799450 6.233062 43 H 11.277146 4.798353 3.537532 4.758742 7.287844 36 37 38 39 40 36 H 0.000000 37 H 5.560098 0.000000 38 H 6.608967 2.248657 0.000000 39 H 8.322180 4.696380 2.461067 0.000000 40 H 6.542474 6.330829 4.958618 4.300376 0.000000 41 H 4.126414 4.784318 4.295360 4.958130 2.484233 42 H 2.483646 7.480450 8.814909 10.665280 8.907759 43 H 3.227467 6.953424 8.486505 10.534029 9.458382 41 42 43 41 H 0.000000 42 H 6.560173 0.000000 43 H 7.086817 1.780867 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249602 0.0635987 0.0617156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0558271986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.020608 -0.014667 0.009799 Rot= 0.999999 0.000340 -0.000171 -0.000959 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2466 1694. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2538 892. Error on total polarization charges = 0.00817 SCF Done: E(RM062X) = -1754.21931047 A.U. after 11 cycles NFock= 11 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 0.000416241 -0.000400954 0.000098758 2 9 -0.000514082 -0.000292551 0.000023305 3 9 -0.000196212 -0.000563310 0.000560101 4 8 0.000629854 -0.000197257 -0.000579100 5 1 -0.000321896 0.000556875 0.000493919 6 7 0.000625457 0.000595948 -0.001251273 7 7 -0.000797796 -0.000078863 0.001496863 8 7 0.000184693 -0.001375230 -0.001346477 9 7 -0.000027370 0.000059950 0.000555228 10 7 -0.000048765 -0.000038129 0.000084821 11 6 0.000733469 0.001093865 0.001332687 12 6 -0.000763666 -0.000603329 -0.000013624 13 6 -0.000819252 0.000372613 -0.000607062 14 6 0.000473531 -0.000850658 0.000220329 15 6 0.000033851 0.001465823 -0.000781079 16 6 -0.000121365 -0.000463035 -0.000059503 17 6 0.000833288 0.000757360 0.000279921 18 6 -0.000553662 -0.000998805 -0.000242269 19 6 0.000221757 0.001744594 0.000085790 20 6 0.000448877 -0.001401767 0.000089287 21 6 -0.000102110 -0.000486737 0.000566263 22 6 -0.000642907 -0.000235773 -0.000138507 23 6 -0.000220723 0.000327171 -0.000229549 24 6 0.000444797 0.000186023 -0.000133600 25 6 0.000071123 0.000319427 0.000064524 26 6 0.000073470 -0.000066693 -0.000265237 27 6 -0.000054870 0.000255886 0.000320727 28 6 0.000018281 -0.000312196 -0.000247486 29 6 -0.000124883 0.000212826 0.000413071 30 6 -0.000037462 -0.000561918 -0.000310720 31 6 0.000046242 0.000186540 0.000045467 32 1 0.000055829 0.000114105 0.000093080 33 1 -0.000005959 -0.000030745 -0.000127250 34 1 -0.000016182 0.000104866 -0.000115375 35 1 0.000043951 0.000027997 -0.000078858 36 1 0.000013639 0.000010688 -0.000135045 37 1 0.000018029 -0.000006260 -0.000178898 38 1 0.000013510 0.000044769 0.000025798 39 1 0.000025129 0.000028805 -0.000030649 40 1 -0.000010368 -0.000071920 -0.000022332 41 1 0.000019412 0.000032729 -0.000023029 42 1 -0.000117691 0.000455527 -0.000040506 43 1 0.000052791 0.000081742 0.000107490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744594 RMS 0.000503963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473071 RMS 0.000339238 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= -1.05D-04 DEPred=-1.67D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 5.0454D-01 2.4112D-01 Trust test= 6.25D-01 RLast= 8.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00634 0.00958 0.01063 0.01103 0.01210 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01736 0.01744 0.01786 0.01886 0.01933 Eigenvalues --- 0.02021 0.02091 0.02099 0.02100 0.02147 Eigenvalues --- 0.02152 0.02179 0.02181 0.02182 0.02206 Eigenvalues --- 0.02211 0.02213 0.02312 0.02379 0.02433 Eigenvalues --- 0.02495 0.02519 0.02550 0.02564 0.02623 Eigenvalues --- 0.02753 0.02869 0.04527 0.04579 0.05010 Eigenvalues --- 0.05675 0.09163 0.09205 0.11250 0.12638 Eigenvalues --- 0.14735 0.15675 0.15765 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.17935 0.19876 0.20477 0.21311 Eigenvalues --- 0.22001 0.22371 0.22749 0.22927 0.23195 Eigenvalues --- 0.23499 0.23824 0.23856 0.24293 0.24534 Eigenvalues --- 0.24612 0.24922 0.24983 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29683 0.30400 0.30421 Eigenvalues --- 0.31287 0.32575 0.33338 0.34021 0.34474 Eigenvalues --- 0.34838 0.34967 0.35139 0.35222 0.35316 Eigenvalues --- 0.35364 0.35413 0.35438 0.35519 0.35630 Eigenvalues --- 0.35881 0.35930 0.35944 0.36036 0.37938 Eigenvalues --- 0.39817 0.41839 0.42472 0.45306 0.45716 Eigenvalues --- 0.46246 0.46693 0.47861 0.48258 0.48893 Eigenvalues --- 0.49329 0.49609 0.52111 0.52341 0.54408 Eigenvalues --- 0.55173 0.55266 0.57195 0.58792 0.60078 Eigenvalues --- 0.62269 0.64479 1.29405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.56972197D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44202 0.55798 Iteration 1 RMS(Cart)= 0.02222953 RMS(Int)= 0.00013996 Iteration 2 RMS(Cart)= 0.00032219 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00007 0.00004 -0.00019 -0.00015 3.29642 R2 3.23996 -0.00005 0.00063 -0.00116 -0.00054 3.23942 R3 2.53221 0.00056 -0.00201 0.00408 0.00207 2.53428 R4 2.55136 -0.00050 0.00135 -0.00294 -0.00159 2.54977 R5 1.84884 -0.00068 0.00376 -0.00728 -0.00352 1.84533 R6 2.60936 -0.00042 0.00003 -0.00068 -0.00065 2.60871 R7 2.56039 0.00008 -0.00169 0.00300 0.00131 2.56169 R8 2.49655 -0.00045 -0.00299 0.00452 0.00152 2.49807 R9 2.55446 -0.00147 -0.00044 -0.00127 -0.00171 2.55274 R10 2.49582 0.00024 0.00052 -0.00057 -0.00006 2.49576 R11 2.53603 0.00006 0.00198 -0.00328 -0.00130 2.53474 R12 2.74830 -0.00016 -0.00109 0.00151 0.00042 2.74872 R13 2.45660 0.00026 -0.00088 0.00177 0.00089 2.45748 R14 2.60456 -0.00052 -0.00156 0.00184 0.00028 2.60484 R15 2.18797 0.00007 -0.00045 0.00079 0.00034 2.18832 R16 2.04167 -0.00015 0.00019 -0.00063 -0.00044 2.04123 R17 2.04154 -0.00006 0.00037 -0.00075 -0.00038 2.04117 R18 2.86652 -0.00058 -0.00025 -0.00097 -0.00122 2.86531 R19 2.05457 0.00036 0.00092 -0.00080 0.00012 2.05469 R20 2.06620 0.00002 0.00117 -0.00192 -0.00075 2.06545 R21 2.93402 -0.00030 -0.00252 0.00369 0.00116 2.93518 R22 2.78336 0.00029 0.00140 -0.00208 -0.00067 2.78269 R23 2.80807 -0.00013 0.00120 -0.00245 -0.00125 2.80683 R24 2.79104 -0.00117 0.00094 -0.00422 -0.00327 2.78776 R25 2.97188 0.00037 -0.00047 0.00196 0.00150 2.97338 R26 2.54342 -0.00008 -0.00002 -0.00005 -0.00007 2.54336 R27 2.04671 -0.00011 0.00015 -0.00048 -0.00033 2.04638 R28 2.75481 -0.00020 0.00102 -0.00193 -0.00092 2.75389 R29 2.53387 0.00071 -0.00168 0.00382 0.00213 2.53600 R30 2.05636 -0.00004 0.00036 -0.00069 -0.00033 2.05603 R31 2.50918 0.00083 -0.00176 0.00394 0.00218 2.51136 R32 2.79249 0.00004 -0.00008 0.00021 0.00014 2.79263 R33 2.05130 -0.00003 0.00071 -0.00125 -0.00055 2.05075 R34 2.58494 0.00014 -0.00006 0.00028 0.00022 2.58516 R35 2.04122 -0.00008 0.00027 -0.00062 -0.00035 2.04087 R36 2.78724 0.00007 -0.00043 0.00087 0.00043 2.78767 R37 2.64777 -0.00002 -0.00096 0.00157 0.00061 2.64838 R38 2.64752 -0.00035 -0.00108 0.00125 0.00016 2.64768 R39 2.61797 0.00030 0.00041 -0.00023 0.00018 2.61815 R40 2.04975 -0.00005 0.00072 -0.00132 -0.00060 2.04915 R41 2.64605 -0.00020 -0.00074 0.00092 0.00018 2.64623 R42 2.04879 -0.00005 0.00044 -0.00084 -0.00040 2.04839 R43 2.64383 -0.00012 -0.00034 0.00037 0.00004 2.64386 R44 2.71723 0.00017 0.00107 -0.00148 -0.00041 2.71683 R45 2.61997 0.00035 0.00059 -0.00047 0.00012 2.62010 R46 2.04916 -0.00007 0.00044 -0.00089 -0.00045 2.04871 R47 2.04729 0.00004 0.00061 -0.00094 -0.00032 2.04697 A1 1.55410 -0.00033 -0.00226 0.00286 0.00059 1.55469 A2 1.87323 -0.00054 -0.00237 0.00150 -0.00087 1.87236 A3 1.79803 -0.00138 -0.00300 0.00106 -0.00194 1.79609 A4 1.79693 -0.00113 -0.00263 0.00079 -0.00184 1.79510 A5 1.91009 0.00070 -0.00096 0.00337 0.00241 1.91250 A6 2.09587 -0.00086 -0.00132 -0.00018 -0.00150 2.09438 A7 2.27721 0.00016 0.00227 -0.00320 -0.00093 2.27628 A8 1.95044 -0.00014 0.00004 -0.00052 -0.00048 1.94996 A9 1.99607 0.00136 0.00404 -0.00228 0.00176 1.99783 A10 2.16074 -0.00071 -0.00279 0.00231 -0.00048 2.16026 A11 2.12638 -0.00066 -0.00125 -0.00003 -0.00128 2.12509 A12 1.92363 0.00045 0.00254 -0.00293 -0.00039 1.92323 A13 2.21762 -0.00034 -0.00272 0.00338 0.00065 2.21827 A14 2.14190 -0.00010 0.00015 -0.00036 -0.00022 2.14168 A15 1.92713 -0.00040 0.00124 -0.00358 -0.00234 1.92479 A16 1.88716 0.00035 -0.00061 0.00366 0.00305 1.89021 A17 1.90251 -0.00008 -0.00121 0.00012 -0.00109 1.90142 A18 1.96122 0.00004 -0.00145 0.00315 0.00170 1.96292 A19 1.87397 0.00008 0.00049 -0.00163 -0.00114 1.87283 A20 1.91126 0.00000 0.00155 -0.00186 -0.00031 1.91096 A21 1.97866 0.00002 -0.00221 0.00366 0.00142 1.98008 A22 2.00815 0.00070 0.00478 -0.00561 -0.00084 2.00731 A23 1.99996 0.00005 -0.00080 0.00153 0.00071 2.00068 A24 2.12569 -0.00096 -0.00262 -0.00295 -0.00558 2.12011 A25 2.10148 0.00011 0.00217 0.00127 0.00344 2.10492 A26 2.03793 0.00026 0.00082 -0.00020 0.00062 2.03855 A27 2.14857 -0.00062 -0.00306 0.00157 -0.00149 2.14708 A28 1.94100 0.00033 0.00064 0.00004 0.00069 1.94168 A29 2.07560 0.00003 0.00186 -0.00068 0.00118 2.07678 A30 2.10715 -0.00028 -0.00129 0.00033 -0.00097 2.10618 A31 2.10331 -0.00038 -0.00047 -0.00056 -0.00103 2.10228 A32 2.08252 0.00026 0.00090 -0.00052 0.00039 2.08290 A33 2.09727 0.00012 -0.00045 0.00111 0.00067 2.09794 A34 2.11370 -0.00033 0.00022 -0.00154 -0.00132 2.11238 A35 2.07531 -0.00002 -0.00006 -0.00013 -0.00019 2.07513 A36 2.07737 0.00035 -0.00052 0.00221 0.00169 2.07906 A37 2.00042 0.00028 0.00002 0.00146 0.00149 2.00190 A38 2.07151 -0.00009 -0.00071 0.00044 -0.00026 2.07125 A39 2.18830 -0.00019 -0.00085 0.00023 -0.00060 2.18770 A40 2.18014 -0.00111 0.00196 -0.00607 -0.00412 2.17602 A41 2.06711 -0.00107 -0.00149 -0.00035 -0.00185 2.06526 A42 2.13837 0.00046 0.00254 -0.00259 -0.00005 2.13832 A43 2.06530 0.00064 -0.00143 0.00442 0.00298 2.06829 A44 2.18157 0.00048 0.00027 0.00047 0.00073 2.18230 A45 2.03400 -0.00042 0.00164 -0.00286 -0.00121 2.03279 A46 2.13618 0.00074 0.00318 -0.00439 -0.00120 2.13498 A47 1.94143 -0.00066 -0.00118 0.00011 -0.00107 1.94036 A48 1.94481 -0.00001 -0.00195 0.00332 0.00137 1.94618 A49 1.99187 0.00027 0.00162 -0.00191 -0.00029 1.99157 A50 2.19254 0.00009 -0.00001 0.00023 0.00022 2.19276 A51 2.09874 -0.00035 -0.00162 0.00166 0.00003 2.09877 A52 1.93164 0.00026 0.00182 -0.00231 -0.00050 1.93115 A53 2.10300 -0.00028 -0.00008 -0.00092 -0.00100 2.10200 A54 2.24852 0.00002 -0.00173 0.00325 0.00152 2.25004 A55 1.99670 -0.00006 -0.00128 0.00184 0.00056 1.99726 A56 2.07845 -0.00010 -0.00083 0.00114 0.00031 2.07876 A57 2.20803 0.00017 0.00210 -0.00299 -0.00089 2.20714 A58 2.11665 0.00013 0.00185 -0.00272 -0.00087 2.11578 A59 2.08738 -0.00007 -0.00077 0.00109 0.00032 2.08770 A60 2.07916 -0.00006 -0.00108 0.00163 0.00055 2.07971 A61 2.10669 0.00002 0.00072 -0.00113 -0.00041 2.10628 A62 2.10003 0.00000 -0.00129 0.00220 0.00090 2.10093 A63 2.07643 -0.00003 0.00057 -0.00106 -0.00049 2.07594 A64 2.08765 -0.00001 0.00125 -0.00209 -0.00085 2.08680 A65 2.10312 0.00001 0.00104 -0.00172 -0.00068 2.10244 A66 2.09240 -0.00000 -0.00229 0.00382 0.00153 2.09393 A67 2.09885 -0.00001 -0.00270 0.00451 0.00181 2.10065 A68 2.09110 0.00006 0.00110 -0.00167 -0.00057 2.09053 A69 2.09323 -0.00005 0.00160 -0.00284 -0.00124 2.09200 A70 2.08848 -0.00002 0.00195 -0.00335 -0.00141 2.08708 A71 2.09167 0.00002 -0.00240 0.00411 0.00171 2.09338 A72 2.10303 0.00000 0.00046 -0.00076 -0.00031 2.10273 A73 2.10552 0.00007 -0.00012 0.00043 0.00031 2.10583 A74 2.07703 -0.00003 -0.00190 0.00312 0.00122 2.07826 A75 2.10063 -0.00005 0.00202 -0.00355 -0.00153 2.09910 A76 3.14315 -0.00016 -0.00147 -0.00485 -0.00633 3.13682 A77 3.14179 -0.00001 -0.00008 -0.00028 -0.00035 3.14144 D1 0.00547 0.00026 0.00394 0.00381 0.00776 0.01323 D2 3.13798 0.00015 0.00253 0.00096 0.00350 3.14148 D3 -0.00715 -0.00024 -0.00394 -0.00349 -0.00743 -0.01457 D4 3.12860 -0.00010 -0.00248 -0.00031 -0.00280 3.12580 D5 -0.87122 0.00014 0.00225 -0.00485 -0.00260 -0.87382 D6 1.68878 -0.00058 0.00120 -0.01323 -0.01204 1.67674 D7 2.90706 -0.00015 0.00254 -0.01406 -0.01151 2.89555 D8 -0.00746 0.00000 -0.00038 0.00099 0.00060 -0.00685 D9 3.13563 -0.00006 -0.00103 -0.00057 -0.00160 3.13403 D10 0.00398 0.00013 0.00242 0.00011 0.00253 0.00651 D11 -3.12813 -0.00004 0.00511 -0.00947 -0.00436 -3.13249 D12 -0.00472 0.00021 0.00318 0.00159 0.00479 0.00007 D13 3.13196 0.00013 0.00177 0.00038 0.00216 3.13412 D14 0.00765 -0.00013 -0.00173 -0.00162 -0.00335 0.00429 D15 -3.13541 -0.00006 -0.00110 -0.00010 -0.00120 -3.13660 D16 0.00041 -0.00022 -0.00369 -0.00111 -0.00480 -0.00439 D17 3.13301 -0.00006 -0.00627 0.00800 0.00173 3.13475 D18 -3.13559 -0.00012 -0.00206 0.00025 -0.00181 -3.13740 D19 -0.00299 0.00003 -0.00464 0.00936 0.00473 0.00174 D20 -0.86474 0.00020 -0.00490 0.01735 0.01245 -0.85230 D21 -3.01688 0.00017 -0.00349 0.01330 0.00981 -3.00707 D22 1.18985 0.00001 -0.00431 0.01335 0.00904 1.19890 D23 2.27076 0.00009 -0.00667 0.01587 0.00920 2.27996 D24 0.11862 0.00007 -0.00526 0.01183 0.00657 0.12518 D25 -1.95784 -0.00009 -0.00608 0.01188 0.00580 -1.95204 D26 -0.00215 -0.00019 -0.00278 -0.00298 -0.00576 -0.00791 D27 -3.13520 -0.00009 -0.00146 -0.00030 -0.00175 -3.13695 D28 -0.00361 -0.00000 -0.00038 0.00019 -0.00020 -0.00381 D29 -3.14020 0.00007 0.00130 0.00116 0.00247 -3.13774 D30 1.20304 -0.00053 -0.00910 -0.02375 -0.03285 1.17019 D31 -1.31305 -0.00041 -0.01074 -0.01397 -0.02472 -1.33777 D32 -2.61603 -0.00025 -0.01075 -0.01376 -0.02450 -2.64053 D33 -2.97164 -0.00034 -0.00999 -0.01945 -0.02945 -3.00109 D34 0.79545 -0.00022 -0.01164 -0.00968 -0.02132 0.77414 D35 -0.50753 -0.00006 -0.01164 -0.00946 -0.02110 -0.52862 D36 -0.86903 -0.00026 -0.00863 -0.02092 -0.02955 -0.89858 D37 2.89807 -0.00014 -0.01027 -0.01115 -0.02142 2.87665 D38 1.59508 0.00002 -0.01028 -0.01093 -0.02120 1.57388 D39 -0.04131 -0.00009 -0.00505 0.00551 0.00044 -0.04087 D40 -2.56067 -0.00018 -0.00250 0.00299 0.00048 -2.56019 D41 2.46510 -0.00045 -0.00574 -0.00137 -0.00710 2.45800 D42 -0.05425 -0.00054 -0.00318 -0.00389 -0.00707 -0.06132 D43 0.07837 -0.00021 -0.00266 0.00216 -0.00050 0.07788 D44 2.66166 -0.00014 -0.00329 0.00503 0.00174 2.66340 D45 -2.37805 -0.00049 -0.00051 -0.00871 -0.00921 -2.38726 D46 0.20524 -0.00042 -0.00114 -0.00584 -0.00698 0.19826 D47 -2.89962 0.00024 0.00303 -0.00070 0.00233 -2.89729 D48 0.25660 0.00018 0.00382 -0.00349 0.00033 0.25693 D49 -0.30925 -0.00002 -0.00055 0.00208 0.00154 -0.30771 D50 2.84697 -0.00007 0.00024 -0.00071 -0.00046 2.84651 D51 2.26011 0.00002 0.00090 0.00172 0.00263 2.26274 D52 -0.86686 -0.00004 0.00170 -0.00107 0.00063 -0.86623 D53 0.11510 -0.00004 -0.00057 -0.00659 -0.00716 0.10794 D54 3.09243 0.00016 -0.00274 0.00284 0.00010 3.09253 D55 -2.43425 -0.00013 0.00171 -0.00887 -0.00716 -2.44141 D56 0.54309 0.00008 -0.00045 0.00055 0.00010 0.54319 D57 1.29138 -0.00028 -0.00096 -0.00812 -0.00908 1.28230 D58 -2.01447 -0.00008 -0.00312 0.00130 -0.00182 -2.01629 D59 -0.18822 0.00011 0.00164 -0.00317 -0.00153 -0.18975 D60 -2.54958 0.00010 0.00264 -0.00365 -0.00102 -2.55061 D61 2.32566 0.00036 0.00400 -0.00371 0.00030 2.32596 D62 -0.03570 0.00035 0.00500 -0.00419 0.00081 -0.03489 D63 3.13554 0.00004 0.00304 -0.00367 -0.00064 3.13490 D64 -0.20412 0.00009 0.00095 -0.00055 0.00040 -0.20371 D65 -0.02080 0.00009 0.00225 -0.00087 0.00138 -0.01942 D66 2.92272 0.00014 0.00017 0.00225 0.00242 2.92514 D67 -2.81436 -0.00012 -0.00250 0.00020 -0.00230 -2.81667 D68 0.54345 -0.00004 0.00452 -0.00968 -0.00516 0.53829 D69 0.52090 -0.00012 -0.00050 -0.00268 -0.00319 0.51771 D70 -2.40447 -0.00005 0.00652 -0.01257 -0.00605 -2.41052 D71 -0.28849 0.00013 -0.00050 0.00527 0.00477 -0.28372 D72 2.62017 0.00007 -0.00804 0.01596 0.00792 2.62809 D73 2.71603 0.00005 -0.00171 0.00616 0.00445 2.72049 D74 -0.25419 -0.00001 0.00098 -0.00394 -0.00297 -0.25716 D75 -0.15649 0.00000 0.00085 0.00638 0.00723 -0.14926 D76 2.97550 -0.00011 -0.00062 0.00335 0.00273 2.97824 D77 1.15920 0.00030 0.00121 0.00603 0.00725 1.16645 D78 -1.99199 0.00019 -0.00026 0.00301 0.00275 -1.98924 D79 -2.76392 0.00006 0.00051 0.00527 0.00579 -2.75814 D80 0.36807 -0.00005 -0.00096 0.00225 0.00129 0.36936 D81 0.00767 0.00020 0.00335 0.00266 0.00601 0.01369 D82 -3.13936 0.00012 0.00150 0.00162 0.00312 -3.13623 D83 -3.12746 0.00004 0.00173 -0.00083 0.00090 -3.12656 D84 0.00870 -0.00004 -0.00011 -0.00187 -0.00199 0.00671 D85 -3.01322 -0.00004 -0.00097 -0.00044 -0.00141 -3.01463 D86 0.12901 -0.00004 -0.00088 -0.00032 -0.00120 0.12780 D87 0.13404 0.00004 0.00096 0.00065 0.00160 0.13564 D88 -3.00692 0.00005 0.00104 0.00077 0.00181 -3.00512 D89 -3.13384 0.00001 -0.00029 0.00070 0.00041 -3.13344 D90 0.01701 0.00001 0.00039 -0.00033 0.00006 0.01707 D91 0.00712 -0.00000 -0.00037 0.00058 0.00020 0.00732 D92 -3.12521 0.00000 0.00031 -0.00045 -0.00015 -3.12536 D93 3.13542 -0.00001 0.00008 -0.00048 -0.00040 3.13502 D94 -0.00500 -0.00000 -0.00003 -0.00014 -0.00017 -0.00517 D95 -0.00556 -0.00000 0.00016 -0.00036 -0.00020 -0.00576 D96 3.13721 0.00000 0.00006 -0.00002 0.00003 3.13724 D97 -0.00369 0.00000 0.00017 -0.00022 -0.00006 -0.00375 D98 -3.14080 0.00000 0.00055 -0.00083 -0.00029 -3.14108 D99 3.12876 -0.00000 -0.00051 0.00081 0.00030 3.12906 D100 -0.00834 -0.00000 -0.00013 0.00020 0.00007 -0.00827 D101 -0.00136 0.00000 0.00025 -0.00034 -0.00010 -0.00146 D102 -3.14011 -0.00000 -0.00005 0.00000 -0.00004 -3.14016 D103 3.13577 0.00000 -0.00012 0.00024 0.00013 3.13590 D104 -0.00298 -0.00000 -0.00041 0.00059 0.00018 -0.00281 D105 0.00290 -0.00001 -0.00046 0.00056 0.00010 0.00299 D106 -3.14015 -0.00000 -0.00026 0.00040 0.00014 -3.14001 D107 -3.14154 -0.00000 -0.00016 0.00021 0.00005 -3.14149 D108 -0.00140 0.00000 0.00004 0.00006 0.00009 -0.00131 D109 0.00061 0.00001 0.00025 -0.00020 0.00005 0.00066 D110 3.14101 0.00000 0.00036 -0.00054 -0.00018 3.14083 D111 -3.13952 0.00000 0.00005 -0.00005 0.00001 -3.13952 D112 0.00088 -0.00000 0.00016 -0.00038 -0.00023 0.00066 Item Value Threshold Converged? Maximum Force 0.001473 0.000002 NO RMS Force 0.000339 0.000001 NO Maximum Displacement 0.135276 0.000006 NO RMS Displacement 0.022158 0.000004 NO Predicted change in Energy=-7.912222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579129 5.347918 7.257516 2 9 0 -1.132586 7.962365 3.822078 3 9 0 3.861026 9.637749 3.816064 4 8 0 3.101898 5.656315 4.894587 5 1 0 3.279048 5.405289 3.967675 6 7 0 5.306532 7.355416 0.958938 7 7 0 4.426917 5.981571 2.509327 8 7 0 4.973976 7.067198 3.098348 9 7 0 2.037335 7.561254 8.473440 10 7 0 -0.330844 9.347354 15.490605 11 6 0 4.648169 6.200898 1.225897 12 6 0 5.489838 7.875436 2.160377 13 6 0 4.927421 7.210652 4.545068 14 6 0 3.520492 6.962234 5.052876 15 6 0 2.404247 8.032123 4.905004 16 6 0 1.045710 7.539527 4.561687 17 6 0 0.095534 8.395535 4.142371 18 6 0 0.325398 9.828820 4.271100 19 6 0 1.613560 10.198644 4.201735 20 6 0 2.645725 9.372858 4.338973 21 6 0 3.040952 7.615660 6.282280 22 6 0 2.258669 6.952067 7.346028 23 6 0 0.952322 5.556173 8.839388 24 6 0 1.297900 6.782471 9.337601 25 6 0 0.948150 7.319091 10.666453 26 6 0 0.330936 6.515819 11.634905 27 6 0 -0.001370 7.034122 12.876054 28 6 0 0.287403 8.373462 13.165336 29 6 0 0.908919 9.185072 12.210135 30 6 0 1.235312 8.656264 10.970701 31 6 0 -0.053820 8.915570 14.452433 32 1 0 4.322805 5.505644 0.465944 33 1 0 5.975194 8.810563 2.398419 34 1 0 0.822350 6.484785 4.663180 35 1 0 -0.493544 10.460642 4.608570 36 1 0 3.663286 8.409540 6.682457 37 1 0 0.371671 4.773716 9.305181 38 1 0 0.113396 5.474275 11.425835 39 1 0 -0.478250 6.409482 13.622638 40 1 0 1.130706 10.220678 12.441811 41 1 0 1.716078 9.274789 10.222616 42 1 0 5.292844 8.201999 4.801798 43 1 0 5.574566 6.454963 4.997570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.098133 0.000000 3 F 5.954267 5.267173 0.000000 4 O 2.827961 4.939534 4.194199 0.000000 5 H 3.703521 5.101210 4.274974 0.976505 0.000000 6 N 7.589181 7.073061 3.932137 4.820445 4.119003 7 N 5.572855 6.046068 3.923702 2.747897 1.943318 8 N 5.637339 6.214114 2.891626 2.953260 2.527935 9 N 2.566570 5.643089 5.415610 4.191691 5.147033 10 N 9.350255 11.777755 12.407700 11.733844 12.702327 11 C 6.821071 6.577237 4.374986 4.018310 3.166202 12 C 6.903826 6.828273 2.915489 4.254722 3.775651 13 C 4.694487 6.149103 2.749444 2.422945 2.511942 14 C 3.351916 4.915919 2.967162 1.380471 1.913122 15 C 3.663344 3.699565 2.426115 2.476144 2.923032 16 C 3.514993 2.338971 3.589498 2.808063 3.145730 17 C 4.603602 1.341083 3.978506 4.136107 4.371139 18 C 5.528924 2.410600 3.569907 5.050493 5.327639 19 C 5.733108 3.561797 2.348287 4.829901 5.079851 20 C 5.084847 4.065994 1.349281 3.785432 4.034918 21 C 2.868915 4.857079 3.292960 2.401757 3.209334 22 C 1.744392 4.993950 4.716045 2.898200 3.853175 23 C 1.714228 5.942222 7.096028 4.493568 5.400926 24 C 2.542398 6.141694 6.723808 4.925749 5.887077 25 C 3.988046 7.182530 7.796721 6.381057 7.346383 26 C 4.699310 8.079273 9.129198 7.338178 8.289213 27 C 6.075297 9.171465 10.187267 8.673663 9.631898 28 C 6.762013 9.459484 10.088514 9.149293 10.117162 29 C 6.300903 8.719074 8.909561 8.412997 9.372429 30 C 4.985089 7.562490 7.684174 7.028726 7.986743 31 C 8.195212 10.727385 11.356932 10.579873 11.548170 32 H 7.326533 6.860059 5.339554 4.596325 3.655356 33 H 7.411216 7.298410 2.676501 4.943275 4.618188 34 H 2.931853 2.590843 4.460083 2.436442 2.772076 35 H 6.119872 2.695985 4.501944 6.007542 6.340330 36 H 3.748058 5.601975 3.124709 3.330448 4.067333 37 H 2.445525 6.518794 8.121873 5.261792 6.110703 38 H 4.420319 8.096924 9.449225 7.184809 8.102484 39 H 6.773072 9.944374 11.199104 9.463804 10.408842 40 H 7.128941 9.193600 9.066310 9.037676 9.980698 41 H 4.922489 7.127709 6.765830 6.588000 7.519321 42 H 5.288479 6.504109 2.254585 3.359964 3.545803 43 H 4.721909 6.974233 3.802933 2.600487 2.726151 6 7 8 9 10 6 N 0.000000 7 N 2.250529 0.000000 8 N 2.184202 1.350854 0.000000 9 N 8.197424 6.616355 6.144881 0.000000 10 N 15.713599 14.229490 13.671440 7.618336 0.000000 11 C 1.355589 1.320700 2.088708 7.822653 15.432844 12 C 1.321922 2.199611 1.341324 7.202309 14.619914 13 C 3.609018 2.430101 1.454560 4.889542 12.329624 14 C 4.483844 2.872795 2.437994 3.776087 11.378391 15 C 4.944960 3.746362 3.286121 3.618021 11.012062 16 C 5.582858 4.251114 4.218498 4.035542 11.162634 17 C 6.194400 5.220627 5.162718 4.819209 11.396060 18 C 6.473009 5.893016 5.532737 5.072696 11.248989 19 C 5.677827 5.344430 4.723961 5.038142 11.486688 20 C 4.751274 4.245124 3.503708 4.554763 11.542076 21 C 5.791247 4.338931 3.764945 2.410683 9.957964 22 C 7.088517 5.388584 5.042710 1.300445 8.875648 23 C 9.181389 7.233495 7.170526 2.309009 7.762620 24 C 9.305879 7.553642 7.247267 1.378420 6.862281 25 C 10.641084 8.968249 8.575951 2.460543 5.387219 26 C 11.808376 10.016918 9.733172 3.741603 4.829283 27 C 13.049702 11.321954 10.970811 4.880287 3.506490 28 C 13.237229 11.679352 11.180991 5.073050 2.595683 29 C 12.217859 10.804833 10.199742 4.227647 3.510674 30 C 10.885883 9.430545 8.858706 2.842288 4.833217 31 C 14.602803 13.089047 12.554300 6.477303 1.158008 32 H 2.152305 2.100657 3.129222 8.577232 16.191222 33 H 2.153293 3.226865 2.128769 7.346658 14.541651 34 H 5.881096 4.229092 4.474808 4.141625 11.258654 35 H 7.523505 6.977094 6.609842 5.454266 10.940044 36 H 6.047322 4.888065 4.045445 2.563382 9.716793 37 H 10.033833 8.005471 8.060152 3.352103 7.724712 38 H 11.834833 9.918061 9.772905 4.095566 5.632092 39 H 13.954490 12.155224 11.870975 5.845424 3.484555 40 H 12.550045 11.291115 10.583736 4.862354 3.491987 41 H 10.118848 8.814123 8.138953 2.469620 5.652156 42 H 3.935031 3.306895 2.071519 4.948722 12.132119 43 H 4.146469 2.780746 2.083887 5.081098 12.383198 11 12 13 14 15 11 C 0.000000 12 C 2.094215 0.000000 13 C 3.480587 2.538701 0.000000 14 C 4.061657 3.616464 1.516255 0.000000 15 C 4.682350 4.132602 2.677830 1.553233 0.000000 16 C 5.088923 5.062548 3.895653 2.588258 1.485308 17 C 5.835130 5.770383 4.991317 3.822789 2.458421 18 C 6.412600 5.911202 5.301743 4.363154 2.819853 19 C 5.834933 4.958828 4.475226 3.851646 2.411138 20 C 4.874665 3.882980 3.150198 2.661951 1.475220 21 C 5.491057 4.801521 2.596286 1.472534 1.573443 22 C 6.612864 6.179323 3.877431 2.617411 2.673258 23 C 8.487650 8.401025 6.081110 4.786457 4.870091 24 C 8.795582 8.383284 6.027033 4.830227 4.736406 25 C 10.201206 9.658663 7.301897 6.185187 5.985226 26 C 11.273204 10.873339 8.477986 7.327732 7.203426 27 C 12.571342 12.070083 9.681398 8.579673 8.385740 28 C 12.895214 12.182877 9.858545 8.846267 8.534086 29 C 11.980851 11.121942 8.876933 7.936478 7.545213 30 C 10.613088 9.814912 7.550511 6.566006 6.208755 31 C 14.297532 13.524373 11.219420 10.244164 9.898281 32 H 1.080170 3.138309 4.462272 4.879069 5.456118 33 H 3.153753 1.080138 2.875003 4.060545 4.431772 34 H 5.150961 5.475708 4.170425 2.767633 2.226012 35 H 7.484993 6.962600 6.320864 5.343103 3.792462 36 H 5.968429 4.906196 2.757498 2.184174 2.210647 37 H 9.252033 9.320114 7.025111 5.725974 5.840388 38 H 11.186192 10.978179 8.575243 7.378138 7.369655 39 H 13.416515 13.005788 10.595538 9.472924 9.324103 40 H 12.422879 11.410963 9.264656 8.421692 7.950795 41 H 9.949217 9.011057 6.841632 5.943907 5.504070 42 H 4.148142 2.668812 1.087296 2.177450 2.895428 43 H 3.892079 3.174049 1.092987 2.116507 3.542164 16 17 18 19 20 16 C 0.000000 17 C 1.345887 0.000000 18 C 2.417468 1.457297 0.000000 19 C 2.742795 2.357780 1.341992 0.000000 20 C 2.443512 2.738118 2.365677 1.328955 0.000000 21 C 2.635759 3.723292 4.039450 3.610806 2.649602 22 C 3.093369 4.126278 4.633403 4.565414 3.879745 23 C 4.716051 5.555001 6.286318 6.595271 6.139091 24 C 4.842116 5.571182 5.991280 6.176325 5.789043 25 C 6.109524 6.667033 6.898340 7.108247 6.865619 26 C 7.182568 7.728312 8.074752 8.394065 8.170161 27 C 8.395268 8.839687 9.053306 9.373687 9.238970 28 C 8.677169 9.025032 9.012599 9.243167 9.190494 29 C 7.824659 8.147011 7.986438 8.102982 8.062689 30 C 6.508342 6.927710 6.862032 6.952763 6.817814 31 C 10.046359 10.324249 10.229241 10.464380 10.477535 32 H 5.625935 6.303762 7.010587 6.581823 5.724360 33 H 5.531281 6.146871 6.038541 4.919611 3.894520 34 H 1.082899 2.109613 3.403418 3.825139 3.430856 35 H 3.302183 2.197503 1.088003 2.161954 3.333312 36 H 3.479410 4.379622 4.355513 3.681882 2.730445 37 H 5.532158 6.312561 7.134296 7.550979 7.140494 38 H 7.228485 7.847479 8.378379 8.761151 8.475568 39 H 9.257445 9.703046 9.989443 10.367585 10.233634 40 H 8.324191 8.560575 8.219647 8.254241 8.286741 41 H 5.958746 6.353632 6.136896 6.092211 5.957443 42 H 4.305191 5.242551 5.253924 4.228924 2.931273 43 H 4.677265 5.875115 6.282073 5.508001 4.186403 21 22 23 24 25 21 C 0.000000 22 C 1.477797 0.000000 23 C 3.891358 2.425941 0.000000 24 C 3.614889 2.217702 1.368009 0.000000 25 C 4.867109 3.588508 2.538910 1.475173 0.000000 26 C 6.099544 4.722386 3.020258 2.506736 1.401462 27 C 7.285038 5.974588 4.403242 3.777841 2.421804 28 C 7.452031 6.306395 5.205100 4.266605 2.791541 29 C 6.492156 5.519754 4.953053 3.765004 2.422061 30 C 5.130740 4.133982 3.772684 2.486369 1.401092 31 C 8.832824 7.726833 6.618470 5.704276 4.229224 32 H 6.318630 7.327234 9.026477 9.459738 10.896205 33 H 5.012179 6.461067 8.792404 8.610602 9.790610 34 H 2.970279 3.078804 4.280178 4.707969 6.062275 35 H 4.836102 5.232442 6.636578 6.253155 6.974652 36 H 1.085212 2.130142 4.488138 3.910524 4.943002 37 H 4.933522 3.484861 1.079980 2.212249 2.943522 38 H 6.293829 4.840547 2.720333 2.734072 2.162596 39 H 8.229247 6.868840 5.064993 4.653534 3.406029 40 H 6.955213 6.158176 5.896345 4.635229 3.406528 41 H 4.475964 3.736871 4.040390 2.677643 2.147431 42 H 2.758013 4.152306 6.491737 6.208715 7.351875 43 H 3.068696 4.093597 6.077214 6.101885 7.367949 26 27 28 29 30 26 C 0.000000 27 C 1.385467 0.000000 28 C 2.407271 1.400323 0.000000 29 C 2.791033 2.428716 1.399072 0.000000 30 C 2.416726 2.791254 2.407267 1.386495 0.000000 31 C 3.720929 2.455111 1.437683 2.455076 3.721768 32 H 11.903830 13.230479 13.630240 12.771799 11.393373 33 H 11.065087 12.192452 12.184766 11.048854 9.796648 34 H 6.989091 8.272339 8.725820 8.015958 6.683613 35 H 8.100047 8.962955 8.842197 7.834397 6.835308 36 H 6.262386 7.326809 7.309283 6.224405 4.934063 37 H 2.909329 4.242609 5.278832 5.309186 4.312077 38 H 1.084366 2.132939 3.385473 3.875307 3.404540 39 H 2.148761 1.083963 2.156981 3.409297 3.875189 40 H 3.875140 3.409443 2.155657 1.084132 2.150000 41 H 3.394862 3.874397 3.393097 2.147041 1.083208 42 H 8.611334 9.725546 9.748467 8.664219 7.397654 43 H 8.458934 9.669385 9.917013 9.013482 7.704100 31 32 33 34 35 31 C 0.000000 32 H 15.046738 0.000000 33 H 13.478104 4.169813 0.000000 34 H 10.124518 5.552360 6.090171 0.000000 35 H 9.974078 8.056711 7.032219 4.188316 0.000000 36 H 8.628179 6.892939 4.884538 3.981593 5.078116 37 H 6.620438 9.709753 9.767239 4.967800 7.426161 38 H 4.585932 11.740499 11.268794 6.874390 8.468018 39 H 2.673795 14.034446 13.167962 9.053680 9.882588 40 H 2.673763 13.260560 11.239538 8.634760 8.003464 41 H 4.599231 10.779339 8.920405 6.284123 6.148674 42 H 11.055802 5.197205 2.571416 4.790966 6.214587 43 H 11.275095 4.796222 3.530572 4.764060 7.281397 36 37 38 39 40 36 H 0.000000 37 H 5.561711 0.000000 38 H 6.611894 2.248257 0.000000 39 H 8.325784 4.694521 2.459797 0.000000 40 H 6.547087 6.331191 4.959382 4.302128 0.000000 41 H 4.131949 4.786311 4.296537 4.958347 2.482377 42 H 2.497080 7.500101 8.839967 10.692327 8.931308 43 H 3.211262 6.960763 8.491685 10.537099 9.452261 41 42 43 41 H 0.000000 42 H 6.582507 0.000000 43 H 7.080993 1.780401 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251824 0.0636444 0.0616730 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9649141881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-109492.chk" B after Tr= -0.006971 0.009821 -0.005988 Rot= 1.000000 -0.000265 0.000164 0.000471 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3290 2688. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3227 3103. Error on total polarization charges = 0.00816 SCF Done: E(RM062X) = -1754.21931850 A.U. after 11 cycles NFock= 11 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 -0.000096039 -0.000125618 -0.000548746 2 9 0.000138126 0.000010630 0.000163319 3 9 0.000229616 -0.000025034 -0.000409569 4 8 -0.000150711 0.000763692 0.002604906 5 1 0.000472377 -0.000512855 -0.001459444 6 7 0.000012467 -0.000126757 -0.000216536 7 7 0.000395457 0.000238014 -0.000394758 8 7 -0.000454285 0.000017646 0.000657810 9 7 -0.000356234 -0.000171004 0.000144116 10 7 0.000159805 0.000025512 -0.000367965 11 6 0.000563544 0.001420775 0.000129162 12 6 -0.000344818 -0.001071910 -0.000738808 13 6 -0.000050527 -0.000528124 0.000369680 14 6 -0.000579459 -0.000797157 -0.000206431 15 6 -0.000461430 0.001076927 -0.000483837 16 6 0.000009570 -0.000293832 0.000028431 17 6 -0.000074377 0.000482666 -0.000035661 18 6 0.000136425 -0.001043664 -0.000306993 19 6 0.000101507 0.001189405 -0.000016807 20 6 -0.000361016 -0.000683592 0.000465686 21 6 0.000251820 -0.000478916 0.000224025 22 6 -0.000106526 -0.000401187 0.000498728 23 6 0.000531087 0.000309727 -0.000165022 24 6 0.000120235 0.000445175 -0.000086528 25 6 0.000044329 0.000168659 -0.000010586 26 6 0.000184234 0.000452381 -0.000193170 27 6 0.000153978 0.000405971 -0.000146168 28 6 0.000071874 0.000117242 0.000009666 29 6 -0.000200172 -0.000499524 0.000109848 30 6 -0.000069812 -0.000536046 -0.000220457 31 6 -0.000360752 -0.000073683 0.000813073 32 1 0.000027114 0.000043438 -0.000110623 33 1 -0.000037642 0.000178173 -0.000101666 34 1 -0.000087877 0.000002669 0.000015439 35 1 -0.000026790 0.000090921 0.000030349 36 1 0.000017421 0.000236795 0.000058629 37 1 -0.000017012 -0.000046612 -0.000005203 38 1 0.000025277 -0.000142891 -0.000098968 39 1 -0.000025762 0.000079693 0.000161874 40 1 -0.000039877 0.000035822 0.000125795 41 1 0.000081058 -0.000040243 -0.000236540 42 1 -0.000167944 0.000021522 -0.000132997 43 1 0.000341743 -0.000214808 0.000082948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604906 RMS 0.000456225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927988 RMS 0.000363781 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= -8.03D-06 DEPred=-7.91D-05 R= 1.01D-01 Trust test= 1.01D-01 RLast= 8.97D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00782 0.01001 0.01056 0.01103 0.01208 Eigenvalues --- 0.01431 0.01556 0.01574 0.01578 0.01639 Eigenvalues --- 0.01717 0.01782 0.01790 0.01844 0.01949 Eigenvalues --- 0.02046 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02189 0.02206 Eigenvalues --- 0.02211 0.02213 0.02322 0.02380 0.02441 Eigenvalues --- 0.02492 0.02511 0.02549 0.02569 0.02685 Eigenvalues --- 0.02774 0.03006 0.04489 0.04943 0.05321 Eigenvalues --- 0.06145 0.09161 0.09232 0.10898 0.12439 Eigenvalues --- 0.12895 0.15685 0.15862 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16141 0.17914 0.18604 0.20488 0.20883 Eigenvalues --- 0.22020 0.22604 0.22721 0.23034 0.23158 Eigenvalues --- 0.23504 0.23807 0.24101 0.24466 0.24562 Eigenvalues --- 0.24630 0.24931 0.24989 0.24999 0.25000 Eigenvalues --- 0.25000 0.28845 0.30092 0.30400 0.31071 Eigenvalues --- 0.31325 0.32699 0.33460 0.34174 0.34522 Eigenvalues --- 0.34861 0.34975 0.35038 0.35227 0.35299 Eigenvalues --- 0.35389 0.35435 0.35441 0.35495 0.35632 Eigenvalues --- 0.35810 0.35936 0.35947 0.36022 0.38128 Eigenvalues --- 0.39959 0.41890 0.42489 0.45648 0.45996 Eigenvalues --- 0.46590 0.46990 0.47860 0.48380 0.48607 Eigenvalues --- 0.49439 0.50342 0.52143 0.53285 0.54255 Eigenvalues --- 0.55222 0.56043 0.57129 0.58714 0.61330 Eigenvalues --- 0.63814 0.64479 1.29497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.27146509D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64468 0.63991 -0.28459 Iteration 1 RMS(Cart)= 0.01652752 RMS(Int)= 0.00007099 Iteration 2 RMS(Cart)= 0.00014974 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29642 -0.00018 0.00003 -0.00022 -0.00019 3.29624 R2 3.23942 0.00010 -0.00013 0.00020 0.00007 3.23949 R3 2.53428 -0.00017 0.00029 -0.00018 0.00011 2.53439 R4 2.54977 0.00036 -0.00012 0.00016 0.00003 2.54980 R5 1.84533 0.00160 -0.00067 0.00132 0.00065 1.84597 R6 2.60871 -0.00046 0.00022 -0.00062 -0.00040 2.60831 R7 2.56169 -0.00104 0.00040 -0.00092 -0.00052 2.56117 R8 2.49807 -0.00060 0.00099 -0.00128 -0.00030 2.49777 R9 2.55274 -0.00039 0.00084 -0.00136 -0.00053 2.55222 R10 2.49576 0.00047 -0.00024 0.00052 0.00027 2.49603 R11 2.53474 0.00050 -0.00055 0.00077 0.00022 2.53495 R12 2.74872 0.00071 0.00040 0.00015 0.00056 2.74928 R13 2.45748 -0.00018 0.00013 -0.00014 -0.00000 2.45748 R14 2.60484 -0.00077 0.00070 -0.00127 -0.00057 2.60426 R15 2.18832 -0.00036 0.00011 -0.00017 -0.00006 2.18826 R16 2.04123 0.00004 0.00006 -0.00009 -0.00003 2.04120 R17 2.04117 0.00011 -0.00006 0.00012 0.00006 2.04122 R18 2.86531 0.00041 0.00056 -0.00039 0.00017 2.86547 R19 2.05469 -0.00007 -0.00051 0.00055 0.00004 2.05473 R20 2.06545 0.00039 -0.00033 0.00064 0.00031 2.06575 R21 2.93518 0.00028 0.00087 -0.00021 0.00067 2.93585 R22 2.78269 -0.00015 -0.00048 0.00027 -0.00020 2.78248 R23 2.80683 -0.00003 -0.00017 -0.00002 -0.00019 2.80664 R24 2.78776 -0.00008 0.00068 -0.00126 -0.00058 2.78719 R25 2.97338 0.00059 -0.00029 0.00094 0.00064 2.97402 R26 2.54336 -0.00002 0.00003 -0.00006 -0.00003 2.54333 R27 2.04638 0.00002 0.00004 -0.00007 -0.00003 2.04635 R28 2.75389 -0.00035 -0.00020 -0.00014 -0.00034 2.75355 R29 2.53600 0.00015 0.00010 0.00023 0.00033 2.53633 R30 2.05603 0.00008 -0.00007 0.00011 0.00004 2.05607 R31 2.51136 0.00030 0.00012 0.00027 0.00039 2.51175 R32 2.79263 -0.00022 -0.00001 -0.00016 -0.00017 2.79246 R33 2.05075 0.00020 -0.00016 0.00030 0.00014 2.05089 R34 2.58516 0.00007 -0.00005 0.00012 0.00007 2.58523 R35 2.04087 0.00004 -0.00001 0.00001 -0.00001 2.04086 R36 2.78767 -0.00005 0.00006 -0.00007 -0.00000 2.78767 R37 2.64838 -0.00030 0.00027 -0.00045 -0.00018 2.64820 R38 2.64768 -0.00057 0.00049 -0.00094 -0.00045 2.64723 R39 2.61815 0.00029 -0.00027 0.00052 0.00025 2.61840 R40 2.04915 0.00015 -0.00016 0.00024 0.00008 2.04924 R41 2.64623 -0.00037 0.00031 -0.00059 -0.00028 2.64595 R42 2.04839 0.00008 -0.00008 0.00011 0.00003 2.04842 R43 2.64386 -0.00017 0.00016 -0.00029 -0.00013 2.64373 R44 2.71683 0.00043 -0.00040 0.00075 0.00035 2.71717 R45 2.62010 0.00043 -0.00035 0.00070 0.00035 2.62044 R46 2.04871 0.00005 -0.00006 0.00007 0.00000 2.04872 R47 2.04697 0.00018 -0.00020 0.00034 0.00015 2.04711 A1 1.55469 -0.00059 0.00094 -0.00168 -0.00073 1.55397 A2 1.87236 0.00007 0.00152 -0.00175 -0.00023 1.87213 A3 1.79609 -0.00063 0.00222 -0.00382 -0.00160 1.79449 A4 1.79510 -0.00004 0.00199 -0.00252 -0.00053 1.79457 A5 1.91250 -0.00086 -0.00037 -0.00026 -0.00063 1.91187 A6 2.09438 0.00193 0.00120 0.00074 0.00195 2.09632 A7 2.27628 -0.00107 -0.00082 -0.00050 -0.00132 2.27496 A8 1.94996 -0.00007 0.00015 -0.00039 -0.00024 1.94972 A9 1.99783 0.00059 -0.00269 0.00407 0.00138 1.99921 A10 2.16026 -0.00041 0.00159 -0.00249 -0.00090 2.15936 A11 2.12509 -0.00018 0.00110 -0.00157 -0.00048 2.12461 A12 1.92323 0.00094 -0.00116 0.00253 0.00137 1.92460 A13 2.21827 -0.00059 0.00116 -0.00212 -0.00096 2.21731 A14 2.14168 -0.00034 -0.00000 -0.00041 -0.00041 2.14127 A15 1.92479 0.00186 0.00020 0.00216 0.00236 1.92715 A16 1.89021 -0.00116 -0.00077 -0.00247 -0.00324 1.88697 A17 1.90142 -0.00004 0.00101 0.00098 0.00198 1.90340 A18 1.96292 -0.00069 0.00013 -0.00239 -0.00225 1.96067 A19 1.87283 -0.00021 0.00015 0.00123 0.00138 1.87422 A20 1.91096 0.00027 -0.00068 0.00062 -0.00006 1.91090 A21 1.98008 0.00059 0.00062 0.00063 0.00126 1.98133 A22 2.00731 0.00022 -0.00214 0.00389 0.00175 2.00906 A23 2.00068 -0.00024 0.00016 -0.00123 -0.00107 1.99961 A24 2.12011 -0.00058 0.00332 -0.00479 -0.00147 2.11864 A25 2.10492 -0.00048 -0.00233 0.00098 -0.00136 2.10356 A26 2.03855 0.00010 -0.00064 0.00136 0.00072 2.03927 A27 2.14708 -0.00007 0.00209 -0.00372 -0.00163 2.14545 A28 1.94168 -0.00001 -0.00057 0.00089 0.00032 1.94200 A29 2.07678 -0.00003 -0.00136 0.00123 -0.00014 2.07663 A30 2.10618 0.00014 0.00100 -0.00031 0.00070 2.10688 A31 2.10228 -0.00020 0.00060 -0.00118 -0.00058 2.10170 A32 2.08290 0.00018 -0.00060 0.00107 0.00047 2.08338 A33 2.09794 0.00002 -0.00001 0.00011 0.00010 2.09804 A34 2.11238 -0.00016 0.00036 -0.00080 -0.00045 2.11193 A35 2.07513 -0.00002 0.00010 -0.00019 -0.00010 2.07503 A36 2.07906 0.00018 -0.00033 0.00077 0.00044 2.07950 A37 2.00190 0.00041 -0.00054 0.00144 0.00089 2.00280 A38 2.07125 -0.00014 0.00045 -0.00075 -0.00031 2.07094 A39 2.18770 -0.00026 0.00065 -0.00126 -0.00062 2.18707 A40 2.17602 -0.00076 0.00046 -0.00193 -0.00146 2.17455 A41 2.06526 -0.00021 0.00142 -0.00227 -0.00085 2.06441 A42 2.13832 -0.00024 -0.00128 0.00101 -0.00027 2.13804 A43 2.06829 0.00043 -0.00033 0.00119 0.00085 2.06914 A44 2.18230 0.00004 -0.00040 0.00029 -0.00010 2.18220 A45 2.03279 -0.00009 -0.00041 0.00072 0.00031 2.03310 A46 2.13498 0.00026 -0.00120 0.00141 0.00022 2.13519 A47 1.94036 -0.00031 0.00098 -0.00180 -0.00081 1.93955 A48 1.94618 0.00005 0.00051 -0.00042 0.00009 1.94627 A49 1.99157 0.00049 -0.00072 0.00140 0.00069 1.99226 A50 2.19276 -0.00019 -0.00007 -0.00012 -0.00019 2.19257 A51 2.09877 -0.00030 0.00082 -0.00131 -0.00049 2.09828 A52 1.93115 0.00037 -0.00075 0.00134 0.00059 1.93174 A53 2.10200 -0.00021 0.00040 -0.00091 -0.00051 2.10149 A54 2.25004 -0.00016 0.00035 -0.00043 -0.00009 2.24995 A55 1.99726 -0.00020 0.00046 -0.00075 -0.00030 1.99696 A56 2.07876 -0.00013 0.00031 -0.00047 -0.00016 2.07861 A57 2.20714 0.00034 -0.00076 0.00121 0.00045 2.20759 A58 2.11578 0.00028 -0.00064 0.00099 0.00036 2.11614 A59 2.08770 -0.00010 0.00028 -0.00039 -0.00012 2.08758 A60 2.07971 -0.00018 0.00036 -0.00060 -0.00024 2.07947 A61 2.10628 0.00016 -0.00022 0.00039 0.00017 2.10645 A62 2.10093 -0.00017 0.00034 -0.00054 -0.00021 2.10073 A63 2.07594 0.00001 -0.00012 0.00015 0.00003 2.07597 A64 2.08680 0.00017 -0.00033 0.00050 0.00017 2.08697 A65 2.10244 0.00008 -0.00029 0.00047 0.00018 2.10262 A66 2.09393 -0.00026 0.00062 -0.00098 -0.00035 2.09358 A67 2.10065 -0.00043 0.00073 -0.00116 -0.00043 2.10023 A68 2.09053 0.00009 -0.00036 0.00046 0.00011 2.09064 A69 2.09200 0.00033 -0.00038 0.00070 0.00032 2.09232 A70 2.08708 0.00027 -0.00049 0.00078 0.00028 2.08736 A71 2.09338 -0.00026 0.00062 -0.00094 -0.00032 2.09306 A72 2.10273 -0.00001 -0.00012 0.00017 0.00004 2.10277 A73 2.10583 0.00001 -0.00005 0.00009 0.00004 2.10587 A74 2.07826 -0.00019 0.00053 -0.00083 -0.00029 2.07796 A75 2.09910 0.00018 -0.00049 0.00073 0.00025 2.09935 A76 3.13682 0.00040 0.00300 0.00348 0.00648 3.14330 A77 3.14144 0.00001 0.00016 0.00003 0.00019 3.14164 D1 0.01323 -0.00015 -0.00477 0.00402 -0.00075 0.01248 D2 3.14148 -0.00010 -0.00254 0.00183 -0.00070 3.14078 D3 -0.01457 0.00014 0.00465 -0.00391 0.00074 -0.01383 D4 3.12580 0.00004 0.00226 -0.00222 0.00004 3.12584 D5 -0.87382 -0.00004 -0.00022 -0.00055 -0.00077 -0.87459 D6 1.67674 0.00009 0.00367 -0.00270 0.00098 1.67771 D7 2.89555 0.00032 0.00279 -0.00144 0.00135 2.89690 D8 -0.00685 -0.00005 -0.00002 -0.00058 -0.00060 -0.00746 D9 3.13403 0.00001 0.00110 -0.00134 -0.00025 3.13378 D10 0.00651 0.00001 -0.00213 0.00284 0.00071 0.00722 D11 -3.13249 0.00010 -0.00106 0.00185 0.00078 -3.13170 D12 0.00007 -0.00007 -0.00332 0.00354 0.00021 0.00028 D13 3.13412 -0.00007 -0.00167 0.00142 -0.00025 3.13387 D14 0.00429 0.00008 0.00208 -0.00182 0.00025 0.00455 D15 -3.13660 0.00002 0.00098 -0.00108 -0.00009 -3.13670 D16 -0.00439 0.00004 0.00359 -0.00420 -0.00061 -0.00500 D17 3.13475 -0.00005 0.00258 -0.00327 -0.00069 3.13406 D18 -3.13740 0.00002 0.00169 -0.00180 -0.00011 -3.13751 D19 0.00174 -0.00006 0.00069 -0.00087 -0.00019 0.00155 D20 -0.85230 -0.00046 -0.00192 -0.00039 -0.00231 -0.85461 D21 -3.00707 -0.00002 -0.00171 0.00283 0.00112 -3.00595 D22 1.19890 0.00034 -0.00102 0.00294 0.00193 1.20083 D23 2.27996 -0.00045 0.00013 -0.00300 -0.00287 2.27708 D24 0.12518 -0.00001 0.00035 0.00021 0.00056 0.12575 D25 -1.95204 0.00035 0.00104 0.00033 0.00137 -1.95066 D26 -0.00791 0.00011 0.00346 -0.00293 0.00054 -0.00737 D27 -3.13695 0.00007 0.00137 -0.00088 0.00049 -3.13647 D28 -0.00381 0.00000 0.00027 -0.00021 0.00006 -0.00375 D29 -3.13774 -0.00002 -0.00154 0.00159 0.00005 -3.13769 D30 1.17019 0.00114 0.01631 0.00479 0.02110 1.19129 D31 -1.33777 0.00066 0.01426 0.00366 0.01793 -1.31984 D32 -2.64053 0.00089 0.01419 0.00485 0.01904 -2.62150 D33 -3.00109 0.00050 0.01556 0.00153 0.01709 -2.98400 D34 0.77414 0.00002 0.01351 0.00040 0.01392 0.78806 D35 -0.52862 0.00025 0.01343 0.00160 0.01503 -0.51360 D36 -0.89858 0.00028 0.01490 0.00168 0.01658 -0.88200 D37 2.87665 -0.00020 0.01285 0.00055 0.01341 2.89005 D38 1.57388 0.00003 0.01277 0.00175 0.01451 1.58840 D39 -0.04087 -0.00014 0.00242 -0.00368 -0.00126 -0.04213 D40 -2.56019 -0.00018 0.00110 -0.00145 -0.00035 -2.56053 D41 2.45800 0.00047 0.00545 -0.00368 0.00177 2.45977 D42 -0.06132 0.00042 0.00413 -0.00145 0.00268 -0.05864 D43 0.07788 -0.00010 0.00153 -0.00367 -0.00214 0.07573 D44 2.66340 -0.00009 0.00106 -0.00253 -0.00147 2.66193 D45 -2.38726 -0.00014 0.00353 -0.00441 -0.00088 -2.38814 D46 0.19826 -0.00013 0.00306 -0.00327 -0.00021 0.19805 D47 -2.89729 -0.00001 -0.00237 0.00378 0.00141 -2.89588 D48 0.25693 0.00001 -0.00206 0.00391 0.00185 0.25878 D49 -0.30771 0.00000 -0.00027 0.00016 -0.00011 -0.30781 D50 2.84651 0.00002 0.00004 0.00029 0.00033 2.84684 D51 2.26274 0.00021 -0.00139 0.00295 0.00156 2.26429 D52 -0.86623 0.00024 -0.00109 0.00308 0.00199 -0.86424 D53 0.10794 0.00026 0.00284 -0.00148 0.00135 0.10929 D54 3.09253 0.00012 0.00136 -0.00190 -0.00054 3.09199 D55 -2.44141 0.00018 0.00167 0.00038 0.00205 -2.43936 D56 0.54319 0.00004 0.00020 -0.00004 0.00016 0.54335 D57 1.28230 0.00003 0.00372 -0.00304 0.00067 1.28297 D58 -2.01629 -0.00011 0.00224 -0.00346 -0.00122 -2.01751 D59 -0.18975 0.00009 -0.00029 0.00127 0.00098 -0.18877 D60 -2.55061 0.00010 -0.00098 0.00260 0.00162 -2.54898 D61 2.32596 0.00026 -0.00215 0.00479 0.00264 2.32860 D62 -0.03489 0.00027 -0.00284 0.00612 0.00328 -0.03161 D63 3.13490 0.00012 -0.00132 0.00274 0.00141 3.13632 D64 -0.20371 0.00012 -0.00063 0.00141 0.00078 -0.20293 D65 -0.01942 0.00010 -0.00164 0.00261 0.00098 -0.01845 D66 2.92514 0.00010 -0.00094 0.00129 0.00035 2.92549 D67 -2.81667 -0.00002 0.00209 -0.00372 -0.00163 -2.81830 D68 0.53829 -0.00001 -0.00047 -0.00090 -0.00137 0.53692 D69 0.51771 -0.00000 0.00139 -0.00236 -0.00097 0.51674 D70 -2.41052 0.00001 -0.00118 0.00047 -0.00071 -2.41123 D71 -0.28372 0.00002 -0.00144 0.00240 0.00096 -0.28277 D72 2.62809 0.00003 0.00128 -0.00054 0.00074 2.62883 D73 2.72049 -0.00016 -0.00071 -0.00177 -0.00249 2.71800 D74 -0.25716 -0.00002 0.00056 -0.00102 -0.00046 -0.25763 D75 -0.14926 -0.00007 -0.00301 0.00456 0.00155 -0.14771 D76 2.97824 -0.00002 -0.00066 0.00227 0.00161 2.97985 D77 1.16645 0.00010 -0.00319 0.00503 0.00184 1.16829 D78 -1.98924 0.00015 -0.00084 0.00274 0.00190 -1.98734 D79 -2.75814 -0.00004 -0.00232 0.00316 0.00084 -2.75729 D80 0.36936 0.00001 0.00003 0.00088 0.00091 0.37027 D81 0.01369 -0.00011 -0.00385 0.00323 -0.00062 0.01307 D82 -3.13623 -0.00009 -0.00188 0.00127 -0.00061 -3.13684 D83 -3.12656 0.00000 -0.00120 0.00136 0.00016 -3.12639 D84 0.00671 0.00003 0.00076 -0.00060 0.00017 0.00688 D85 -3.01463 0.00002 0.00099 -0.00077 0.00023 -3.01440 D86 0.12780 0.00001 0.00088 -0.00079 0.00008 0.12789 D87 0.13564 -0.00000 -0.00106 0.00128 0.00022 0.13586 D88 -3.00512 -0.00001 -0.00117 0.00125 0.00008 -3.00504 D89 -3.13344 -0.00001 0.00000 -0.00014 -0.00014 -3.13358 D90 0.01707 0.00000 -0.00022 0.00028 0.00006 0.01713 D91 0.00732 -0.00000 0.00012 -0.00011 0.00000 0.00733 D92 -3.12536 0.00001 -0.00010 0.00031 0.00020 -3.12515 D93 3.13502 0.00001 0.00010 0.00002 0.00012 3.13513 D94 -0.00517 0.00001 0.00007 0.00003 0.00010 -0.00507 D95 -0.00576 0.00000 -0.00001 -0.00001 -0.00002 -0.00578 D96 3.13724 -0.00000 -0.00004 0.00000 -0.00004 3.13720 D97 -0.00375 -0.00000 -0.00006 0.00004 -0.00003 -0.00378 D98 -3.14108 0.00001 -0.00018 0.00029 0.00012 -3.14096 D99 3.12906 -0.00002 0.00016 -0.00038 -0.00023 3.12883 D100 -0.00827 -0.00001 0.00004 -0.00013 -0.00008 -0.00836 D101 -0.00146 0.00001 -0.00009 0.00017 0.00007 -0.00138 D102 -3.14016 0.00000 0.00004 -0.00003 0.00000 -3.14015 D103 3.13590 -0.00001 0.00002 -0.00009 -0.00007 3.13583 D104 -0.00281 -0.00001 0.00015 -0.00029 -0.00014 -0.00295 D105 0.00299 -0.00001 0.00020 -0.00029 -0.00009 0.00290 D106 -3.14001 -0.00000 0.00008 -0.00009 -0.00001 -3.14002 D107 -3.14149 -0.00000 0.00007 -0.00009 -0.00002 -3.14151 D108 -0.00131 0.00000 -0.00005 0.00011 0.00006 -0.00125 D109 0.00066 0.00000 -0.00015 0.00021 0.00007 0.00073 D110 3.14083 0.00001 -0.00012 0.00020 0.00008 3.14091 D111 -3.13952 -0.00000 -0.00003 0.00002 -0.00001 -3.13953 D112 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.001928 0.000002 NO RMS Force 0.000364 0.000001 NO Maximum Displacement 0.110132 0.000006 NO RMS Displacement 0.016536 0.000004 NO Predicted change in Energy=-6.175207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.577760 5.338428 7.263490 2 9 0 -1.132508 7.957117 3.824666 3 9 0 3.866444 9.613410 3.809397 4 8 0 3.099585 5.640354 4.901956 5 1 0 3.276397 5.385846 3.975569 6 7 0 5.305563 7.399994 0.963445 7 7 0 4.420127 6.001457 2.489539 8 7 0 4.971194 7.073825 3.098151 9 7 0 2.036830 7.555055 8.474062 10 7 0 -0.327430 9.370108 15.483900 11 6 0 4.642657 6.243939 1.210354 12 6 0 5.489790 7.896731 2.174383 13 6 0 4.926187 7.193669 4.547363 14 6 0 3.518954 6.946405 5.055154 15 6 0 2.404619 8.018536 4.905421 16 6 0 1.044607 7.529047 4.563929 17 6 0 0.097568 8.387167 4.141891 18 6 0 0.332493 9.819957 4.264835 19 6 0 1.621854 10.186064 4.194658 20 6 0 2.650636 9.356257 4.335024 21 6 0 3.040990 7.602803 6.283458 22 6 0 2.257986 6.942367 7.348513 23 6 0 0.951831 5.551416 8.845118 24 6 0 1.297348 6.779044 9.340192 25 6 0 0.947647 7.319735 10.667404 26 6 0 0.330499 6.519878 11.638585 27 6 0 -0.001546 7.042215 12.878260 28 6 0 0.287403 8.382242 13.163449 29 6 0 0.908821 9.190414 12.205376 30 6 0 1.234997 8.657578 10.967404 31 6 0 -0.053588 8.928470 14.449070 32 1 0 4.314781 5.563923 0.437818 33 1 0 5.978176 8.825881 2.429189 34 1 0 0.817384 6.475522 4.669229 35 1 0 -0.484464 10.455805 4.599614 36 1 0 3.664317 8.396863 6.681925 37 1 0 0.370924 4.770316 9.312859 38 1 0 0.112928 5.477624 11.432877 39 1 0 -0.478317 6.420136 13.627072 40 1 0 1.130804 10.226700 12.433804 41 1 0 1.715810 9.273496 10.217089 42 1 0 5.295281 8.180342 4.816627 43 1 0 5.571660 6.429862 4.988882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.101822 0.000000 3 F 5.953512 5.266219 0.000000 4 O 2.825589 4.943537 4.191293 0.000000 5 H 3.701087 5.106138 4.271775 0.976847 0.000000 6 N 7.605073 7.067229 3.881973 4.845053 4.152974 7 N 5.595468 6.036466 3.885201 2.773803 1.973672 8 N 5.645976 6.209928 2.859341 2.968413 2.547837 9 N 2.567034 5.641209 5.416956 4.189924 5.145719 10 N 9.351970 11.772104 12.407329 11.731711 12.700536 11 C 6.844998 6.566745 4.325605 4.046395 3.201469 12 C 6.909985 6.825094 2.873239 4.271296 3.801042 13 C 4.693744 6.149222 2.742771 2.423840 2.513360 14 C 3.351205 4.916476 2.964047 1.380257 1.913029 15 C 3.664310 3.699063 2.425247 2.477649 2.925009 16 C 3.517199 2.338714 3.588405 2.811469 3.149661 17 C 4.607619 1.341142 3.977266 4.139419 4.374991 18 C 5.534142 2.410425 3.569159 5.052901 5.330252 19 C 5.737529 3.562528 2.348306 4.831919 5.082086 20 C 5.086249 4.065739 1.349297 3.785618 4.035461 21 C 2.868606 4.856879 3.293158 2.400664 3.208842 22 C 1.744293 4.994263 4.716668 2.896406 3.851840 23 C 1.714263 5.944476 7.096003 4.491022 5.398475 24 C 2.542970 6.141097 6.724847 4.923678 5.885305 25 C 3.988640 7.180276 7.798242 6.378992 7.344634 26 C 4.700312 8.078574 9.130664 7.336454 8.287711 27 C 6.076409 9.169716 10.189047 8.672004 9.630492 28 C 6.763087 9.455673 10.090769 9.147600 10.115810 29 C 6.301390 8.713457 8.911730 8.410845 9.370693 30 C 4.985301 7.557408 7.686039 7.026378 7.984817 31 C 8.196478 10.723132 11.359509 10.578355 11.547000 32 H 7.357441 6.846246 5.288373 4.627210 3.691292 33 H 7.409214 7.298214 2.642836 4.954639 4.639476 34 H 2.932805 2.590461 4.458970 2.441334 2.777644 35 H 6.126708 2.695171 4.501608 6.010440 6.343342 36 H 3.747795 5.600610 3.126061 3.329498 4.067071 37 H 2.445223 6.521984 8.121719 5.259146 6.107972 38 H 4.421414 8.098387 9.450453 7.183281 8.101075 39 H 6.774417 9.943713 11.200924 9.462404 10.407648 40 H 7.129314 9.186448 9.068641 9.035453 9.978937 41 H 4.922150 7.121013 6.767517 6.585225 7.517035 42 H 5.280490 6.507709 2.260480 3.358556 3.548588 43 H 4.724014 6.973792 3.799200 2.596543 2.717537 6 7 8 9 10 6 N 0.000000 7 N 2.251414 0.000000 8 N 2.185213 1.350576 0.000000 9 N 8.192558 6.626332 6.143492 0.000000 10 N 15.698904 14.238698 13.665838 7.617216 0.000000 11 C 1.355312 1.320845 2.088162 7.827567 15.434015 12 C 1.321763 2.198992 1.341440 7.192052 14.599799 13 C 3.609842 2.431482 1.454855 4.888553 12.326607 14 C 4.487738 2.878787 2.440306 3.775722 11.376633 15 C 4.933279 3.737294 3.278111 3.617358 11.008863 16 C 5.579954 4.246264 4.215901 4.034144 11.158753 17 C 6.180634 5.206380 5.154269 4.818802 11.392452 18 C 6.441026 5.868676 5.515427 5.074656 11.247458 19 C 5.636721 5.314949 4.701748 5.040606 11.485316 20 C 4.716264 4.218008 3.482003 4.555515 11.539779 21 C 5.785495 4.342827 3.761873 2.410262 9.955791 22 C 7.089869 5.400907 5.044241 1.300444 8.874842 23 C 9.192007 7.254309 7.176395 2.308566 7.764815 24 C 9.307053 7.568872 7.248939 1.378117 6.862847 25 C 10.637889 8.981840 8.575721 2.460172 5.387810 26 C 11.810354 10.034881 9.735600 3.741305 4.831474 27 C 13.048227 11.338426 10.971768 4.880056 3.509223 28 C 13.228259 11.691018 11.178555 5.072977 2.595842 29 C 12.203194 10.811855 10.194331 4.227235 3.508465 30 C 10.873371 9.437914 8.853959 2.841698 4.831938 31 C 14.591738 13.100073 12.551156 6.477410 1.157976 32 H 2.151532 2.100499 3.128587 8.586902 16.199438 33 H 2.152665 3.226225 2.128667 7.327325 14.508010 34 H 5.893321 4.237398 4.481115 4.138743 11.253726 35 H 7.488933 6.953319 6.592146 5.457346 10.939429 36 H 6.032283 4.887260 4.037548 2.563028 9.713703 37 H 10.048810 8.029287 8.067914 3.351655 7.728359 38 H 11.843478 9.940305 9.778460 4.095327 5.635258 39 H 13.956390 12.174345 11.873612 5.845299 3.488971 40 H 12.529485 11.294278 10.575615 4.861906 3.487590 41 H 10.100804 8.816722 8.131135 2.468651 5.650086 42 H 3.931419 3.305869 2.069438 4.938149 12.116977 43 H 4.149230 2.785009 2.085693 5.089947 12.393132 11 12 13 14 15 11 C 0.000000 12 C 2.092536 0.000000 13 C 3.481092 2.538301 0.000000 14 C 4.066773 3.617478 1.516343 0.000000 15 C 4.670281 4.122097 2.677110 1.553586 0.000000 16 C 5.083693 5.060116 3.896077 2.589048 1.485210 17 C 5.817660 5.760874 4.990431 3.823052 2.457915 18 C 6.379284 5.887826 5.298984 4.362962 2.819427 19 C 5.794106 4.927827 4.471850 3.851601 2.411655 20 C 4.839239 3.854787 3.146428 2.660818 1.474915 21 C 5.490740 4.792443 2.595262 1.472426 1.573781 22 C 6.622043 6.174706 3.876712 2.617166 2.673639 23 C 8.508314 8.401921 6.079737 4.785389 4.870163 24 C 8.807479 8.377028 6.025910 4.829606 4.735988 25 C 10.210104 9.648595 7.300656 6.184525 5.984274 26 C 11.287995 10.866697 8.477014 7.327328 7.203016 27 C 12.583557 12.060595 9.680359 8.579283 8.385046 28 C 12.900273 12.167996 9.857382 8.845847 8.532873 29 C 11.979723 11.103140 8.875325 7.935620 7.543213 30 C 10.613096 9.797926 7.548830 6.565004 6.206773 31 C 14.301224 13.507829 11.218356 10.243891 9.897070 32 H 1.080156 3.136606 4.462987 4.885119 5.443650 33 H 3.152077 1.080170 2.873579 4.059051 4.421973 34 H 5.162379 5.484110 4.172871 2.769323 2.226206 35 H 7.450790 6.937024 6.318181 5.343292 3.792176 36 H 5.960731 4.888804 2.756147 2.184340 2.210416 37 H 9.277384 9.323899 7.023747 5.724816 5.840579 38 H 11.207393 10.976449 8.574531 7.377919 7.369923 39 H 13.432434 12.998566 10.594722 9.472746 9.323808 40 H 12.416172 11.387942 9.262838 8.420694 7.948279 41 H 9.943134 8.990190 6.839444 5.942412 5.501199 42 H 4.144970 2.664530 1.087316 2.175966 2.896548 43 H 3.895496 3.174872 1.093150 2.117737 3.544151 16 17 18 19 20 16 C 0.000000 17 C 1.345871 0.000000 18 C 2.417609 1.457118 0.000000 19 C 2.743959 2.358444 1.342166 0.000000 20 C 2.443445 2.737625 2.365106 1.329162 0.000000 21 C 2.635861 3.723609 4.040614 3.612515 2.650164 22 C 3.093605 4.127624 4.636499 4.568702 3.880999 23 C 4.716800 5.558020 6.291504 6.599672 6.140334 24 C 4.841391 5.572061 5.994776 6.179773 5.790087 25 C 6.107832 6.666661 6.900900 7.111036 6.866340 26 C 7.181860 7.729259 8.078534 8.397652 8.171296 27 C 8.394018 8.839846 9.056409 9.376788 9.239899 28 C 8.674851 9.023557 9.014122 9.245201 9.191010 29 C 7.821144 8.143901 7.986281 8.103785 8.062497 30 C 6.504945 6.924918 6.862220 6.953848 6.817671 31 C 10.043925 10.322490 10.230468 10.466213 10.478061 32 H 5.619657 6.282973 6.972697 6.536810 5.686774 33 H 5.529828 6.140632 6.019262 4.893313 3.871179 34 H 1.082882 2.109646 3.403513 3.826292 3.430909 35 H 3.302309 2.197165 1.088025 2.161788 3.332846 36 H 3.478777 4.378763 4.355292 3.682307 2.730555 37 H 5.533243 6.316268 7.140231 7.555867 7.141903 38 H 7.229025 7.850105 8.383609 8.765733 8.477221 39 H 9.256864 9.704098 9.993382 10.371276 10.234906 40 H 8.319837 8.556125 8.217956 8.253866 8.286000 41 H 5.954143 6.349197 6.135268 6.091903 5.956461 42 H 4.307699 5.245403 5.255670 4.231291 2.934087 43 H 4.677927 5.874872 6.282186 5.508249 4.186132 21 22 23 24 25 21 C 0.000000 22 C 1.477706 0.000000 23 C 3.890357 2.424997 0.000000 24 C 3.614206 2.217269 1.368047 0.000000 25 C 4.866333 3.588095 2.539231 1.475171 0.000000 26 C 6.098924 4.722119 3.021163 2.506905 1.401369 27 C 7.284415 5.974408 4.404276 3.778137 2.421956 28 C 7.451446 6.306339 5.206057 4.267028 2.791968 29 C 6.491207 5.519337 4.953332 3.764962 2.422046 30 C 5.129670 4.133379 3.772602 2.486081 1.400856 31 C 8.832385 7.726958 6.619641 5.704884 4.229835 32 H 6.320687 7.340860 9.054959 9.478063 10.911686 33 H 4.997837 6.448813 8.783531 8.594280 9.769487 34 H 2.970003 3.077636 4.279030 4.705357 6.058694 35 H 4.837745 5.236576 6.643816 6.258315 6.978822 36 H 1.085285 2.130180 4.487043 3.909765 4.942120 37 H 4.932495 3.483886 1.079977 2.212238 2.943966 38 H 6.293366 4.840328 2.721342 2.734205 2.162423 39 H 8.228784 6.868797 5.066269 4.653939 3.406213 40 H 6.954165 6.157724 5.896523 4.635138 3.406489 41 H 4.474457 3.735885 4.039783 2.677003 2.147100 42 H 2.750813 4.143452 6.481169 6.197559 7.339901 43 H 3.075063 4.100117 6.081533 6.109465 7.376922 26 27 28 29 30 26 C 0.000000 27 C 1.385600 0.000000 28 C 2.407378 1.400177 0.000000 29 C 2.790604 2.428229 1.399002 0.000000 30 C 2.416271 2.791023 2.407563 1.386680 0.000000 31 C 3.721246 2.455220 1.437867 2.455404 3.722343 32 H 11.926673 13.250685 13.642009 12.776049 11.398594 33 H 11.046577 12.170523 12.157552 11.018398 9.768684 34 H 6.986483 8.269219 8.721711 8.010775 6.678531 35 H 8.105727 8.967820 8.845040 7.835182 6.836587 36 H 6.261461 7.325858 7.308483 6.223424 4.933042 37 H 2.910601 4.244095 5.280154 5.309732 4.312186 38 H 1.084410 2.133115 3.385576 3.874920 3.404088 39 H 2.149003 1.083980 2.156648 3.408784 3.874975 40 H 3.874712 3.408915 2.155397 1.084134 2.150193 41 H 3.394429 3.874243 3.393482 2.147422 1.083285 42 H 8.599145 9.712962 9.735967 8.651872 7.385507 43 H 8.467373 9.678734 9.927674 9.024439 7.714407 31 32 33 34 35 31 C 0.000000 32 H 15.057158 0.000000 33 H 13.448801 4.168070 0.000000 34 H 10.120318 5.564858 6.097191 0.000000 35 H 9.976483 8.017719 7.009501 4.188354 0.000000 36 H 8.627513 6.887490 4.860428 3.980895 5.078154 37 H 6.622017 9.744238 9.760830 4.966926 7.434458 38 H 4.586227 11.770911 11.255148 6.873063 8.475415 39 H 2.673540 14.059279 13.147870 9.051236 9.888462 40 H 2.673852 13.258314 11.204982 8.628916 8.002257 41 H 4.599943 10.777278 8.889292 6.278103 6.147771 42 H 11.043281 5.194324 2.565722 4.793714 6.215326 43 H 11.286346 4.800186 3.529617 4.765229 7.282609 36 37 38 39 40 36 H 0.000000 37 H 5.560584 0.000000 38 H 6.611042 2.249739 0.000000 39 H 8.324899 4.696333 2.460160 0.000000 40 H 6.546076 6.331654 4.958997 4.301522 0.000000 41 H 4.130684 4.785914 4.296046 4.958209 2.482873 42 H 2.487219 7.489570 8.828150 10.679733 8.919183 43 H 3.220783 6.964088 8.498799 10.546119 9.463828 41 42 43 41 H 0.000000 42 H 6.570585 0.000000 43 H 7.091402 1.780516 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257701 0.0636255 0.0617061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.6116213094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.010249 -0.010491 0.007057 Rot= 1.000000 0.000247 -0.000058 -0.000406 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1167 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2658 606. Error on total polarization charges = 0.00817 SCF Done: E(RM062X) = -1754.21937325 A.U. after 11 cycles NFock= 11 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 -0.000085119 -0.000004444 -0.000282674 2 9 0.000177855 0.000071352 0.000118706 3 9 0.000045258 0.000442038 -0.000082663 4 8 0.000276007 0.000286823 0.000806233 5 1 0.000055639 -0.000155458 -0.000849285 6 7 -0.000106120 -0.000036014 0.000310167 7 7 0.000022267 -0.000076905 0.000180753 8 7 -0.000217048 -0.000178574 0.000440679 9 7 -0.000244195 -0.000168954 -0.000003501 10 7 0.000042919 -0.000183162 -0.000244055 11 6 0.000178827 0.000539243 0.000023821 12 6 0.000241204 -0.000536347 -0.000546434 13 6 -0.000094267 -0.000055397 -0.000151425 14 6 -0.000199396 -0.000418430 -0.000002713 15 6 -0.000299419 0.000550229 -0.000392468 16 6 0.000114902 -0.000223262 0.000031041 17 6 -0.000165811 0.000325341 -0.000035730 18 6 0.000165058 -0.000816987 -0.000158279 19 6 0.000130084 0.000817917 -0.000009378 20 6 -0.000501176 -0.000454910 0.000290985 21 6 0.000199062 -0.000211322 0.000213777 22 6 -0.000054712 -0.000208786 0.000309061 23 6 0.000346713 0.000181142 -0.000073672 24 6 0.000031977 0.000266799 -0.000038036 25 6 0.000016462 0.000048798 0.000009493 26 6 0.000115044 0.000331522 -0.000085953 27 6 0.000150098 0.000251525 -0.000225300 28 6 -0.000053039 -0.000097121 0.000112241 29 6 -0.000125554 -0.000371237 0.000032872 30 6 -0.000054386 -0.000303029 -0.000098404 31 6 -0.000088246 0.000351883 0.000479704 32 1 -0.000001538 -0.000009519 -0.000103485 33 1 -0.000044175 0.000145849 -0.000098264 34 1 -0.000085577 -0.000029795 0.000056347 35 1 -0.000047739 0.000076072 -0.000017502 36 1 0.000014409 0.000133046 0.000074528 37 1 -0.000026813 -0.000039668 0.000031111 38 1 0.000015029 -0.000123309 -0.000084807 39 1 -0.000024801 0.000047396 0.000121480 40 1 -0.000027711 0.000044314 0.000098447 41 1 0.000055241 -0.000028260 -0.000162398 42 1 -0.000040680 0.000004182 0.000040393 43 1 0.000193468 -0.000184579 -0.000035413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849285 RMS 0.000250324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855742 RMS 0.000168588 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= -5.47D-05 DEPred=-6.18D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 5.0454D-01 1.5703D-01 Trust test= 8.87D-01 RLast= 5.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00746 0.01020 0.01051 0.01103 0.01200 Eigenvalues --- 0.01436 0.01558 0.01574 0.01620 0.01640 Eigenvalues --- 0.01710 0.01783 0.01790 0.01863 0.01951 Eigenvalues --- 0.02052 0.02091 0.02100 0.02101 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02232 0.02327 0.02381 0.02461 Eigenvalues --- 0.02502 0.02545 0.02570 0.02602 0.02719 Eigenvalues --- 0.02803 0.03002 0.04593 0.05218 0.05455 Eigenvalues --- 0.06593 0.09181 0.09293 0.11588 0.12707 Eigenvalues --- 0.13993 0.15695 0.15885 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16163 0.17906 0.18515 0.20607 0.20734 Eigenvalues --- 0.22014 0.22576 0.22988 0.23137 0.23273 Eigenvalues --- 0.23493 0.23806 0.24184 0.24512 0.24534 Eigenvalues --- 0.24677 0.24988 0.24998 0.25000 0.25000 Eigenvalues --- 0.25749 0.29295 0.30387 0.30420 0.31253 Eigenvalues --- 0.32694 0.33399 0.33474 0.34384 0.34844 Eigenvalues --- 0.34981 0.35046 0.35162 0.35238 0.35284 Eigenvalues --- 0.35384 0.35434 0.35479 0.35565 0.35603 Eigenvalues --- 0.35890 0.35919 0.35943 0.37659 0.39826 Eigenvalues --- 0.41734 0.42035 0.42499 0.45704 0.45842 Eigenvalues --- 0.46658 0.47568 0.47879 0.48200 0.48719 Eigenvalues --- 0.49464 0.51308 0.52094 0.53092 0.54348 Eigenvalues --- 0.55191 0.55390 0.57367 0.58723 0.60243 Eigenvalues --- 0.62324 0.64591 1.29651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.26704672D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21349 0.05175 -0.01258 -0.25266 Iteration 1 RMS(Cart)= 0.00651611 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29624 -0.00012 -0.00010 -0.00034 -0.00044 3.29579 R2 3.23949 0.00009 -0.00041 0.00049 0.00008 3.23957 R3 2.53439 -0.00022 0.00148 -0.00095 0.00054 2.53493 R4 2.54980 0.00016 -0.00103 0.00072 -0.00031 2.54950 R5 1.84597 0.00086 -0.00250 0.00290 0.00040 1.84637 R6 2.60831 -0.00022 -0.00027 -0.00050 -0.00077 2.60754 R7 2.56117 -0.00038 0.00100 -0.00140 -0.00040 2.56077 R8 2.49777 -0.00046 0.00170 -0.00174 -0.00004 2.49773 R9 2.55222 -0.00011 -0.00037 -0.00043 -0.00080 2.55142 R10 2.49603 0.00016 -0.00019 0.00049 0.00030 2.49633 R11 2.53495 0.00025 -0.00120 0.00113 -0.00006 2.53490 R12 2.74928 -0.00019 0.00072 -0.00049 0.00023 2.74951 R13 2.45748 -0.00018 0.00064 -0.00053 0.00011 2.45759 R14 2.60426 -0.00045 0.00066 -0.00149 -0.00083 2.60343 R15 2.18826 -0.00030 0.00028 -0.00036 -0.00008 2.18818 R16 2.04120 0.00008 -0.00021 0.00024 0.00003 2.04123 R17 2.04122 0.00008 -0.00026 0.00033 0.00007 2.04130 R18 2.86547 0.00003 -0.00018 0.00012 -0.00005 2.86542 R19 2.05473 -0.00000 -0.00038 0.00030 -0.00007 2.05466 R20 2.06575 0.00023 -0.00066 0.00105 0.00039 2.06615 R21 2.93585 0.00071 0.00159 0.00158 0.00317 2.93902 R22 2.78248 0.00014 -0.00086 0.00030 -0.00056 2.78192 R23 2.80664 -0.00004 -0.00091 0.00029 -0.00062 2.80602 R24 2.78719 0.00030 -0.00142 0.00082 -0.00059 2.78659 R25 2.97402 0.00009 0.00075 0.00068 0.00143 2.97544 R26 2.54333 -0.00001 -0.00002 -0.00004 -0.00005 2.54327 R27 2.04635 0.00005 -0.00016 0.00016 -0.00001 2.04634 R28 2.75355 -0.00035 -0.00078 -0.00054 -0.00132 2.75223 R29 2.53633 0.00003 0.00140 -0.00044 0.00096 2.53729 R30 2.05607 0.00007 -0.00024 0.00031 0.00006 2.05613 R31 2.51175 0.00013 0.00146 -0.00030 0.00116 2.51291 R32 2.79246 -0.00008 0.00003 -0.00027 -0.00024 2.79222 R33 2.05089 0.00013 -0.00044 0.00059 0.00016 2.05105 R34 2.58523 -0.00000 0.00010 0.00000 0.00010 2.58534 R35 2.04086 0.00006 -0.00022 0.00022 -0.00000 2.04086 R36 2.78767 -0.00005 0.00031 -0.00027 0.00004 2.78771 R37 2.64820 -0.00023 0.00056 -0.00080 -0.00024 2.64796 R38 2.64723 -0.00035 0.00044 -0.00115 -0.00071 2.64653 R39 2.61840 0.00015 -0.00008 0.00048 0.00040 2.61880 R40 2.04924 0.00013 -0.00047 0.00057 0.00010 2.04934 R41 2.64595 -0.00021 0.00032 -0.00071 -0.00039 2.64556 R42 2.04842 0.00007 -0.00030 0.00031 0.00001 2.04844 R43 2.64373 -0.00013 0.00013 -0.00038 -0.00025 2.64348 R44 2.71717 0.00029 -0.00052 0.00107 0.00055 2.71772 R45 2.62044 0.00023 -0.00016 0.00072 0.00056 2.62101 R46 2.04872 0.00006 -0.00032 0.00028 -0.00003 2.04868 R47 2.04711 0.00012 -0.00033 0.00054 0.00020 2.04732 A1 1.55397 -0.00030 0.00102 -0.00185 -0.00083 1.55314 A2 1.87213 -0.00005 0.00080 -0.00109 -0.00030 1.87183 A3 1.79449 -0.00001 0.00050 -0.00194 -0.00143 1.79306 A4 1.79457 -0.00013 0.00059 -0.00126 -0.00067 1.79390 A5 1.91187 -0.00016 0.00094 -0.00104 -0.00009 1.91178 A6 2.09632 -0.00005 0.00061 0.00034 0.00095 2.09727 A7 2.27496 0.00020 -0.00156 0.00070 -0.00085 2.27410 A8 1.94972 0.00005 -0.00020 -0.00006 -0.00026 1.94946 A9 1.99921 0.00015 -0.00107 0.00233 0.00126 2.00047 A10 2.15936 -0.00014 0.00094 -0.00183 -0.00089 2.15848 A11 2.12461 -0.00001 0.00013 -0.00050 -0.00037 2.12424 A12 1.92460 0.00014 -0.00096 0.00191 0.00094 1.92555 A13 2.21731 -0.00019 0.00120 -0.00211 -0.00092 2.21639 A14 2.14127 0.00004 -0.00021 0.00019 -0.00003 2.14124 A15 1.92715 -0.00001 -0.00068 0.00152 0.00084 1.92799 A16 1.88697 0.00012 0.00039 -0.00042 -0.00003 1.88694 A17 1.90340 -0.00017 0.00068 -0.00137 -0.00068 1.90272 A18 1.96067 0.00001 0.00062 -0.00084 -0.00021 1.96046 A19 1.87422 0.00004 -0.00023 0.00044 0.00021 1.87443 A20 1.91090 0.00001 -0.00079 0.00064 -0.00016 1.91075 A21 1.98133 -0.00045 0.00164 -0.00214 -0.00050 1.98084 A22 2.00906 0.00009 -0.00201 0.00282 0.00081 2.00987 A23 1.99961 0.00020 0.00032 -0.00099 -0.00066 1.99894 A24 2.11864 0.00037 -0.00061 0.00113 0.00053 2.11917 A25 2.10356 0.00015 -0.00036 0.00045 0.00008 2.10364 A26 2.03927 -0.00032 -0.00005 -0.00124 -0.00129 2.03798 A27 2.14545 0.00045 0.00064 0.00214 0.00278 2.14823 A28 1.94200 -0.00005 -0.00004 0.00054 0.00050 1.94250 A29 2.07663 -0.00004 -0.00056 0.00032 -0.00024 2.07640 A30 2.10688 0.00003 0.00048 -0.00191 -0.00143 2.10546 A31 2.10170 -0.00007 -0.00019 -0.00033 -0.00052 2.10117 A32 2.08338 0.00009 -0.00021 0.00075 0.00055 2.08392 A33 2.09804 -0.00002 0.00040 -0.00043 -0.00003 2.09801 A34 2.11193 -0.00005 -0.00054 -0.00043 -0.00097 2.11096 A35 2.07503 -0.00005 -0.00004 -0.00043 -0.00048 2.07455 A36 2.07950 0.00009 0.00078 0.00034 0.00111 2.08061 A37 2.00280 0.00034 0.00057 0.00170 0.00227 2.00506 A38 2.07094 -0.00014 0.00019 -0.00102 -0.00084 2.07010 A39 2.18707 -0.00020 0.00009 -0.00149 -0.00141 2.18566 A40 2.17455 -0.00043 -0.00229 -0.00097 -0.00326 2.17129 A41 2.06441 0.00043 0.00000 0.00055 0.00055 2.06496 A42 2.13804 -0.00061 -0.00122 -0.00112 -0.00235 2.13569 A43 2.06914 0.00019 0.00162 0.00083 0.00244 2.07158 A44 2.18220 -0.00034 0.00005 0.00029 0.00035 2.18255 A45 2.03310 0.00030 -0.00100 0.00130 0.00030 2.03340 A46 2.13519 -0.00023 -0.00171 0.00069 -0.00102 2.13417 A47 1.93955 0.00010 0.00008 -0.00121 -0.00114 1.93841 A48 1.94627 0.00001 0.00126 -0.00104 0.00022 1.94649 A49 1.99226 0.00021 -0.00067 0.00148 0.00082 1.99308 A50 2.19257 0.00005 0.00002 0.00007 0.00009 2.19266 A51 2.09828 -0.00026 0.00064 -0.00153 -0.00089 2.09739 A52 1.93174 0.00017 -0.00083 0.00152 0.00069 1.93243 A53 2.10149 -0.00008 -0.00034 -0.00052 -0.00086 2.10063 A54 2.24995 -0.00009 0.00117 -0.00101 0.00016 2.25011 A55 1.99696 -0.00013 0.00067 -0.00102 -0.00036 1.99660 A56 2.07861 -0.00010 0.00043 -0.00063 -0.00020 2.07841 A57 2.20759 0.00023 -0.00109 0.00165 0.00056 2.20815 A58 2.11614 0.00021 -0.00099 0.00143 0.00044 2.11658 A59 2.08758 -0.00010 0.00041 -0.00058 -0.00017 2.08741 A60 2.07947 -0.00011 0.00059 -0.00086 -0.00027 2.07919 A61 2.10645 0.00008 -0.00040 0.00056 0.00016 2.10662 A62 2.10073 -0.00011 0.00078 -0.00100 -0.00022 2.10051 A63 2.07597 0.00003 -0.00038 0.00044 0.00006 2.07603 A64 2.08697 0.00014 -0.00075 0.00095 0.00020 2.08717 A65 2.10262 0.00005 -0.00061 0.00078 0.00017 2.10279 A66 2.09358 -0.00019 0.00137 -0.00174 -0.00037 2.09321 A67 2.10023 -0.00031 0.00161 -0.00207 -0.00045 2.09977 A68 2.09064 0.00017 -0.00063 0.00094 0.00031 2.09095 A69 2.09232 0.00014 -0.00098 0.00113 0.00014 2.09246 A70 2.08736 0.00019 -0.00119 0.00144 0.00024 2.08760 A71 2.09306 -0.00019 0.00147 -0.00176 -0.00028 2.09277 A72 2.10277 0.00000 -0.00028 0.00032 0.00004 2.10281 A73 2.10587 0.00001 0.00015 -0.00003 0.00012 2.10599 A74 2.07796 -0.00013 0.00112 -0.00139 -0.00027 2.07769 A75 2.09935 0.00012 -0.00127 0.00142 0.00015 2.09950 A76 3.14330 -0.00016 0.00037 -0.00520 -0.00483 3.13847 A77 3.14164 0.00000 -0.00002 0.00019 0.00018 3.14181 D1 0.01248 -0.00011 0.00011 -0.00399 -0.00388 0.00859 D2 3.14078 -0.00006 -0.00037 -0.00182 -0.00218 3.13860 D3 -0.01383 0.00011 -0.00003 0.00386 0.00384 -0.01000 D4 3.12584 0.00003 0.00039 0.00071 0.00110 3.12694 D5 -0.87459 -0.00015 -0.00187 -0.00385 -0.00571 -0.88031 D6 1.67771 0.00001 -0.00353 -0.00075 -0.00428 1.67344 D7 2.89690 -0.00008 -0.00392 -0.00035 -0.00428 2.89262 D8 -0.00746 -0.00001 0.00020 -0.00065 -0.00045 -0.00791 D9 3.13378 0.00002 -0.00001 0.00043 0.00042 3.13420 D10 0.00722 -0.00005 -0.00027 -0.00055 -0.00083 0.00639 D11 -3.13170 0.00008 -0.00330 0.00450 0.00119 -3.13052 D12 0.00028 -0.00008 -0.00013 -0.00179 -0.00192 -0.00164 D13 3.13387 -0.00005 -0.00028 -0.00110 -0.00138 3.13249 D14 0.00455 0.00005 -0.00005 0.00153 0.00148 0.00603 D15 -3.13670 0.00003 0.00016 0.00047 0.00063 -3.13606 D16 -0.00500 0.00008 0.00027 0.00153 0.00180 -0.00320 D17 3.13406 -0.00004 0.00315 -0.00326 -0.00012 3.13394 D18 -3.13751 0.00005 0.00043 0.00075 0.00118 -3.13633 D19 0.00155 -0.00007 0.00331 -0.00405 -0.00074 0.00081 D20 -0.85461 0.00009 0.00502 0.00195 0.00697 -0.84764 D21 -3.00595 0.00001 0.00442 0.00230 0.00672 -2.99923 D22 1.20083 0.00003 0.00476 0.00255 0.00731 1.20813 D23 2.27708 0.00012 0.00485 0.00279 0.00764 2.28473 D24 0.12575 0.00005 0.00424 0.00315 0.00739 0.13314 D25 -1.95066 0.00006 0.00459 0.00340 0.00798 -1.94268 D26 -0.00737 0.00008 -0.00015 0.00291 0.00276 -0.00461 D27 -3.13647 0.00003 0.00030 0.00085 0.00115 -3.13531 D28 -0.00375 0.00001 0.00013 0.00018 0.00032 -0.00343 D29 -3.13769 -0.00001 0.00008 -0.00045 -0.00038 -3.13806 D30 1.19129 -0.00012 -0.00009 0.00212 0.00203 1.19332 D31 -1.31984 -0.00015 0.00214 -0.00171 0.00042 -1.31941 D32 -2.62150 -0.00019 0.00243 -0.00225 0.00019 -2.62131 D33 -2.98400 0.00003 0.00036 0.00208 0.00244 -2.98156 D34 0.78806 -0.00000 0.00259 -0.00176 0.00083 0.78889 D35 -0.51360 -0.00004 0.00288 -0.00229 0.00059 -0.51301 D36 -0.88200 0.00007 -0.00039 0.00266 0.00226 -0.87974 D37 2.89005 0.00004 0.00183 -0.00118 0.00065 2.89070 D38 1.58840 -0.00000 0.00213 -0.00172 0.00041 1.58881 D39 -0.04213 0.00006 0.00214 -0.00333 -0.00120 -0.04333 D40 -2.56053 -0.00008 0.00119 -0.00602 -0.00484 -2.56537 D41 2.45977 -0.00008 0.00109 -0.00109 0.00000 2.45977 D42 -0.05864 -0.00022 0.00014 -0.00379 -0.00364 -0.06228 D43 0.07573 -0.00002 0.00062 -0.00264 -0.00203 0.07371 D44 2.66193 -0.00006 0.00164 -0.00176 -0.00012 2.66181 D45 -2.38814 0.00028 -0.00240 0.00217 -0.00023 -2.38837 D46 0.19805 0.00025 -0.00138 0.00306 0.00168 0.19973 D47 -2.89588 -0.00017 -0.00045 0.00030 -0.00014 -2.89602 D48 0.25878 -0.00014 -0.00125 0.00152 0.00027 0.25905 D49 -0.30781 0.00014 0.00063 0.00335 0.00398 -0.30383 D50 2.84684 0.00017 -0.00016 0.00456 0.00439 2.85123 D51 2.26429 0.00007 0.00062 0.00101 0.00163 2.26593 D52 -0.86424 0.00009 -0.00018 0.00222 0.00204 -0.86219 D53 0.10929 -0.00008 -0.00135 -0.00206 -0.00341 0.10588 D54 3.09199 -0.00003 0.00115 -0.00038 0.00078 3.09278 D55 -2.43936 -0.00011 -0.00224 -0.00402 -0.00626 -2.44562 D56 0.54335 -0.00006 0.00027 -0.00234 -0.00207 0.54128 D57 1.28297 -0.00000 -0.00183 -0.00249 -0.00432 1.27865 D58 -2.01751 0.00004 0.00067 -0.00080 -0.00013 -2.01764 D59 -0.18877 -0.00017 -0.00094 -0.00220 -0.00313 -0.19190 D60 -2.54898 -0.00006 -0.00112 0.00028 -0.00084 -2.54982 D61 2.32860 -0.00028 -0.00117 -0.00386 -0.00503 2.32358 D62 -0.03161 -0.00016 -0.00135 -0.00138 -0.00273 -0.03434 D63 3.13632 0.00004 -0.00124 0.00238 0.00114 3.13745 D64 -0.20293 -0.00001 -0.00016 -0.00072 -0.00088 -0.20382 D65 -0.01845 0.00002 -0.00044 0.00117 0.00072 -0.01772 D66 2.92549 -0.00003 0.00064 -0.00194 -0.00129 2.92420 D67 -2.81830 -0.00006 0.00017 -0.00535 -0.00518 -2.82348 D68 0.53692 -0.00003 -0.00371 -0.00136 -0.00508 0.53184 D69 0.51674 -0.00001 -0.00083 -0.00231 -0.00314 0.51360 D70 -2.41123 0.00002 -0.00471 0.00168 -0.00304 -2.41427 D71 -0.28277 0.00011 0.00170 0.00343 0.00512 -0.27765 D72 2.62883 0.00010 0.00590 -0.00076 0.00513 2.63397 D73 2.71800 0.00009 0.00143 0.00091 0.00233 2.72033 D74 -0.25763 -0.00006 -0.00133 -0.00102 -0.00235 -0.25997 D75 -0.14771 0.00001 0.00186 0.00132 0.00318 -0.14453 D76 2.97985 0.00006 0.00135 0.00364 0.00499 2.98484 D77 1.16829 0.00004 0.00177 0.00240 0.00417 1.17245 D78 -1.98734 0.00009 0.00125 0.00473 0.00598 -1.98136 D79 -2.75729 -0.00005 0.00148 -0.00015 0.00134 -2.75596 D80 0.37027 0.00000 0.00097 0.00218 0.00314 0.37341 D81 0.01307 -0.00009 -0.00005 -0.00317 -0.00322 0.00985 D82 -3.13684 -0.00007 0.00002 -0.00249 -0.00247 -3.13932 D83 -3.12639 0.00000 -0.00051 0.00033 -0.00019 -3.12658 D84 0.00688 0.00002 -0.00044 0.00100 0.00056 0.00744 D85 -3.01440 0.00001 0.00011 0.00074 0.00086 -3.01355 D86 0.12789 0.00001 0.00010 0.00057 0.00067 0.12856 D87 0.13586 -0.00000 0.00004 0.00004 0.00008 0.13594 D88 -3.00504 -0.00001 0.00002 -0.00013 -0.00011 -3.00514 D89 -3.13358 -0.00000 0.00021 -0.00034 -0.00013 -3.13371 D90 0.01713 0.00000 -0.00015 0.00027 0.00012 0.01725 D91 0.00733 -0.00000 0.00022 -0.00017 0.00005 0.00737 D92 -3.12515 0.00001 -0.00013 0.00044 0.00030 -3.12485 D93 3.13513 0.00000 -0.00012 0.00026 0.00015 3.13528 D94 -0.00507 0.00000 -0.00001 0.00016 0.00015 -0.00492 D95 -0.00578 0.00000 -0.00013 0.00010 -0.00003 -0.00581 D96 3.13720 -0.00000 -0.00002 -0.00001 -0.00003 3.13717 D97 -0.00378 -0.00000 -0.00010 0.00001 -0.00009 -0.00387 D98 -3.14096 0.00001 -0.00030 0.00042 0.00012 -3.14085 D99 3.12883 -0.00001 0.00026 -0.00060 -0.00034 3.12849 D100 -0.00836 -0.00000 0.00006 -0.00020 -0.00014 -0.00849 D101 -0.00138 0.00000 -0.00012 0.00023 0.00010 -0.00128 D102 -3.14015 0.00000 0.00001 -0.00000 0.00001 -3.14014 D103 3.13583 -0.00000 0.00007 -0.00017 -0.00010 3.13573 D104 -0.00295 -0.00001 0.00020 -0.00040 -0.00019 -0.00314 D105 0.00290 -0.00000 0.00021 -0.00030 -0.00009 0.00281 D106 -3.14002 -0.00000 0.00015 -0.00016 -0.00001 -3.14003 D107 -3.14151 -0.00000 0.00008 -0.00007 0.00001 -3.14151 D108 -0.00125 0.00000 0.00002 0.00007 0.00009 -0.00116 D109 0.00073 0.00000 -0.00009 0.00014 0.00005 0.00078 D110 3.14091 0.00000 -0.00019 0.00024 0.00005 3.14096 D111 -3.13953 -0.00000 -0.00003 -0.00000 -0.00003 -3.13956 D112 0.00066 0.00000 -0.00013 0.00010 -0.00003 0.00063 Item Value Threshold Converged? Maximum Force 0.000856 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.030361 0.000006 NO RMS Displacement 0.006517 0.000004 NO Predicted change in Energy=-1.628645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.581030 5.333985 7.263828 2 9 0 -1.132965 7.956814 3.831221 3 9 0 3.865064 9.622240 3.822790 4 8 0 3.099667 5.637800 4.901385 5 1 0 3.271212 5.385112 3.973287 6 7 0 5.310006 7.402726 0.962051 7 7 0 4.412084 6.006291 2.484044 8 7 0 4.971378 7.071909 3.096060 9 7 0 2.037174 7.552791 8.472560 10 7 0 -0.334105 9.373504 15.479497 11 6 0 4.636736 6.252234 1.205727 12 6 0 5.498267 7.892659 2.175116 13 6 0 4.926700 7.189168 4.545617 14 6 0 3.519574 6.943284 5.054287 15 6 0 2.404917 8.017861 4.907086 16 6 0 1.045025 7.528472 4.566407 17 6 0 0.097768 8.387333 4.146463 18 6 0 0.331029 9.819502 4.271522 19 6 0 1.619942 10.189821 4.205610 20 6 0 2.648587 9.358384 4.343108 21 6 0 3.043691 7.598380 6.283738 22 6 0 2.260421 6.938043 7.348484 23 6 0 0.957804 5.547331 8.846522 24 6 0 1.299353 6.776951 9.339558 25 6 0 0.947999 7.319572 10.665570 26 6 0 0.333270 6.520606 11.638832 27 6 0 -0.000128 7.045107 12.877465 28 6 0 0.285045 8.386371 13.159605 29 6 0 0.904004 9.193601 12.199340 30 6 0 1.231560 8.658549 10.962356 31 6 0 -0.057308 8.935019 14.444157 32 1 0 4.303090 5.577930 0.430639 33 1 0 5.994242 8.816976 2.432985 34 1 0 0.817581 6.474908 4.670782 35 1 0 -0.487920 10.453578 4.604903 36 1 0 3.667539 8.392112 6.682273 37 1 0 0.378847 4.765318 9.315152 38 1 0 0.118821 5.477143 11.435707 39 1 0 -0.474967 6.423628 13.628011 40 1 0 1.123164 10.231018 12.425267 41 1 0 1.710629 9.273897 10.210305 42 1 0 5.297541 8.174663 4.816630 43 1 0 5.571635 6.423411 4.985053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.101744 0.000000 3 F 5.953712 5.268207 0.000000 4 O 2.824836 4.943506 4.198210 0.000000 5 H 3.699593 5.102020 4.281187 0.977059 0.000000 6 N 7.609030 7.074674 3.898451 4.849631 4.158724 7 N 5.595820 6.030505 3.894427 2.775206 1.976183 8 N 5.646692 6.211805 2.873370 2.969710 2.550564 9 N 2.567528 5.635161 5.407788 4.189197 5.144428 10 N 9.353217 11.761272 12.392486 11.732123 12.700332 11 C 6.846978 6.564165 4.336062 4.049445 3.205612 12 C 6.912781 6.835205 2.893723 4.274367 3.805389 13 C 4.692961 6.149730 2.751253 2.423090 2.514522 14 C 3.351099 4.916223 2.968629 1.379851 1.912627 15 C 3.665544 3.698353 2.425234 2.479395 2.924691 16 C 3.518402 2.338293 3.590188 2.812189 3.146696 17 C 4.608793 1.341427 3.977723 4.140198 4.371964 18 C 5.535003 2.409719 3.567867 5.054574 5.328924 19 C 5.738759 3.564404 2.347184 4.836795 5.085852 20 C 5.085870 4.065287 1.349135 3.789181 4.038728 21 C 2.868351 4.856724 3.290430 2.399564 3.207570 22 C 1.744058 4.992404 4.712782 2.895386 3.850357 23 C 1.714306 5.943918 7.091892 4.489973 5.396905 24 C 2.543648 6.135961 6.716642 4.923024 5.884072 25 C 3.989377 7.172504 7.786860 6.378390 7.343440 26 C 4.701662 8.072876 9.120538 7.336585 8.287426 27 C 6.077904 9.162372 10.176860 8.672202 9.630246 28 C 6.764378 9.445317 10.075714 9.147400 10.114997 29 C 6.301927 8.700822 8.894841 8.409804 9.368896 30 C 4.985374 7.545627 7.670557 7.024963 7.982647 31 C 8.198093 10.712065 11.343312 10.578404 11.546428 32 H 7.359456 6.839133 5.296698 4.630269 3.694903 33 H 7.412470 7.313824 2.667097 4.957694 4.643825 34 H 2.934015 2.589506 4.462280 2.441688 2.773888 35 H 6.128676 2.692303 4.500144 6.012520 6.341873 36 H 3.747515 5.600251 3.119115 3.328705 4.066661 37 H 2.444699 6.522631 8.118463 5.257891 6.106180 38 H 4.423022 8.095921 9.443129 7.183913 8.101466 39 H 6.776228 9.937842 11.189699 9.463061 10.407981 40 H 7.129588 9.171682 9.049378 9.033992 9.976617 41 H 4.921527 7.107281 6.750058 6.582952 7.513885 42 H 5.279269 6.509216 2.266095 3.357605 3.549483 43 H 4.722773 6.973830 3.807329 2.595152 2.719132 6 7 8 9 10 6 N 0.000000 7 N 2.252278 0.000000 8 N 2.185887 1.350154 0.000000 9 N 8.194004 6.625269 6.143905 0.000000 10 N 15.700196 14.238898 13.667297 7.618078 0.000000 11 C 1.355102 1.321003 2.087393 7.826624 15.433473 12 C 1.321742 2.198548 1.341409 7.193919 14.601917 13 C 3.610328 2.431894 1.454978 4.889015 12.328711 14 C 4.490337 2.877617 2.441093 3.775394 11.377249 15 C 4.937735 3.734470 3.280452 3.614434 11.005266 16 C 5.585450 4.241505 4.217419 4.030258 11.153549 17 C 6.186869 5.200608 5.156139 4.813822 11.384055 18 C 6.448535 5.864356 5.519404 5.069283 11.236548 19 C 5.648463 5.316180 4.710053 5.033376 11.471059 20 C 4.726445 4.219309 3.489764 4.548228 11.528913 21 C 5.787471 4.341075 3.762240 2.409584 9.956030 22 C 7.092420 5.400055 5.044832 1.300500 8.875607 23 C 9.195054 7.254228 7.176415 2.307976 7.765628 24 C 9.309111 7.568427 7.249279 1.377676 6.863609 25 C 10.639187 8.981201 8.575920 2.459672 5.388536 26 C 11.812691 10.035506 9.736269 3.740851 4.830644 27 C 13.050000 11.338870 10.972351 4.879706 3.507641 28 C 13.228684 11.690373 11.178751 5.072790 2.596089 29 C 12.202325 10.809836 10.193862 4.226727 3.510656 30 C 10.872760 9.435676 8.853377 2.840915 4.833945 31 C 14.591887 13.099513 12.551422 6.477452 1.157935 32 H 2.150852 2.100440 3.127788 8.585276 16.198089 33 H 2.152191 3.225799 2.128656 7.330282 14.511002 34 H 5.898933 4.233424 4.482208 4.135547 11.249736 35 H 7.496266 6.948845 6.596683 5.454305 10.929181 36 H 6.033035 4.885859 4.037804 2.562749 9.714290 37 H 10.052190 8.029387 8.067764 3.351121 7.729348 38 H 11.847098 9.942051 9.779586 4.094952 5.633738 39 H 13.958907 12.175609 11.874550 5.845043 3.485630 40 H 12.527338 11.291290 10.574631 4.861297 3.491028 41 H 10.098861 8.813071 8.129805 2.467508 5.652896 42 H 3.931135 3.305576 2.069495 4.937868 12.118142 43 H 4.148741 2.788117 2.085463 5.092212 12.398151 11 12 13 14 15 11 C 0.000000 12 C 2.091158 0.000000 13 C 3.480917 2.537885 0.000000 14 C 4.066573 3.620243 1.516314 0.000000 15 C 4.668888 4.128940 2.678952 1.555264 0.000000 16 C 5.081668 5.067768 3.896532 2.589182 1.484880 17 C 5.814534 5.770294 4.991343 3.823373 2.457233 18 C 6.376802 5.899829 5.302261 4.364879 2.819727 19 C 5.796976 4.943811 4.478188 3.856016 2.413641 20 C 4.841907 3.869006 3.152191 2.664039 1.474602 21 C 5.489636 4.795031 2.595043 1.472130 1.574537 22 C 6.621984 6.177271 3.876619 2.617028 2.673446 23 C 8.509593 8.403809 6.078285 4.784599 4.869990 24 C 8.807534 8.378837 6.025732 4.829140 4.733808 25 C 10.209536 9.649931 7.300746 6.183938 5.980833 26 C 11.289000 10.868378 8.477044 7.327170 7.200687 27 C 12.584063 12.061964 9.680604 8.579090 8.381971 28 C 12.899106 12.168830 9.857943 8.845386 8.528407 29 C 11.976830 11.103367 8.875771 7.934540 7.537378 30 C 10.610249 9.798314 7.549019 6.563720 6.201092 31 C 14.299910 13.508527 11.219155 10.243571 9.892394 32 H 1.080171 3.135223 4.462961 4.884282 5.440120 33 H 3.150696 1.080208 2.872737 4.062749 4.432045 34 H 5.161602 5.490645 4.172612 2.768974 2.226248 35 H 7.447670 6.949576 6.322816 5.346412 3.793750 36 H 5.959109 4.890345 2.756422 2.184339 2.210332 37 H 9.279187 9.325708 7.021857 5.723868 5.840808 38 H 11.210032 10.978693 8.574385 7.378158 7.369150 39 H 13.433988 13.000245 10.594996 9.472863 9.321472 40 H 12.411849 11.387495 9.263295 8.419223 7.941284 41 H 9.938560 8.989899 6.839437 5.940418 5.493978 42 H 4.143793 2.664097 1.087277 2.175762 2.898283 43 H 3.897005 3.171722 1.093357 2.118022 3.546330 16 17 18 19 20 16 C 0.000000 17 C 1.345842 0.000000 18 C 2.417760 1.456419 0.000000 19 C 2.746540 2.359973 1.342675 0.000000 20 C 2.443329 2.736474 2.364071 1.329776 0.000000 21 C 2.636053 3.724091 4.042392 3.614034 2.649485 22 C 3.092854 4.126797 4.636060 4.567486 3.878275 23 C 4.717192 5.558402 6.290859 6.597666 6.137069 24 C 4.838639 5.568247 5.989971 6.173158 5.783489 25 C 6.103511 6.660464 6.893051 7.100769 6.857280 26 C 7.179246 7.725007 8.072173 8.388769 8.163410 27 C 8.390451 8.834114 9.048160 9.365625 9.230504 28 C 8.669290 9.015087 9.002999 9.230840 9.179420 29 C 7.813719 8.133199 7.973102 8.087320 8.049293 30 C 6.497694 6.914871 6.850257 6.938966 6.805306 31 C 10.038100 10.313415 10.218397 10.450624 10.465769 32 H 5.614640 6.275733 6.965672 6.535995 5.686531 33 H 5.541343 6.155405 6.037985 4.915426 3.890385 34 H 1.082877 2.109601 3.403300 3.828936 3.431383 35 H 3.302672 2.196034 1.088059 2.161501 3.332517 36 H 3.478554 4.378770 4.356772 3.682156 2.728303 37 H 5.534382 6.317701 7.140396 7.554665 7.139272 38 H 7.228629 7.848741 8.380135 8.759966 8.471642 39 H 9.254389 9.699687 9.986264 10.361201 10.226379 40 H 8.310929 8.543372 8.202462 8.234758 8.271016 41 H 5.945008 6.336995 6.121285 6.074825 5.942298 42 H 4.308604 5.247094 5.260121 4.237799 2.939791 43 H 4.678314 5.875666 6.285421 5.514459 4.191703 21 22 23 24 25 21 C 0.000000 22 C 1.477579 0.000000 23 C 3.889162 2.423841 0.000000 24 C 3.613238 2.216749 1.368102 0.000000 25 C 4.865193 3.587628 2.539660 1.475194 0.000000 26 C 6.097951 4.721784 3.022301 2.507128 1.401241 27 C 7.283418 5.974209 4.405618 3.778538 2.422139 28 C 7.450409 6.306257 5.207248 4.267530 2.792450 29 C 6.489787 5.518896 4.953743 3.764951 2.422059 30 C 5.128083 4.132646 3.772449 2.485655 1.400481 31 C 8.831491 7.727118 6.621209 5.705675 4.230607 32 H 6.318788 7.340231 9.056432 9.477812 10.910718 33 H 5.001903 6.452437 8.785769 8.596769 9.771502 34 H 2.969744 3.076746 4.279820 4.703275 6.055407 35 H 4.841789 5.238283 6.644750 6.255309 6.972485 36 H 1.085370 2.130291 4.485467 3.908736 4.940941 37 H 4.931237 3.482647 1.079977 2.212372 2.944788 38 H 6.292638 4.840048 2.722627 2.734410 2.162219 39 H 8.227961 6.868728 5.067876 4.654447 3.406406 40 H 6.952523 6.157172 5.896752 4.635000 3.406425 41 H 4.472397 3.734770 4.039052 2.676208 2.146685 42 H 2.750336 4.142899 6.478905 6.196449 7.338923 43 H 3.075327 4.100584 6.079958 6.110572 7.378983 26 27 28 29 30 26 C 0.000000 27 C 1.385810 0.000000 28 C 2.407520 1.399970 0.000000 29 C 2.790128 2.427620 1.398871 0.000000 30 C 2.415646 2.790680 2.407877 1.386977 0.000000 31 C 3.721800 2.455516 1.438157 2.455645 3.722977 32 H 11.927770 13.251181 13.640330 12.772204 11.394805 33 H 11.048418 12.172065 12.158977 11.019713 9.770282 34 H 6.985009 8.267008 8.717648 8.004870 6.672598 35 H 8.100542 8.960519 8.834803 7.823073 6.826123 36 H 6.259981 7.324385 7.307334 6.222342 4.931946 37 H 2.912490 4.246308 5.282105 5.310746 4.312498 38 H 1.084464 2.133384 3.385714 3.874495 3.403467 39 H 2.149299 1.083986 2.156243 3.408140 3.874638 40 H 3.874219 3.408269 2.155091 1.084116 2.150469 41 H 3.393880 3.874008 3.393871 2.147871 1.083393 42 H 8.597809 9.711759 9.735253 8.651347 7.384869 43 H 8.468924 9.680972 9.930988 9.028104 7.717528 31 32 33 34 35 31 C 0.000000 32 H 15.055292 0.000000 33 H 13.450036 4.166630 0.000000 34 H 10.116148 5.561668 6.106623 0.000000 35 H 9.965058 8.009382 7.029518 4.187898 0.000000 36 H 8.626476 6.885236 4.863179 3.980456 5.082612 37 H 6.624450 9.746517 9.762828 4.968435 7.435995 38 H 4.586796 11.774115 11.257178 6.873719 8.473071 39 H 2.673503 14.061140 13.149426 9.050152 9.882163 40 H 2.673770 13.252708 11.205919 8.621704 7.987692 41 H 4.600646 10.771393 8.890716 6.270422 6.135617 42 H 11.042727 5.193157 2.565098 4.793796 6.221723 43 H 11.290165 4.802785 3.524317 4.764708 7.287316 36 37 38 39 40 36 H 0.000000 37 H 5.558883 0.000000 38 H 6.609507 2.251902 0.000000 39 H 8.323375 4.698909 2.460613 0.000000 40 H 6.545029 6.332511 4.958554 4.300795 0.000000 41 H 4.129655 4.785627 4.295440 4.957981 2.483395 42 H 2.486928 7.486914 8.826547 10.678408 8.918821 43 H 3.222099 6.961614 8.499384 10.548086 9.468028 41 42 43 41 H 0.000000 42 H 6.570082 0.000000 43 H 7.094780 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): 0.3255089 0.0636623 0.0617358 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3832885083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.004357 -0.000446 0.000503 Rot= 1.000000 -0.000005 0.000036 -0.000123 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2706 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1769 1310. Error on total polarization charges = 0.00817 SCF Done: E(RM062X) = -1754.21938543 A.U. after 10 cycles NFock= 10 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 0.000186434 0.000028852 0.000078788 2 9 0.000304683 0.000142268 0.000056164 3 9 0.000383004 -0.000084372 -0.000114723 4 8 0.000069915 0.000183183 0.000300803 5 1 0.000021848 -0.000136223 -0.000649701 6 7 -0.000210048 -0.000204366 0.000774280 7 7 -0.000216328 0.000014052 -0.000128168 8 7 -0.000044154 0.000228505 0.000589849 9 7 0.000023029 -0.000210563 -0.000181949 10 7 0.000090341 0.000018949 -0.000230734 11 6 0.000043134 -0.000151259 -0.000362407 12 6 0.000209021 0.000177421 -0.000369982 13 6 0.000063727 -0.000085138 -0.000221742 14 6 -0.000110366 0.000050865 0.000147695 15 6 -0.000138073 0.000181850 -0.000249110 16 6 0.000284947 -0.000160304 0.000042037 17 6 -0.000525750 0.000090854 -0.000085748 18 6 0.000275204 -0.000526758 0.000040299 19 6 0.000048010 0.000421505 -0.000061984 20 6 -0.000388157 -0.000238608 0.000144884 21 6 0.000108173 -0.000045562 0.000064812 22 6 -0.000088598 0.000114904 0.000103286 23 6 -0.000070945 0.000099583 -0.000074197 24 6 -0.000007054 -0.000010883 0.000098624 25 6 0.000003108 -0.000139193 0.000000805 26 6 0.000017999 0.000232477 0.000105775 27 6 0.000112984 -0.000006537 -0.000282711 28 6 0.000017406 0.000245673 0.000134494 29 6 -0.000022515 -0.000344814 -0.000203514 30 6 -0.000010178 0.000109938 0.000078528 31 6 -0.000161522 -0.000129076 0.000343072 32 1 -0.000015705 -0.000051198 -0.000077765 33 1 -0.000028059 0.000139961 -0.000015310 34 1 -0.000069988 -0.000031825 0.000054408 35 1 -0.000092676 0.000052284 -0.000019529 36 1 0.000000025 0.000073352 0.000058681 37 1 -0.000063619 -0.000008493 0.000081840 38 1 -0.000004229 -0.000095622 -0.000059486 39 1 -0.000027234 0.000009604 0.000087334 40 1 -0.000008917 0.000063644 0.000063084 41 1 0.000024564 -0.000030397 -0.000077847 42 1 -0.000038932 0.000100195 -0.000006679 43 1 0.000055491 -0.000088729 0.000023741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774280 RMS 0.000191664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655892 RMS 0.000127163 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= -1.22D-05 DEPred=-1.63D-05 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 5.0454D-01 9.6890D-02 Trust test= 7.48D-01 RLast= 3.23D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00483 0.01015 0.01044 0.01103 0.01178 Eigenvalues --- 0.01436 0.01534 0.01562 0.01574 0.01639 Eigenvalues --- 0.01772 0.01787 0.01824 0.01854 0.01952 Eigenvalues --- 0.02054 0.02091 0.02100 0.02106 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02315 0.02359 0.02381 0.02480 Eigenvalues --- 0.02502 0.02555 0.02581 0.02602 0.02701 Eigenvalues --- 0.02959 0.03393 0.04611 0.05221 0.05745 Eigenvalues --- 0.06712 0.09201 0.09295 0.11351 0.12655 Eigenvalues --- 0.13203 0.15699 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16061 Eigenvalues --- 0.16111 0.17781 0.18077 0.20397 0.20788 Eigenvalues --- 0.22007 0.22626 0.22999 0.23174 0.23388 Eigenvalues --- 0.23712 0.24112 0.24232 0.24492 0.24625 Eigenvalues --- 0.24911 0.24991 0.24999 0.25000 0.25059 Eigenvalues --- 0.29206 0.29858 0.30379 0.30864 0.31453 Eigenvalues --- 0.33119 0.33394 0.34097 0.34324 0.34904 Eigenvalues --- 0.34994 0.35039 0.35158 0.35242 0.35268 Eigenvalues --- 0.35379 0.35436 0.35503 0.35530 0.35639 Eigenvalues --- 0.35913 0.35937 0.36077 0.39725 0.41726 Eigenvalues --- 0.41919 0.42452 0.42845 0.45740 0.45908 Eigenvalues --- 0.46690 0.47816 0.47917 0.48419 0.48757 Eigenvalues --- 0.49696 0.51408 0.51718 0.53299 0.54641 Eigenvalues --- 0.54983 0.56398 0.58046 0.58714 0.61372 Eigenvalues --- 0.62102 0.65084 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.95694565D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09194 0.52990 -0.28716 -0.29065 -0.04403 Iteration 1 RMS(Cart)= 0.00640005 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29579 -0.00004 -0.00021 -0.00008 -0.00029 3.29550 R2 3.23957 0.00007 -0.00018 0.00030 0.00012 3.23969 R3 2.53493 -0.00034 0.00097 -0.00089 0.00008 2.53501 R4 2.54950 0.00037 -0.00065 0.00077 0.00013 2.54962 R5 1.84637 0.00066 -0.00103 0.00166 0.00062 1.84700 R6 2.60754 -0.00003 -0.00054 0.00012 -0.00042 2.60712 R7 2.56077 -0.00013 0.00021 -0.00045 -0.00024 2.56053 R8 2.49773 -0.00026 0.00056 -0.00065 -0.00010 2.49763 R9 2.55142 0.00036 -0.00094 0.00090 -0.00004 2.55139 R10 2.49633 -0.00001 0.00014 -0.00002 0.00011 2.49645 R11 2.53490 0.00011 -0.00046 0.00043 -0.00003 2.53487 R12 2.74951 -0.00043 0.00059 -0.00103 -0.00044 2.74907 R13 2.45759 -0.00021 0.00038 -0.00043 -0.00006 2.45753 R14 2.60343 -0.00001 -0.00022 -0.00012 -0.00033 2.60310 R15 2.18818 -0.00022 0.00011 -0.00020 -0.00010 2.18808 R16 2.04123 0.00009 -0.00018 0.00030 0.00013 2.04135 R17 2.04130 0.00010 -0.00011 0.00027 0.00016 2.04146 R18 2.86542 -0.00023 -0.00029 -0.00018 -0.00047 2.86495 R19 2.05466 0.00007 -0.00001 0.00007 0.00006 2.05472 R20 2.06615 0.00011 -0.00012 0.00039 0.00028 2.06642 R21 2.93902 -0.00030 0.00130 -0.00053 0.00077 2.93979 R22 2.78192 0.00011 -0.00051 0.00030 -0.00022 2.78170 R23 2.80602 -0.00011 -0.00068 0.00012 -0.00056 2.80546 R24 2.78659 -0.00019 -0.00158 0.00083 -0.00075 2.78584 R25 2.97544 0.00015 0.00107 0.00025 0.00133 2.97677 R26 2.54327 0.00010 -0.00004 0.00012 0.00007 2.54335 R27 2.04634 0.00005 -0.00014 0.00020 0.00005 2.04639 R28 2.75223 -0.00014 -0.00072 -0.00015 -0.00087 2.75136 R29 2.53729 0.00007 0.00114 -0.00049 0.00065 2.53793 R30 2.05613 0.00009 -0.00011 0.00026 0.00015 2.05628 R31 2.51291 0.00002 0.00122 -0.00052 0.00070 2.51361 R32 2.79222 0.00006 -0.00008 0.00006 -0.00001 2.79221 R33 2.05105 0.00007 -0.00014 0.00028 0.00014 2.05119 R34 2.58534 -0.00008 0.00013 -0.00016 -0.00002 2.58532 R35 2.04086 0.00008 -0.00014 0.00023 0.00009 2.04095 R36 2.78771 -0.00006 0.00018 -0.00023 -0.00004 2.78767 R37 2.64796 -0.00011 0.00015 -0.00033 -0.00018 2.64778 R38 2.64653 -0.00003 -0.00020 -0.00011 -0.00032 2.64621 R39 2.61880 -0.00008 0.00022 -0.00014 0.00008 2.61888 R40 2.04934 0.00010 -0.00020 0.00035 0.00015 2.04950 R41 2.64556 -0.00001 -0.00009 -0.00008 -0.00017 2.64539 R42 2.04844 0.00007 -0.00015 0.00022 0.00008 2.04851 R43 2.64348 -0.00001 -0.00007 -0.00004 -0.00011 2.64337 R44 2.71772 0.00008 0.00005 0.00026 0.00030 2.71803 R45 2.62101 -0.00005 0.00026 -0.00007 0.00019 2.62120 R46 2.04868 0.00007 -0.00019 0.00025 0.00006 2.04875 R47 2.04732 0.00005 -0.00005 0.00018 0.00013 2.04745 A1 1.55314 0.00004 -0.00015 -0.00002 -0.00018 1.55296 A2 1.87183 0.00000 -0.00027 0.00019 -0.00008 1.87175 A3 1.79306 0.00052 -0.00154 0.00193 0.00039 1.79344 A4 1.79390 0.00009 -0.00080 0.00085 0.00005 1.79395 A5 1.91178 -0.00003 0.00048 -0.00038 0.00010 1.91188 A6 2.09727 -0.00013 0.00090 -0.00074 0.00016 2.09744 A7 2.27410 0.00017 -0.00139 0.00112 -0.00027 2.27383 A8 1.94946 0.00014 -0.00034 0.00045 0.00011 1.94957 A9 2.00047 -0.00032 0.00124 -0.00151 -0.00026 2.00020 A10 2.15848 0.00014 -0.00058 0.00059 0.00000 2.15848 A11 2.12424 0.00017 -0.00066 0.00092 0.00026 2.12450 A12 1.92555 -0.00026 0.00061 -0.00088 -0.00027 1.92527 A13 2.21639 0.00010 -0.00025 0.00013 -0.00012 2.21626 A14 2.14124 0.00017 -0.00034 0.00073 0.00039 2.14163 A15 1.92799 -0.00055 0.00066 -0.00189 -0.00123 1.92675 A16 1.88694 0.00016 -0.00095 0.00093 -0.00002 1.88692 A17 1.90272 0.00017 0.00090 -0.00054 0.00036 1.90307 A18 1.96046 0.00012 -0.00074 0.00067 -0.00007 1.96039 A19 1.87443 0.00015 0.00046 0.00015 0.00061 1.87504 A20 1.91075 -0.00004 -0.00027 0.00065 0.00038 1.91113 A21 1.98084 -0.00004 0.00139 -0.00165 -0.00027 1.98057 A22 2.00987 0.00008 0.00051 -0.00091 -0.00040 2.00947 A23 1.99894 0.00017 -0.00042 0.00188 0.00145 2.00039 A24 2.11917 -0.00016 -0.00253 0.00147 -0.00105 2.11812 A25 2.10364 -0.00008 0.00014 0.00014 0.00028 2.10393 A26 2.03798 0.00004 0.00047 -0.00088 -0.00041 2.03757 A27 2.14823 -0.00023 -0.00102 0.00060 -0.00042 2.14781 A28 1.94250 0.00016 0.00042 0.00025 0.00067 1.94317 A29 2.07640 0.00001 0.00014 -0.00033 -0.00019 2.07621 A30 2.10546 -0.00012 0.00008 0.00010 0.00018 2.10563 A31 2.10117 -0.00014 -0.00072 0.00002 -0.00070 2.10047 A32 2.08392 0.00012 0.00040 0.00020 0.00060 2.08452 A33 2.09801 0.00003 0.00032 -0.00023 0.00009 2.09810 A34 2.11096 0.00007 -0.00083 0.00054 -0.00028 2.11068 A35 2.07455 -0.00001 -0.00016 -0.00005 -0.00021 2.07435 A36 2.08061 -0.00006 0.00098 -0.00054 0.00043 2.08104 A37 2.00506 0.00028 0.00126 0.00056 0.00182 2.00688 A38 2.07010 -0.00014 -0.00030 -0.00033 -0.00063 2.06948 A39 2.18566 -0.00011 -0.00065 -0.00013 -0.00079 2.18487 A40 2.17129 -0.00035 -0.00274 0.00013 -0.00262 2.16868 A41 2.06496 -0.00028 -0.00098 0.00046 -0.00053 2.06443 A42 2.13569 0.00015 -0.00061 -0.00025 -0.00086 2.13484 A43 2.07158 0.00013 0.00187 -0.00032 0.00154 2.07312 A44 2.18255 0.00019 0.00019 0.00031 0.00050 2.18305 A45 2.03340 -0.00006 -0.00031 0.00062 0.00031 2.03371 A46 2.13417 0.00016 -0.00061 0.00018 -0.00044 2.13373 A47 1.93841 -0.00004 -0.00088 0.00011 -0.00077 1.93765 A48 1.94649 -0.00010 0.00069 -0.00067 0.00001 1.94650 A49 1.99308 -0.00008 0.00028 -0.00017 0.00011 1.99318 A50 2.19266 0.00014 -0.00004 0.00040 0.00036 2.19303 A51 2.09739 -0.00006 -0.00025 -0.00022 -0.00047 2.09692 A52 1.93243 -0.00006 0.00012 0.00001 0.00013 1.93256 A53 2.10063 0.00010 -0.00073 0.00059 -0.00014 2.10049 A54 2.25011 -0.00004 0.00061 -0.00060 0.00001 2.25012 A55 1.99660 -0.00004 0.00007 -0.00026 -0.00018 1.99642 A56 2.07841 -0.00002 0.00005 -0.00014 -0.00009 2.07832 A57 2.20815 0.00006 -0.00013 0.00040 0.00027 2.20842 A58 2.11658 0.00007 -0.00017 0.00044 0.00026 2.11684 A59 2.08741 -0.00005 0.00008 -0.00021 -0.00013 2.08728 A60 2.07919 -0.00003 0.00009 -0.00022 -0.00013 2.07906 A61 2.10662 0.00004 -0.00007 0.00018 0.00010 2.10672 A62 2.10051 -0.00006 0.00026 -0.00046 -0.00020 2.10030 A63 2.07603 0.00003 -0.00018 0.00028 0.00010 2.07613 A64 2.08717 0.00008 -0.00026 0.00044 0.00018 2.08735 A65 2.10279 0.00003 -0.00018 0.00034 0.00016 2.10295 A66 2.09321 -0.00010 0.00044 -0.00078 -0.00034 2.09288 A67 2.09977 -0.00017 0.00051 -0.00092 -0.00041 2.09936 A68 2.09095 0.00001 -0.00018 0.00027 0.00009 2.09104 A69 2.09246 0.00016 -0.00033 0.00065 0.00032 2.09278 A70 2.08760 0.00012 -0.00043 0.00072 0.00029 2.08789 A71 2.09277 -0.00011 0.00053 -0.00085 -0.00031 2.09246 A72 2.10281 -0.00001 -0.00011 0.00013 0.00002 2.10283 A73 2.10599 -0.00004 0.00015 -0.00019 -0.00004 2.10595 A74 2.07769 -0.00005 0.00035 -0.00056 -0.00021 2.07749 A75 2.09950 0.00010 -0.00050 0.00075 0.00025 2.09974 A76 3.13847 0.00026 0.00158 0.00560 0.00718 3.14565 A77 3.14181 -0.00001 0.00003 -0.00031 -0.00029 3.14153 D1 0.00859 0.00008 0.00146 -0.00050 0.00096 0.00955 D2 3.13860 0.00006 0.00034 0.00059 0.00092 3.13953 D3 -0.01000 -0.00008 -0.00136 0.00039 -0.00097 -0.01097 D4 3.12694 -0.00003 -0.00062 0.00009 -0.00053 3.12641 D5 -0.88031 0.00003 -0.00205 -0.00045 -0.00250 -0.88281 D6 1.67344 -0.00021 -0.00391 -0.00153 -0.00544 1.66799 D7 2.89262 -0.00000 -0.00361 -0.00100 -0.00461 2.88801 D8 -0.00791 0.00004 -0.00018 0.00103 0.00085 -0.00706 D9 3.13420 -0.00001 -0.00057 0.00049 -0.00008 3.13412 D10 0.00639 0.00000 0.00102 -0.00121 -0.00019 0.00620 D11 -3.13052 0.00004 -0.00126 0.00230 0.00103 -3.12948 D12 -0.00164 0.00006 0.00131 -0.00038 0.00093 -0.00071 D13 3.13249 0.00003 0.00030 -0.00030 -0.00000 3.13248 D14 0.00603 -0.00007 -0.00069 -0.00042 -0.00112 0.00491 D15 -3.13606 -0.00002 -0.00031 0.00010 -0.00021 -3.13627 D16 -0.00320 -0.00004 -0.00153 0.00106 -0.00047 -0.00368 D17 3.13394 -0.00008 0.00064 -0.00227 -0.00164 3.13230 D18 -3.13633 -0.00000 -0.00040 0.00099 0.00058 -3.13575 D19 0.00081 -0.00004 0.00176 -0.00235 -0.00059 0.00023 D20 -0.84764 0.00001 0.00375 0.00057 0.00433 -0.84332 D21 -2.99923 0.00011 0.00487 0.00033 0.00521 -2.99402 D22 1.20813 -0.00003 0.00524 -0.00068 0.00456 1.21269 D23 2.28473 -0.00003 0.00252 0.00065 0.00318 2.28790 D24 0.13314 0.00007 0.00364 0.00041 0.00406 0.13719 D25 -1.94268 -0.00007 0.00401 -0.00060 0.00341 -1.93927 D26 -0.00461 -0.00006 -0.00112 0.00046 -0.00066 -0.00527 D27 -3.13531 -0.00004 -0.00006 -0.00057 -0.00063 -3.13594 D28 -0.00343 -0.00001 0.00003 -0.00015 -0.00012 -0.00356 D29 -3.13806 0.00001 0.00072 -0.00045 0.00027 -3.13779 D30 1.19332 -0.00005 0.00303 -0.00222 0.00082 1.19414 D31 -1.31941 0.00011 0.00376 -0.00007 0.00369 -1.31572 D32 -2.62131 0.00008 0.00450 -0.00100 0.00351 -2.61780 D33 -2.98156 -0.00016 0.00178 -0.00190 -0.00012 -2.98167 D34 0.78889 0.00000 0.00252 0.00024 0.00276 0.79165 D35 -0.51301 -0.00002 0.00326 -0.00068 0.00257 -0.51043 D36 -0.87974 -0.00004 0.00131 -0.00059 0.00072 -0.87903 D37 2.89070 0.00012 0.00204 0.00156 0.00359 2.89430 D38 1.58881 0.00009 0.00278 0.00063 0.00341 1.59222 D39 -0.04333 0.00019 -0.00035 0.00252 0.00217 -0.04116 D40 -2.56537 0.00019 -0.00030 0.00253 0.00223 -2.56315 D41 2.45977 -0.00001 -0.00083 0.00011 -0.00071 2.45905 D42 -0.06228 -0.00001 -0.00078 0.00013 -0.00065 -0.06293 D43 0.07371 -0.00001 -0.00147 0.00171 0.00024 0.07394 D44 2.66181 0.00003 -0.00008 0.00205 0.00197 2.66378 D45 -2.38837 -0.00007 -0.00361 0.00175 -0.00187 -2.39024 D46 0.19973 -0.00002 -0.00222 0.00209 -0.00013 0.19960 D47 -2.89602 0.00012 0.00141 0.00052 0.00193 -2.89409 D48 0.25905 0.00013 0.00098 0.00148 0.00246 0.26150 D49 -0.30383 -0.00001 0.00086 0.00069 0.00155 -0.30228 D50 2.85123 -0.00000 0.00044 0.00164 0.00208 2.85331 D51 2.26593 0.00002 0.00193 0.00076 0.00269 2.26861 D52 -0.86219 0.00003 0.00150 0.00171 0.00321 -0.85898 D53 0.10588 0.00002 -0.00182 -0.00036 -0.00219 0.10369 D54 3.09278 0.00001 -0.00001 -0.00118 -0.00119 3.09159 D55 -2.44562 0.00004 -0.00183 0.00001 -0.00182 -2.44744 D56 0.54128 0.00004 -0.00002 -0.00080 -0.00082 0.54046 D57 1.27865 -0.00004 -0.00295 0.00010 -0.00284 1.27580 D58 -2.01764 -0.00004 -0.00114 -0.00071 -0.00184 -2.01948 D59 -0.19190 -0.00003 -0.00032 -0.00105 -0.00137 -0.19327 D60 -2.54982 -0.00001 0.00038 -0.00027 0.00011 -2.54971 D61 2.32358 0.00010 0.00096 -0.00095 0.00002 2.32359 D62 -0.03434 0.00012 0.00167 -0.00017 0.00149 -0.03285 D63 3.13745 0.00001 0.00053 -0.00024 0.00028 3.13773 D64 -0.20382 0.00004 0.00047 -0.00052 -0.00006 -0.20387 D65 -0.01772 0.00000 0.00096 -0.00120 -0.00025 -0.01797 D66 2.92420 0.00004 0.00089 -0.00148 -0.00058 2.92361 D67 -2.82348 0.00007 -0.00206 0.00044 -0.00163 -2.82511 D68 0.53184 -0.00001 -0.00340 -0.00005 -0.00346 0.52838 D69 0.51360 0.00002 -0.00192 0.00063 -0.00129 0.51230 D70 -2.41427 -0.00006 -0.00326 0.00015 -0.00312 -2.41739 D71 -0.27765 -0.00004 0.00270 -0.00079 0.00190 -0.27575 D72 2.63397 0.00005 0.00422 -0.00029 0.00392 2.63789 D73 2.72033 -0.00002 0.00029 0.00008 0.00038 2.72071 D74 -0.25997 0.00002 -0.00158 0.00087 -0.00071 -0.26068 D75 -0.14453 0.00007 0.00361 0.00021 0.00382 -0.14071 D76 2.98484 0.00005 0.00243 0.00136 0.00379 2.98863 D77 1.17245 0.00002 0.00386 0.00002 0.00388 1.17633 D78 -1.98136 -0.00000 0.00267 0.00118 0.00385 -1.97752 D79 -2.75596 0.00002 0.00254 -0.00045 0.00209 -2.75386 D80 0.37341 0.00000 0.00136 0.00070 0.00206 0.37547 D81 0.00985 0.00007 0.00107 -0.00023 0.00084 0.01069 D82 -3.13932 0.00005 0.00032 0.00009 0.00041 -3.13891 D83 -3.12658 0.00001 0.00025 0.00010 0.00035 -3.12623 D84 0.00744 -0.00000 -0.00050 0.00042 -0.00009 0.00735 D85 -3.01355 -0.00001 -0.00018 0.00019 0.00002 -3.01353 D86 0.12856 -0.00000 -0.00022 0.00034 0.00012 0.12868 D87 0.13594 0.00001 0.00061 -0.00014 0.00047 0.13641 D88 -3.00514 0.00001 0.00056 0.00001 0.00057 -3.00457 D89 -3.13371 0.00000 0.00006 -0.00003 0.00003 -3.13368 D90 0.01725 0.00000 0.00004 0.00010 0.00013 0.01738 D91 0.00737 -0.00000 0.00010 -0.00017 -0.00007 0.00730 D92 -3.12485 -0.00000 0.00008 -0.00005 0.00003 -3.12482 D93 3.13528 -0.00000 -0.00005 -0.00002 -0.00007 3.13521 D94 -0.00492 -0.00000 0.00002 -0.00009 -0.00007 -0.00499 D95 -0.00581 0.00000 -0.00010 0.00013 0.00003 -0.00578 D96 3.13717 0.00000 -0.00002 0.00005 0.00004 3.13721 D97 -0.00387 0.00000 -0.00006 0.00010 0.00004 -0.00382 D98 -3.14085 0.00000 -0.00005 0.00013 0.00008 -3.14077 D99 3.12849 0.00000 -0.00003 -0.00002 -0.00006 3.12843 D100 -0.00849 0.00000 -0.00003 0.00001 -0.00002 -0.00851 D101 -0.00128 -0.00000 0.00000 0.00002 0.00002 -0.00125 D102 -3.14014 -0.00000 -0.00001 -0.00005 -0.00005 -3.14020 D103 3.13573 0.00000 -0.00000 -0.00001 -0.00001 3.13572 D104 -0.00314 -0.00000 -0.00001 -0.00007 -0.00009 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00006 -0.00006 0.00275 D106 -3.14003 -0.00000 0.00006 -0.00010 -0.00004 -3.14007 D107 -3.14151 0.00000 0.00001 0.00000 0.00002 -3.14149 D108 -0.00116 -0.00000 0.00007 -0.00003 0.00004 -0.00112 D109 0.00078 0.00000 0.00004 -0.00001 0.00003 0.00081 D110 3.14096 0.00000 -0.00003 0.00006 0.00003 3.14099 D111 -3.13956 0.00000 -0.00001 0.00002 0.00001 -3.13955 D112 0.00063 0.00000 -0.00009 0.00010 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000656 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.034093 0.000006 NO RMS Displacement 0.006400 0.000004 NO Predicted change in Energy=-8.686529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.587779 5.327826 7.267661 2 9 0 -1.129174 7.955362 3.834190 3 9 0 3.869921 9.618515 3.828404 4 8 0 3.102317 5.634709 4.899286 5 1 0 3.269972 5.385760 3.969123 6 7 0 5.301406 7.412344 0.961627 7 7 0 4.401974 6.013948 2.480560 8 7 0 4.968507 7.074238 3.095126 9 7 0 2.039700 7.548894 8.473660 10 7 0 -0.339287 9.387359 15.471987 11 6 0 4.624168 6.263740 1.202498 12 6 0 5.495964 7.896560 2.175936 13 6 0 4.928748 7.186184 4.545015 14 6 0 3.522750 6.939384 5.055615 15 6 0 2.408106 8.014758 4.909866 16 6 0 1.048302 7.525648 4.569732 17 6 0 0.102004 8.385167 4.148849 18 6 0 0.336112 9.816858 4.272409 19 6 0 1.625077 10.188529 4.208187 20 6 0 2.652429 9.355078 4.346731 21 6 0 3.048153 7.593208 6.286098 22 6 0 2.264763 6.932815 7.350711 23 6 0 0.961522 5.543378 8.848925 24 6 0 1.301579 6.773850 9.340832 25 6 0 0.948073 7.318362 10.665471 26 6 0 0.332893 6.520806 11.639465 27 6 0 -0.002500 7.047299 12.876761 28 6 0 0.280978 8.389233 13.156983 29 6 0 0.900314 9.194992 12.195811 30 6 0 1.229962 8.657989 10.960115 31 6 0 -0.063587 8.939890 14.440263 32 1 0 4.285048 5.594225 0.425540 33 1 0 5.996032 8.818259 2.435620 34 1 0 0.819662 6.472456 4.675531 35 1 0 -0.483794 10.451707 4.602206 36 1 0 3.671954 8.387018 6.684758 37 1 0 0.382352 4.761578 9.317757 38 1 0 0.119726 5.476691 11.437912 39 1 0 -0.477670 6.426868 13.628021 40 1 0 1.118184 10.233056 12.420169 41 1 0 1.709416 9.272278 10.207342 42 1 0 5.300494 8.170730 4.818351 43 1 0 5.574670 6.418451 4.979896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.106320 0.000000 3 F 5.953711 5.268497 0.000000 4 O 2.827932 4.942204 4.196035 0.000000 5 H 3.703171 5.096425 4.277377 0.977388 0.000000 6 N 7.609356 7.063911 3.890341 4.847797 4.156777 7 N 5.595247 6.016228 3.884928 2.771853 1.972782 8 N 5.647063 6.205184 2.866694 2.968148 2.549481 9 N 2.567453 5.633087 5.404761 4.191588 5.146219 10 N 9.354377 11.752143 12.383210 11.734949 12.702575 11 C 6.847028 6.548919 4.326522 4.046969 3.202954 12 C 6.913608 6.829767 2.887870 4.273424 3.804561 13 C 4.693439 6.147790 2.747886 2.422484 2.514899 14 C 3.351773 4.915739 2.967207 1.379630 1.912618 15 C 3.667661 3.697697 2.424562 2.479249 2.922232 16 C 3.521402 2.338179 3.590430 2.811269 3.142557 17 C 4.613225 1.341470 3.977566 4.138847 4.366322 18 C 5.539821 2.409205 3.567111 5.053240 5.322983 19 C 5.743536 3.565503 2.347014 4.837058 5.082265 20 C 5.087639 4.064779 1.349203 3.787989 4.034778 21 C 2.868469 4.857270 3.288986 2.400396 3.207867 22 C 1.743902 4.993029 4.711281 2.897595 3.852137 23 C 1.714368 5.944430 7.090216 4.493439 5.400579 24 C 2.543803 6.134137 6.713819 4.926219 5.886987 25 C 3.989558 7.168481 7.782890 6.381562 7.346239 26 C 4.702193 8.069567 9.116965 7.340633 8.291497 27 C 6.078452 9.157623 10.172490 8.676140 9.634095 28 C 6.764914 9.438816 10.070454 9.150788 10.117890 29 C 6.301924 8.693229 8.888838 8.412117 9.370375 30 C 4.985202 7.539099 7.665070 7.027061 7.983927 31 C 8.198795 10.704838 11.337750 10.581938 11.549425 32 H 7.359405 6.819653 5.286466 4.627623 3.691994 33 H 7.413800 7.312260 2.664696 4.957643 4.643822 34 H 2.935867 2.589368 4.463115 2.441803 2.771992 35 H 6.135977 2.690373 4.499756 6.012646 6.336826 36 H 3.747295 5.600258 3.116814 3.329804 4.067408 37 H 2.444705 6.523379 8.117017 5.261506 6.110306 38 H 4.423612 8.094452 9.440513 7.188494 8.106487 39 H 6.777032 9.933775 11.185734 9.467557 10.412638 40 H 7.129526 9.162835 9.042574 9.035776 9.977306 41 H 4.920897 7.099925 6.743776 6.583884 7.513703 42 H 5.278776 6.508117 2.263319 3.357072 3.549686 43 H 4.724260 6.972537 3.804276 2.594856 2.720248 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.185624 1.350135 0.000000 9 N 8.190727 6.622209 6.142625 0.000000 10 N 15.692949 14.235050 13.664183 7.616831 0.000000 11 C 1.354976 1.321063 2.087467 7.823100 15.427612 12 C 1.321691 2.198599 1.341393 7.192215 14.596493 13 C 3.609805 2.431790 1.454748 4.890031 12.328669 14 C 4.488657 2.874086 2.439655 3.775444 11.375796 15 C 4.931803 3.725625 3.276204 3.612946 10.999572 16 C 5.578544 4.230483 4.212628 4.027911 11.146772 17 C 6.175642 5.186098 5.148953 4.812277 11.375965 18 C 6.434058 5.848425 5.510629 5.069160 11.228142 19 C 5.635844 5.303110 4.702790 5.033274 11.461841 20 C 4.717014 4.207927 3.483240 4.546348 11.520535 21 C 5.784450 4.336937 3.760239 2.409225 9.953606 22 C 7.090243 5.397255 5.043832 1.300469 8.874738 23 C 9.194406 7.253567 7.176745 2.307680 7.767447 24 C 9.306845 7.566587 7.248824 1.377500 6.863959 25 C 10.636020 8.979070 8.575174 2.459437 5.388937 26 C 11.810893 10.034933 9.736578 3.740652 4.832926 27 C 13.047417 11.337910 10.972330 4.879496 3.510628 28 C 13.224437 11.688054 11.177796 5.072750 2.596195 29 C 12.196489 10.805868 10.191677 4.226375 3.508125 30 C 10.867293 9.431621 8.851161 2.840462 4.832340 31 C 14.587329 13.097209 12.550489 6.477580 1.157883 32 H 2.150797 2.100701 3.127977 8.581058 16.191599 33 H 2.152153 3.226019 2.128935 7.329513 14.505412 34 H 5.895973 4.226238 4.480261 4.131948 11.242921 35 H 7.480647 6.932951 6.588336 5.457335 10.922722 36 H 6.029870 4.882588 4.036075 2.562591 9.711134 37 H 10.052291 8.029512 8.068603 3.350886 7.732604 38 H 11.846903 9.942860 9.780845 4.094767 5.637178 39 H 13.957307 12.175686 11.875261 5.844958 3.490540 40 H 12.520142 11.286274 10.571639 4.860951 3.486118 41 H 10.091828 8.807369 8.126295 2.466737 5.650391 42 H 3.930582 3.305195 2.069303 4.937685 12.115580 43 H 4.148372 2.790255 2.085630 5.097087 12.404567 11 12 13 14 15 11 C 0.000000 12 C 2.091342 0.000000 13 C 3.480818 2.537499 0.000000 14 C 4.064004 3.619711 1.516064 0.000000 15 C 4.660641 4.125920 2.678299 1.555669 0.000000 16 C 5.071242 5.064537 3.895344 2.588954 1.484583 17 C 5.799260 5.764194 4.989185 3.822829 2.456513 18 C 6.358964 5.891249 5.299723 4.364394 2.819056 19 C 5.782100 4.936287 4.476803 3.856973 2.414698 20 C 4.830148 3.863330 3.150404 2.663748 1.474202 21 C 5.485828 4.793458 2.594933 1.472012 1.575239 22 C 6.619289 6.176388 3.877234 2.617259 2.673738 23 C 8.508922 8.404012 6.079584 4.785178 4.869960 24 C 8.805243 8.377893 6.027125 4.829502 4.732622 25 C 10.206555 9.648307 7.302275 6.184098 5.978599 26 C 11.287667 10.867769 8.479142 7.327857 7.199021 27 C 12.582068 12.060763 9.682690 8.579590 8.379642 28 C 12.895377 12.166438 9.859771 8.845525 8.525247 29 C 11.971311 11.099722 8.876839 7.933937 7.533351 30 C 10.604912 9.794915 7.549883 6.563049 6.197361 31 C 14.295988 13.505957 11.221178 10.243801 9.889065 32 H 1.080238 3.135435 4.463043 4.881407 5.430568 33 H 3.150900 1.080293 2.872683 4.063455 4.431785 34 H 5.155560 5.490342 4.172652 2.769327 2.226379 35 H 7.428887 6.940682 6.321591 5.347372 3.794267 36 H 5.955686 4.888460 2.756816 2.184494 2.210458 37 H 9.279382 9.326454 7.023354 5.724578 5.840921 38 H 11.210404 10.979249 8.576776 7.379280 7.368436 39 H 13.433131 12.999791 10.597496 9.473763 9.319620 40 H 12.404981 11.382815 9.264010 8.418246 7.936585 41 H 9.931480 8.985212 6.839432 5.938928 5.489333 42 H 4.143480 2.663782 1.087309 2.175518 2.898035 43 H 3.898221 3.170678 1.093504 2.118367 3.546862 16 17 18 19 20 16 C 0.000000 17 C 1.345881 0.000000 18 C 2.417697 1.455958 0.000000 19 C 2.748512 2.361226 1.343017 0.000000 20 C 2.443311 2.735791 2.363067 1.330145 0.000000 21 C 2.636262 3.724893 4.044098 3.616428 2.649892 22 C 3.092746 4.127805 4.638248 4.569938 3.878343 23 C 4.716823 5.559249 6.292715 6.599559 6.136609 24 C 4.836605 5.567047 5.990070 6.173227 5.781745 25 C 6.100085 6.657346 6.891170 7.098782 6.854160 26 C 7.176534 7.722595 8.070780 8.387242 8.160718 27 C 8.386878 8.830473 9.045440 9.362719 9.226912 28 C 8.664609 9.009913 8.998712 9.226323 9.174812 29 C 7.808053 8.126913 7.967770 8.081742 8.043855 30 C 6.492472 6.909418 6.845974 6.934494 6.800455 31 C 10.033133 10.307683 10.213427 10.445385 10.460808 32 H 5.601896 6.257016 6.944287 6.518549 5.673200 33 H 5.541237 6.153234 6.033712 4.911707 3.888470 34 H 1.082905 2.109713 3.403139 3.830966 3.431713 35 H 3.303058 2.195286 1.088138 2.161446 3.332230 36 H 3.478338 4.378970 4.357947 3.683551 2.728175 37 H 5.534194 6.318749 7.142375 7.556710 7.138948 38 H 7.227197 7.847929 8.380233 8.759933 8.470025 39 H 9.251406 9.696683 9.984075 10.358809 10.223222 40 H 8.304474 8.535926 8.195782 8.227732 8.264693 41 H 5.938892 6.330567 6.116041 6.069308 5.936572 42 H 4.308024 5.245809 5.258600 4.237038 2.938937 43 H 4.677834 5.874410 6.284282 5.514373 4.190963 21 22 23 24 25 21 C 0.000000 22 C 1.477572 0.000000 23 C 3.888947 2.423554 0.000000 24 C 3.612930 2.216658 1.368090 0.000000 25 C 4.864645 3.587471 2.539800 1.475170 0.000000 26 C 6.097640 4.721788 3.022855 2.507209 1.401145 27 C 7.282948 5.974179 4.406197 3.778649 2.422162 28 C 7.449830 6.306294 5.207820 4.267798 2.792743 29 C 6.488731 5.518529 4.953753 3.764817 2.421975 30 C 5.126988 4.132171 3.772265 2.485395 1.400314 31 C 8.831018 7.727309 6.621948 5.706102 4.231060 32 H 6.314427 7.336986 9.055486 9.474969 10.907072 33 H 5.001692 6.452549 8.786445 8.596479 9.770466 34 H 2.969206 3.075197 4.277911 4.699799 6.050737 35 H 4.845736 5.243229 6.649455 6.258496 6.973613 36 H 1.085445 2.130349 4.485125 3.908417 4.940408 37 H 4.931083 3.482385 1.080024 2.212407 2.945083 38 H 6.292576 4.840113 2.723219 2.734436 2.162077 39 H 8.227734 6.868882 5.068687 4.654687 3.406495 40 H 6.951287 6.156755 5.896728 4.634874 3.406368 41 H 4.470754 3.733877 4.038482 2.675690 2.146465 42 H 2.749701 4.142577 6.478826 6.196405 7.338863 43 H 3.077257 4.103757 6.084100 6.115830 7.385188 26 27 28 29 30 26 C 0.000000 27 C 1.385851 0.000000 28 C 2.407607 1.399882 0.000000 29 C 2.789759 2.427210 1.398812 0.000000 30 C 2.415326 2.790487 2.408118 1.387078 0.000000 31 C 3.722046 2.455641 1.438317 2.455961 3.723462 32 H 11.926030 13.248675 13.635772 12.765627 11.388480 33 H 11.048086 12.171117 12.157036 11.016787 9.767708 34 H 6.981093 8.262358 8.712017 7.998332 6.666400 35 H 8.101974 8.960463 8.833057 7.820354 6.824763 36 H 6.259489 7.323753 7.306738 6.221457 4.931068 37 H 2.913359 4.247251 5.282974 5.310992 4.312517 38 H 1.084546 2.133549 3.385868 3.874208 3.403171 39 H 2.149463 1.084026 2.155991 3.407723 3.874485 40 H 3.873884 3.407852 2.154877 1.084150 2.150601 41 H 3.393581 3.873885 3.394199 2.148169 1.083464 42 H 8.598076 9.711942 9.735300 8.650874 7.384302 43 H 8.475646 9.688176 9.938406 9.034834 7.723667 31 32 33 34 35 31 C 0.000000 32 H 15.050467 0.000000 33 H 13.447870 4.166807 0.000000 34 H 10.110309 5.553613 6.108584 0.000000 35 H 9.962406 7.986333 7.024982 4.187937 0.000000 36 H 8.625995 6.881379 4.862353 3.979712 5.086275 37 H 6.625498 9.746582 9.763906 4.966749 7.440712 38 H 4.587097 11.774382 11.257811 6.871045 8.475960 39 H 2.673291 14.059953 13.149046 9.046116 9.882546 40 H 2.673881 13.244580 11.202065 8.614560 7.983400 41 H 4.601265 10.763159 8.887118 6.263513 6.133414 42 H 11.042924 5.192908 2.565243 4.793995 6.221539 43 H 11.298059 4.804647 3.522778 4.765046 7.287989 36 37 38 39 40 36 H 0.000000 37 H 5.558595 0.000000 38 H 6.609146 2.252869 0.000000 39 H 8.322889 4.700128 2.460954 0.000000 40 H 6.544046 6.332731 4.958301 4.300317 0.000000 41 H 4.128418 4.785277 4.295102 4.957898 2.483798 42 H 2.486443 7.486995 8.827049 10.678882 8.918102 43 H 3.225235 6.965805 8.505839 10.555613 9.474658 41 42 43 41 H 0.000000 42 H 6.568902 0.000000 43 H 7.100050 1.780942 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258866 0.0636925 0.0617730 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9309625867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.007120 -0.004595 0.003522 Rot= 1.000000 0.000102 0.000027 -0.000194 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2017 774. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2146 1796. Error on total polarization charges = 0.00817 SCF Done: E(RM062X) = -1754.21939262 A.U. after 10 cycles NFock= 10 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 0.000100977 0.000081827 0.000008304 2 9 0.000305401 0.000156966 0.000039683 3 9 0.000322105 0.000034332 -0.000052543 4 8 -0.000022677 -0.000018815 0.000419298 5 1 0.000024866 -0.000027142 -0.000428800 6 7 -0.000079961 -0.000157982 0.000591591 7 7 -0.000021468 -0.000068098 -0.000226365 8 7 0.000003951 0.000283724 0.000440284 9 7 0.000054358 -0.000108472 -0.000212900 10 7 -0.000032944 -0.000196005 -0.000043061 11 6 -0.000089069 -0.000106622 -0.000301217 12 6 0.000161477 0.000126148 -0.000390512 13 6 0.000167947 -0.000082991 -0.000148085 14 6 -0.000201473 0.000151546 0.000112869 15 6 -0.000035654 0.000022898 -0.000089419 16 6 0.000283836 -0.000058763 0.000055224 17 6 -0.000562157 -0.000046607 -0.000111048 18 6 0.000206014 -0.000225616 0.000074440 19 6 0.000055479 0.000106595 -0.000094127 20 6 -0.000416761 -0.000042902 0.000122499 21 6 0.000047125 -0.000089632 -0.000084411 22 6 -0.000012450 0.000197173 0.000068105 23 6 -0.000045786 -0.000050281 -0.000004361 24 6 -0.000078747 -0.000065437 0.000085250 25 6 -0.000025985 -0.000186979 -0.000014238 26 6 -0.000031175 0.000085200 0.000144825 27 6 0.000086501 -0.000103802 -0.000277759 28 6 -0.000107724 -0.000046674 0.000239848 29 6 0.000038832 -0.000171526 -0.000208759 30 6 0.000003471 0.000258599 0.000156782 31 6 0.000109674 0.000339226 -0.000054759 32 1 -0.000008149 -0.000028645 -0.000025056 33 1 -0.000023361 0.000052524 -0.000002765 34 1 -0.000037163 -0.000007650 0.000065789 35 1 -0.000078631 0.000017775 -0.000004270 36 1 0.000016711 -0.000002998 0.000026908 37 1 -0.000035619 0.000009944 0.000079601 38 1 -0.000003113 -0.000048982 -0.000034979 39 1 -0.000017336 -0.000009927 0.000041772 40 1 -0.000002234 0.000050317 0.000037050 41 1 0.000000379 -0.000024318 -0.000013650 42 1 0.000007177 0.000026303 0.000000600 43 1 -0.000026643 -0.000024229 0.000012362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591591 RMS 0.000158657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418881 RMS 0.000081767 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= -7.20D-06 DEPred=-8.69D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8167D-02 Trust test= 8.29D-01 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00306 0.01035 0.01064 0.01103 0.01165 Eigenvalues --- 0.01437 0.01528 0.01574 0.01636 0.01675 Eigenvalues --- 0.01776 0.01787 0.01831 0.01926 0.02052 Eigenvalues --- 0.02091 0.02097 0.02100 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02211 0.02213 Eigenvalues --- 0.02246 0.02340 0.02381 0.02453 0.02485 Eigenvalues --- 0.02524 0.02566 0.02590 0.02656 0.02927 Eigenvalues --- 0.02997 0.03943 0.04698 0.05453 0.05832 Eigenvalues --- 0.06994 0.09193 0.09279 0.11324 0.12734 Eigenvalues --- 0.13296 0.15706 0.15880 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16043 Eigenvalues --- 0.16273 0.17913 0.18028 0.20407 0.20995 Eigenvalues --- 0.22002 0.22764 0.22925 0.23228 0.23378 Eigenvalues --- 0.23734 0.23924 0.24250 0.24493 0.24655 Eigenvalues --- 0.24884 0.24977 0.24996 0.25000 0.26247 Eigenvalues --- 0.29341 0.29719 0.30373 0.31351 0.32242 Eigenvalues --- 0.33104 0.33383 0.33915 0.34414 0.34861 Eigenvalues --- 0.35016 0.35065 0.35153 0.35218 0.35271 Eigenvalues --- 0.35351 0.35433 0.35445 0.35566 0.35625 Eigenvalues --- 0.35914 0.35942 0.36000 0.39923 0.41626 Eigenvalues --- 0.41767 0.41982 0.42488 0.45712 0.46108 Eigenvalues --- 0.46717 0.47711 0.47949 0.48654 0.49091 Eigenvalues --- 0.50037 0.50601 0.51576 0.52889 0.54505 Eigenvalues --- 0.54788 0.56454 0.57601 0.58574 0.61615 Eigenvalues --- 0.62876 0.65076 1.29458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.48018327D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90669 0.38536 0.22071 -0.27957 -0.26245 RFO-DIIS coefs: 0.02926 Iteration 1 RMS(Cart)= 0.00453434 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29550 -0.00002 -0.00023 -0.00001 -0.00024 3.29526 R2 3.23969 0.00005 -0.00004 0.00017 0.00013 3.23981 R3 2.53501 -0.00034 0.00058 -0.00070 -0.00011 2.53490 R4 2.54962 0.00032 -0.00038 0.00063 0.00025 2.54987 R5 1.84700 0.00042 -0.00023 0.00093 0.00070 1.84769 R6 2.60712 0.00005 -0.00054 0.00026 -0.00028 2.60684 R7 2.56053 -0.00009 -0.00015 -0.00013 -0.00027 2.56026 R8 2.49763 -0.00020 0.00004 -0.00025 -0.00020 2.49743 R9 2.55139 0.00035 -0.00092 0.00104 0.00012 2.55150 R10 2.49645 -0.00004 0.00023 -0.00015 0.00008 2.49653 R11 2.53487 0.00014 -0.00010 0.00020 0.00009 2.53496 R12 2.74907 -0.00010 0.00044 -0.00069 -0.00026 2.74882 R13 2.45753 -0.00017 0.00020 -0.00031 -0.00012 2.45741 R14 2.60310 0.00014 -0.00052 0.00033 -0.00019 2.60290 R15 2.18808 -0.00011 0.00001 -0.00010 -0.00009 2.18799 R16 2.04135 0.00004 -0.00011 0.00022 0.00011 2.04146 R17 2.04146 0.00003 -0.00003 0.00016 0.00012 2.04158 R18 2.86495 0.00010 -0.00018 0.00007 -0.00011 2.86483 R19 2.05472 0.00002 0.00007 -0.00002 0.00005 2.05477 R20 2.06642 0.00001 0.00013 0.00008 0.00021 2.06663 R21 2.93979 -0.00009 0.00134 -0.00076 0.00058 2.94036 R22 2.78170 -0.00004 -0.00033 0.00007 -0.00027 2.78143 R23 2.80546 -0.00009 -0.00045 0.00001 -0.00045 2.80501 R24 2.78584 -0.00004 -0.00111 0.00061 -0.00050 2.78534 R25 2.97677 -0.00003 0.00095 -0.00001 0.00094 2.97771 R26 2.54335 0.00013 -0.00005 0.00018 0.00012 2.54346 R27 2.04639 0.00002 -0.00009 0.00014 0.00005 2.04644 R28 2.75136 -0.00007 -0.00064 -0.00004 -0.00068 2.75069 R29 2.53793 0.00002 0.00080 -0.00035 0.00045 2.53838 R30 2.05628 0.00007 -0.00003 0.00019 0.00016 2.05644 R31 2.51361 -0.00006 0.00089 -0.00044 0.00046 2.51407 R32 2.79221 -0.00002 -0.00013 0.00007 -0.00006 2.79215 R33 2.05119 0.00002 0.00001 0.00010 0.00012 2.05131 R34 2.58532 -0.00005 0.00012 -0.00014 -0.00002 2.58529 R35 2.04095 0.00005 -0.00008 0.00017 0.00009 2.04104 R36 2.78767 -0.00004 0.00009 -0.00016 -0.00006 2.78761 R37 2.64778 -0.00003 -0.00005 -0.00010 -0.00016 2.64762 R38 2.64621 0.00014 -0.00043 0.00027 -0.00015 2.64606 R39 2.61888 -0.00014 0.00030 -0.00031 -0.00001 2.61887 R40 2.04950 0.00005 -0.00004 0.00019 0.00015 2.04964 R41 2.64539 0.00010 -0.00024 0.00017 -0.00007 2.64533 R42 2.04851 0.00004 -0.00006 0.00014 0.00008 2.04860 R43 2.64337 0.00002 -0.00014 0.00007 -0.00007 2.64330 R44 2.71803 -0.00005 0.00027 -0.00008 0.00019 2.71821 R45 2.62120 -0.00016 0.00039 -0.00033 0.00006 2.62125 R46 2.04875 0.00006 -0.00010 0.00018 0.00009 2.04883 R47 2.04745 -0.00000 0.00008 0.00002 0.00010 2.04755 A1 1.55296 0.00009 -0.00058 0.00048 -0.00010 1.55287 A2 1.87175 -0.00011 -0.00052 0.00018 -0.00035 1.87141 A3 1.79344 0.00039 -0.00189 0.00233 0.00044 1.79389 A4 1.79395 0.00013 -0.00104 0.00122 0.00018 1.79413 A5 1.91188 -0.00013 0.00015 -0.00027 -0.00012 1.91177 A6 2.09744 -0.00005 0.00084 -0.00066 0.00018 2.09762 A7 2.27383 0.00018 -0.00100 0.00093 -0.00007 2.27376 A8 1.94957 0.00007 -0.00032 0.00042 0.00010 1.94967 A9 2.00020 -0.00025 0.00172 -0.00206 -0.00033 1.99987 A10 2.15848 0.00013 -0.00098 0.00105 0.00007 2.15855 A11 2.12450 0.00012 -0.00074 0.00100 0.00026 2.12476 A12 1.92527 -0.00014 0.00105 -0.00122 -0.00017 1.92510 A13 2.21626 0.00006 -0.00074 0.00061 -0.00013 2.21613 A14 2.14163 0.00008 -0.00030 0.00060 0.00030 2.14193 A15 1.92675 -0.00010 0.00109 -0.00167 -0.00058 1.92617 A16 1.88692 0.00003 -0.00099 0.00087 -0.00012 1.88680 A17 1.90307 0.00004 0.00046 -0.00021 0.00025 1.90332 A18 1.96039 0.00004 -0.00089 0.00081 -0.00008 1.96031 A19 1.87504 -0.00001 0.00048 -0.00018 0.00029 1.87533 A20 1.91113 -0.00000 -0.00010 0.00036 0.00026 1.91139 A21 1.98057 -0.00004 0.00074 -0.00100 -0.00026 1.98031 A22 2.00947 -0.00001 0.00123 -0.00132 -0.00009 2.00938 A23 2.00039 -0.00001 -0.00075 0.00141 0.00065 2.00104 A24 2.11812 0.00002 -0.00194 0.00133 -0.00061 2.11751 A25 2.10393 0.00005 0.00022 0.00011 0.00033 2.10426 A26 2.03757 -0.00006 0.00022 -0.00068 -0.00046 2.03710 A27 2.14781 0.00000 -0.00049 0.00037 -0.00013 2.14768 A28 1.94317 0.00006 0.00044 0.00014 0.00057 1.94374 A29 2.07621 -0.00006 0.00025 -0.00042 -0.00017 2.07604 A30 2.10563 0.00001 -0.00037 0.00039 0.00002 2.10566 A31 2.10047 -0.00002 -0.00065 0.00021 -0.00044 2.10003 A32 2.08452 0.00002 0.00048 -0.00007 0.00042 2.08494 A33 2.09810 -0.00000 0.00017 -0.00016 0.00002 2.09812 A34 2.11068 0.00012 -0.00078 0.00070 -0.00008 2.11060 A35 2.07435 -0.00002 -0.00022 0.00003 -0.00018 2.07417 A36 2.08104 -0.00010 0.00087 -0.00065 0.00022 2.08126 A37 2.00688 0.00015 0.00130 0.00017 0.00147 2.00835 A38 2.06948 -0.00010 -0.00044 -0.00015 -0.00059 2.06889 A39 2.18487 -0.00003 -0.00084 0.00026 -0.00059 2.18428 A40 2.16868 -0.00012 -0.00232 0.00039 -0.00193 2.16675 A41 2.06443 -0.00009 -0.00074 0.00033 -0.00041 2.06402 A42 2.13484 0.00005 -0.00063 0.00000 -0.00062 2.13421 A43 2.07312 0.00004 0.00163 -0.00043 0.00119 2.07432 A44 2.18305 -0.00003 0.00019 -0.00003 0.00015 2.18320 A45 2.03371 0.00003 0.00002 0.00028 0.00030 2.03401 A46 2.13373 -0.00001 -0.00026 -0.00010 -0.00036 2.13337 A47 1.93765 0.00002 -0.00099 0.00051 -0.00048 1.93717 A48 1.94650 0.00000 0.00033 -0.00024 0.00008 1.94658 A49 1.99318 -0.00006 0.00060 -0.00052 0.00007 1.99326 A50 2.19303 -0.00007 -0.00005 0.00015 0.00009 2.19312 A51 2.09692 0.00013 -0.00055 0.00038 -0.00017 2.09675 A52 1.93256 -0.00010 0.00047 -0.00043 0.00004 1.93260 A53 2.10049 0.00013 -0.00074 0.00079 0.00005 2.10054 A54 2.25012 -0.00003 0.00027 -0.00036 -0.00009 2.25003 A55 1.99642 0.00001 -0.00018 0.00006 -0.00012 1.99630 A56 2.07832 0.00000 -0.00010 0.00002 -0.00008 2.07824 A57 2.20842 -0.00001 0.00027 -0.00007 0.00020 2.20862 A58 2.11684 0.00000 0.00018 0.00003 0.00021 2.11705 A59 2.08728 -0.00002 -0.00006 -0.00006 -0.00012 2.08716 A60 2.07906 0.00001 -0.00012 0.00003 -0.00009 2.07898 A61 2.10672 -0.00002 0.00007 -0.00002 0.00005 2.10677 A62 2.10030 -0.00002 -0.00001 -0.00018 -0.00019 2.10012 A63 2.07613 0.00003 -0.00006 0.00019 0.00013 2.07626 A64 2.08735 0.00004 -0.00000 0.00019 0.00019 2.08754 A65 2.10295 0.00000 0.00002 0.00010 0.00013 2.10307 A66 2.09288 -0.00004 -0.00002 -0.00030 -0.00032 2.09256 A67 2.09936 -0.00006 -0.00003 -0.00033 -0.00037 2.09900 A68 2.09104 0.00010 0.00006 0.00017 0.00023 2.09127 A69 2.09278 -0.00004 -0.00003 0.00017 0.00014 2.09292 A70 2.08789 0.00004 -0.00004 0.00030 0.00026 2.08816 A71 2.09246 -0.00005 0.00005 -0.00036 -0.00031 2.09215 A72 2.10283 0.00001 -0.00002 0.00006 0.00005 2.10288 A73 2.10595 -0.00003 0.00013 -0.00018 -0.00005 2.10590 A74 2.07749 -0.00001 -0.00002 -0.00017 -0.00019 2.07729 A75 2.09974 0.00004 -0.00010 0.00035 0.00024 2.09999 A76 3.14565 -0.00037 -0.00031 -0.00503 -0.00534 3.14031 A77 3.14153 0.00001 0.00009 0.00003 0.00012 3.14164 D1 0.00955 0.00002 0.00041 0.00004 0.00044 0.01000 D2 3.13953 0.00001 -0.00013 0.00046 0.00033 3.13985 D3 -0.01097 -0.00002 -0.00035 -0.00007 -0.00041 -0.01138 D4 3.12641 -0.00001 -0.00039 0.00010 -0.00029 3.12612 D5 -0.88281 -0.00003 -0.00232 -0.00021 -0.00253 -0.88534 D6 1.66799 -0.00006 -0.00299 -0.00119 -0.00417 1.66382 D7 2.88801 -0.00005 -0.00268 -0.00095 -0.00363 2.88437 D8 -0.00706 -0.00002 -0.00040 0.00049 0.00010 -0.00696 D9 3.13412 0.00000 -0.00042 0.00046 0.00004 3.13416 D10 0.00620 0.00002 0.00086 -0.00078 0.00008 0.00627 D11 -3.12948 0.00003 -0.00010 0.00112 0.00102 -3.12846 D12 -0.00071 -0.00000 0.00074 -0.00049 0.00025 -0.00045 D13 3.13248 0.00001 0.00007 0.00002 0.00008 3.13257 D14 0.00491 0.00001 -0.00021 -0.00001 -0.00022 0.00469 D15 -3.13627 -0.00001 -0.00018 0.00002 -0.00016 -3.13644 D16 -0.00368 -0.00001 -0.00106 0.00084 -0.00021 -0.00389 D17 3.13230 -0.00002 -0.00016 -0.00096 -0.00112 3.13119 D18 -3.13575 -0.00002 -0.00030 0.00028 -0.00002 -3.13577 D19 0.00023 -0.00003 0.00060 -0.00153 -0.00092 -0.00070 D20 -0.84332 0.00001 0.00309 -0.00025 0.00284 -0.84047 D21 -2.99402 0.00001 0.00416 -0.00077 0.00339 -2.99063 D22 1.21269 -0.00003 0.00458 -0.00158 0.00301 1.21570 D23 2.28790 0.00003 0.00226 0.00037 0.00263 2.29053 D24 0.13719 0.00002 0.00332 -0.00014 0.00318 0.14037 D25 -1.93927 -0.00002 0.00375 -0.00095 0.00280 -1.93648 D26 -0.00527 -0.00002 -0.00035 0.00000 -0.00034 -0.00561 D27 -3.13594 -0.00001 0.00016 -0.00039 -0.00024 -3.13618 D28 -0.00356 0.00000 0.00007 -0.00006 0.00001 -0.00355 D29 -3.13779 0.00000 0.00053 -0.00038 0.00015 -3.13764 D30 1.19414 -0.00002 0.00320 -0.00173 0.00147 1.19561 D31 -1.31572 0.00003 0.00265 0.00038 0.00303 -1.31270 D32 -2.61780 -0.00002 0.00321 -0.00046 0.00276 -2.61504 D33 -2.98167 -0.00002 0.00210 -0.00124 0.00086 -2.98082 D34 0.79165 0.00003 0.00154 0.00087 0.00241 0.79406 D35 -0.51043 -0.00002 0.00211 0.00003 0.00214 -0.50829 D36 -0.87903 -0.00001 0.00175 -0.00042 0.00133 -0.87770 D37 2.89430 0.00004 0.00119 0.00169 0.00288 2.89718 D38 1.59222 -0.00001 0.00176 0.00085 0.00261 1.59483 D39 -0.04116 0.00004 -0.00136 0.00234 0.00097 -0.04018 D40 -2.56315 0.00001 -0.00182 0.00264 0.00082 -2.56232 D41 2.45905 -0.00002 -0.00098 0.00032 -0.00067 2.45839 D42 -0.06293 -0.00005 -0.00144 0.00062 -0.00082 -0.06375 D43 0.07394 -0.00002 -0.00197 0.00177 -0.00020 0.07374 D44 2.66378 -0.00001 -0.00074 0.00170 0.00096 2.66474 D45 -2.39024 -0.00001 -0.00252 0.00134 -0.00118 -2.39141 D46 0.19960 0.00001 -0.00129 0.00128 -0.00001 0.19959 D47 -2.89409 0.00001 0.00120 0.00048 0.00169 -2.89240 D48 0.26150 0.00002 0.00107 0.00114 0.00222 0.26372 D49 -0.30228 0.00002 0.00129 0.00033 0.00163 -0.30065 D50 2.85331 0.00003 0.00116 0.00100 0.00216 2.85547 D51 2.26861 0.00004 0.00168 0.00066 0.00235 2.27096 D52 -0.85898 0.00006 0.00155 0.00133 0.00288 -0.85610 D53 0.10369 -0.00004 -0.00180 -0.00061 -0.00241 0.10128 D54 3.09159 -0.00002 -0.00006 -0.00126 -0.00132 3.09027 D55 -2.44744 -0.00003 -0.00219 -0.00006 -0.00225 -2.44969 D56 0.54046 -0.00001 -0.00045 -0.00071 -0.00115 0.53931 D57 1.27580 -0.00003 -0.00282 -0.00010 -0.00292 1.27289 D58 -2.01948 -0.00001 -0.00108 -0.00075 -0.00182 -2.02130 D59 -0.19327 0.00000 -0.00056 -0.00042 -0.00098 -0.19425 D60 -2.54971 -0.00002 0.00048 -0.00054 -0.00007 -2.54979 D61 2.32359 0.00004 0.00016 -0.00018 -0.00002 2.32358 D62 -0.03285 0.00002 0.00120 -0.00030 0.00089 -0.03196 D63 3.13773 -0.00001 0.00104 -0.00102 0.00002 3.13774 D64 -0.20387 0.00001 0.00029 -0.00050 -0.00021 -0.20408 D65 -0.01797 -0.00002 0.00118 -0.00169 -0.00052 -0.01849 D66 2.92361 0.00000 0.00043 -0.00117 -0.00074 2.92287 D67 -2.82511 0.00005 -0.00286 0.00162 -0.00125 -2.82636 D68 0.52838 -0.00001 -0.00283 0.00023 -0.00260 0.52578 D69 0.51230 0.00001 -0.00206 0.00104 -0.00104 0.51127 D70 -2.41739 -0.00004 -0.00203 -0.00035 -0.00239 -2.41978 D71 -0.27575 -0.00004 0.00289 -0.00150 0.00139 -0.27436 D72 2.63789 0.00001 0.00294 -0.00006 0.00287 2.64076 D73 2.72071 0.00003 0.00032 0.00065 0.00097 2.72168 D74 -0.26068 0.00002 -0.00150 0.00130 -0.00020 -0.26088 D75 -0.14071 0.00005 0.00310 0.00004 0.00314 -0.13757 D76 2.98863 0.00003 0.00254 0.00048 0.00302 2.99165 D77 1.17633 -0.00001 0.00355 -0.00045 0.00310 1.17943 D78 -1.97752 -0.00002 0.00299 -0.00001 0.00298 -1.97454 D79 -2.75386 0.00002 0.00200 -0.00004 0.00197 -2.75190 D80 0.37547 0.00001 0.00144 0.00041 0.00185 0.37732 D81 0.01069 0.00001 0.00024 0.00008 0.00032 0.01101 D82 -3.13891 0.00001 -0.00027 0.00044 0.00017 -3.13874 D83 -3.12623 0.00000 0.00030 -0.00011 0.00019 -3.12604 D84 0.00735 0.00000 -0.00021 0.00025 0.00004 0.00739 D85 -3.01353 0.00000 -0.00001 0.00013 0.00011 -3.01342 D86 0.12868 0.00000 -0.00010 0.00031 0.00022 0.12889 D87 0.13641 -0.00000 0.00052 -0.00024 0.00027 0.13668 D88 -3.00457 0.00000 0.00043 -0.00005 0.00038 -3.00419 D89 -3.13368 0.00000 -0.00003 0.00007 0.00004 -3.13364 D90 0.01738 0.00000 0.00009 0.00001 0.00010 0.01748 D91 0.00730 -0.00000 0.00005 -0.00011 -0.00006 0.00724 D92 -3.12482 -0.00000 0.00017 -0.00017 -0.00000 -3.12482 D93 3.13521 -0.00000 0.00002 -0.00008 -0.00006 3.13515 D94 -0.00499 -0.00000 0.00006 -0.00013 -0.00007 -0.00506 D95 -0.00578 0.00000 -0.00006 0.00010 0.00004 -0.00574 D96 3.13721 0.00000 -0.00002 0.00005 0.00003 3.13723 D97 -0.00382 0.00000 -0.00005 0.00009 0.00005 -0.00378 D98 -3.14077 -0.00000 0.00005 0.00000 0.00005 -3.14072 D99 3.12843 0.00000 -0.00017 0.00015 -0.00002 3.12841 D100 -0.00851 0.00000 -0.00007 0.00006 -0.00001 -0.00852 D101 -0.00125 -0.00000 0.00006 -0.00006 0.00000 -0.00125 D102 -3.14020 -0.00000 -0.00000 -0.00005 -0.00006 -3.14025 D103 3.13572 0.00000 -0.00004 0.00003 -0.00001 3.13571 D104 -0.00322 0.00000 -0.00010 0.00004 -0.00006 -0.00329 D105 0.00275 0.00000 -0.00007 0.00004 -0.00003 0.00272 D106 -3.14007 -0.00000 0.00001 -0.00005 -0.00003 -3.14010 D107 -3.14149 0.00000 -0.00001 0.00004 0.00003 -3.14146 D108 -0.00112 -0.00000 0.00007 -0.00005 0.00002 -0.00110 D109 0.00081 -0.00000 0.00007 -0.00006 0.00001 0.00082 D110 3.14099 -0.00000 0.00003 -0.00001 0.00002 3.14101 D111 -3.13955 0.00000 -0.00001 0.00003 0.00002 -3.13953 D112 0.00063 0.00000 -0.00005 0.00008 0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000419 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.025101 0.000006 NO RMS Displacement 0.004534 0.000004 NO Predicted change in Energy=-4.477418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.593220 5.323961 7.270620 2 9 0 -1.126487 7.954611 3.836197 3 9 0 3.873745 9.616427 3.833095 4 8 0 3.103756 5.632570 4.898909 5 1 0 3.267999 5.385979 3.967122 6 7 0 5.295882 7.418187 0.960991 7 7 0 4.394346 6.019107 2.477557 8 7 0 4.966283 7.075432 3.094076 9 7 0 2.041550 7.546847 8.474392 10 7 0 -0.347168 9.387784 15.469790 11 6 0 4.614901 6.271514 1.199680 12 6 0 5.494857 7.898419 2.176050 13 6 0 4.930046 7.183517 4.544213 14 6 0 3.524759 6.936739 5.056598 15 6 0 2.410332 8.012910 4.911818 16 6 0 1.050542 7.523995 4.572376 17 6 0 0.104949 8.383839 4.150375 18 6 0 0.339787 9.815186 4.272320 19 6 0 1.628766 10.187885 4.209411 20 6 0 2.655152 9.353069 4.349211 21 6 0 3.051473 7.590030 6.287702 22 6 0 2.268084 6.929774 7.352357 23 6 0 0.965027 5.540907 8.851000 24 6 0 1.303510 6.772222 9.341846 25 6 0 0.948396 7.318143 10.665438 26 6 0 0.333332 6.521531 11.640160 27 6 0 -0.003548 7.049548 12.876394 28 6 0 0.278167 8.392150 13.155015 29 6 0 0.897343 9.196892 12.192945 30 6 0 1.228569 8.658444 10.958267 31 6 0 -0.068013 8.944502 14.437243 32 1 0 4.271765 5.605524 0.421380 33 1 0 5.998228 8.818060 2.436915 34 1 0 0.820885 6.471174 4.679901 35 1 0 -0.480912 10.450704 4.599114 36 1 0 3.675468 8.383828 6.686247 37 1 0 0.386041 4.759151 9.320245 38 1 0 0.121492 5.476815 11.439901 39 1 0 -0.478627 6.429831 13.628366 40 1 0 1.113852 10.235568 12.416009 41 1 0 1.707965 9.271989 10.204778 42 1 0 5.302992 8.167190 4.819167 43 1 0 5.576294 6.414045 4.975805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110027 0.000000 3 F 5.953371 5.269152 0.000000 4 O 2.828775 4.941273 4.195230 0.000000 5 H 3.704299 5.091809 4.275696 0.977758 0.000000 6 N 7.609659 7.057009 3.886349 4.847787 4.156802 7 N 5.594907 6.005969 3.879332 2.770917 1.971880 8 N 5.647011 6.200447 2.862943 2.967875 2.549633 9 N 2.567350 5.631659 5.402012 4.192471 5.146747 10 N 9.354472 11.747417 12.380673 11.736866 12.704143 11 C 6.847242 6.538162 4.321183 4.046740 3.202663 12 C 6.914134 6.826525 2.885369 4.273804 3.805153 13 C 4.693149 6.146337 2.745999 2.422103 2.515268 14 C 3.351684 4.915234 2.966392 1.379480 1.912522 15 C 3.669069 3.697222 2.424146 2.479319 2.920412 16 C 3.523516 2.338129 3.591000 2.810658 3.139197 17 C 4.616679 1.341410 3.977909 4.137950 4.361838 18 C 5.543645 2.408714 3.566691 5.052368 5.318407 19 C 5.747175 3.566261 2.346936 4.837551 5.079773 20 C 5.088815 4.064439 1.349334 3.787549 4.032292 21 C 2.868396 4.857792 3.287478 2.400652 3.207775 22 C 1.743776 4.993674 4.709719 2.898360 3.852655 23 C 1.714436 5.945473 7.088714 4.494617 5.401846 24 C 2.543888 6.133115 6.711330 4.927411 5.888000 25 C 3.989654 7.165805 7.779504 6.382756 7.347193 26 C 4.702591 8.067628 9.113899 7.342340 8.293206 27 C 6.078817 9.154523 10.168753 8.677755 9.635643 28 C 6.765297 9.434239 10.066043 9.152186 10.118969 29 C 6.301835 8.687600 8.883809 8.412824 9.370551 30 C 4.985026 7.534292 7.660468 7.027664 7.984010 31 C 8.199298 10.699646 11.333000 10.583422 11.550562 32 H 7.359753 6.805902 5.280678 4.627445 3.691616 33 H 7.414684 7.311983 2.664608 4.958502 4.644876 34 H 2.936737 2.589339 4.464263 2.441868 2.770211 35 H 6.141861 2.688734 4.499538 6.012831 6.332866 36 H 3.747003 5.600516 3.114336 3.330293 4.067773 37 H 2.444842 6.524836 8.115788 5.262798 6.111834 38 H 4.424053 8.094025 9.438182 7.190460 8.108710 39 H 6.777642 9.931327 11.182346 9.469557 10.414724 40 H 7.129425 9.156149 9.036966 9.036266 9.977102 41 H 4.920302 7.094253 6.738515 6.583756 7.512864 42 H 5.277876 6.507658 2.261719 3.356679 3.549973 43 H 4.724335 6.971321 3.802592 2.594236 2.720769 6 7 8 9 10 6 N 0.000000 7 N 2.251703 0.000000 8 N 2.185444 1.350197 0.000000 9 N 8.188920 6.620549 6.141994 0.000000 10 N 15.691672 14.234748 13.665213 7.617783 0.000000 11 C 1.354831 1.321107 2.087699 7.821127 15.426254 12 C 1.321582 2.198601 1.341443 7.191526 14.596952 13 C 3.609485 2.431850 1.454611 4.890983 12.331910 14 C 4.488058 2.872226 2.439000 3.775374 11.376907 15 C 4.928399 3.719837 3.273520 3.611807 10.998403 16 C 5.574603 4.223029 4.209466 4.025959 11.143650 17 C 6.168504 5.175829 5.143954 4.811247 11.372839 18 C 6.424436 5.837024 5.504451 5.069395 11.226661 19 C 5.627717 5.294002 4.697909 5.033441 11.460393 20 C 4.711396 4.200380 3.479126 4.544894 11.518785 21 C 5.782798 4.334549 3.759064 2.409029 9.954568 22 C 7.089123 5.395737 5.043258 1.300407 8.875476 23 C 9.194168 7.253253 7.176837 2.307494 7.767156 24 C 9.305645 7.565640 7.248619 1.377398 6.864226 25 C 10.634233 8.977943 8.574838 2.459263 5.389221 26 C 11.809976 10.034817 9.736868 3.740504 4.831620 27 C 13.045945 11.337508 10.972404 4.879279 3.508722 28 C 13.221962 11.686846 11.177418 5.072701 2.596250 29 C 12.192937 10.803523 10.190500 4.226050 3.510408 30 C 10.864014 9.429247 8.849968 2.840110 4.834121 31 C 14.584593 13.095979 12.550100 6.477599 1.157834 32 H 2.150754 2.100938 3.128304 8.578670 16.189338 33 H 2.152042 3.226179 2.129208 7.329558 14.506705 34 H 5.895143 4.221884 4.479318 4.128590 11.238002 35 H 7.470170 6.921575 6.582517 5.460127 10.923337 36 H 6.027998 4.880755 4.035071 2.562750 9.712886 37 H 10.052568 8.029718 8.069012 3.350735 7.731672 38 H 11.846973 9.943589 9.781634 4.094618 5.635187 39 H 13.956510 12.176005 11.875821 5.844867 3.486776 40 H 12.515768 11.283307 10.570058 4.860678 3.489828 41 H 10.087483 8.803853 8.124259 2.466096 5.653082 42 H 3.930213 3.305002 2.069118 4.937863 12.118165 43 H 4.147970 2.791813 2.085774 5.100761 12.411859 11 12 13 14 15 11 C 0.000000 12 C 2.091516 0.000000 13 C 3.480943 2.537380 0.000000 14 C 4.062850 3.619900 1.516004 0.000000 15 C 4.655378 4.124539 2.678055 1.555973 0.000000 16 C 5.064428 5.063053 3.894517 2.588646 1.484347 17 C 5.788625 5.760616 4.987729 3.822360 2.456049 18 C 6.346284 5.885839 5.298121 4.364012 2.818567 19 C 5.771779 4.931823 4.476245 3.857780 2.415520 20 C 4.822462 3.860384 3.149623 2.663694 1.473937 21 C 5.483681 4.792798 2.595003 1.471872 1.575737 22 C 6.617876 6.176123 3.877641 2.617210 2.673883 23 C 8.508705 8.404295 6.080127 4.785191 4.869996 24 C 8.804026 8.377610 6.028118 4.829530 4.731756 25 C 10.204864 9.647629 7.303496 6.184027 5.976964 26 C 11.287070 10.867683 8.480593 7.328089 7.197828 27 C 12.580980 12.060283 9.684190 8.579678 8.377910 28 C 12.893191 12.165332 9.861373 8.845503 8.522925 29 C 11.967871 11.097809 8.878033 7.933414 7.530323 30 C 10.601637 9.793171 7.550922 6.562504 6.194581 31 C 14.293621 13.504691 11.222909 10.243808 9.886546 32 H 1.080294 3.135631 4.463311 4.880102 5.424432 33 H 3.151070 1.080358 2.872882 4.064501 4.432427 34 H 5.152315 5.491112 4.172654 2.769401 2.226450 35 H 7.415463 6.935072 6.321075 5.348144 3.794723 36 H 5.953723 4.887503 2.757358 2.184614 2.210599 37 H 9.279766 9.327085 7.023959 5.724693 5.841141 38 H 11.210904 10.979806 8.578200 7.379712 7.367933 39 H 13.432845 12.999801 10.599227 9.474136 9.318286 40 H 12.400689 11.380345 9.265178 8.417581 7.933093 41 H 9.926979 8.982634 6.839994 5.937835 5.485802 42 H 4.143397 2.663667 1.087337 2.175430 2.898252 43 H 3.899193 3.169957 1.093616 2.118616 3.547362 16 17 18 19 20 16 C 0.000000 17 C 1.345943 0.000000 18 C 2.417595 1.455601 0.000000 19 C 2.749981 2.362220 1.343253 0.000000 20 C 2.443376 2.735412 2.362283 1.330387 0.000000 21 C 2.636366 3.725628 4.045532 3.618320 2.650118 22 C 3.092539 4.128698 4.640104 4.571884 3.878282 23 C 4.716627 5.560384 6.294815 6.601462 6.136384 24 C 4.834977 5.566438 5.990700 6.173689 5.780494 25 C 6.097394 6.655310 6.890398 7.097789 6.851910 26 C 7.174461 7.721219 8.070519 8.386676 8.158823 27 C 8.384088 8.828109 9.044155 9.361101 9.224302 28 C 8.660944 9.006310 8.996172 9.223482 9.171456 29 C 7.803533 8.122307 7.964261 8.077986 8.039804 30 C 6.488318 6.905456 6.843236 6.931552 6.796857 31 C 10.029188 10.303587 10.210292 10.441916 10.457100 32 H 5.593530 6.243941 6.929029 6.506355 5.664396 33 H 5.542057 6.152661 6.031661 4.910231 3.888351 34 H 1.082929 2.109799 3.402939 3.832489 3.432086 35 H 3.303286 2.194660 1.088221 2.161408 3.331989 36 H 3.478217 4.379412 4.359197 3.684878 2.728042 37 H 5.534273 6.320200 7.144731 7.558845 7.138916 38 H 7.226131 7.847818 8.381130 8.760482 8.468923 39 H 9.249136 9.694897 9.983288 10.357644 10.220989 40 H 8.299350 8.530386 8.191189 8.222874 8.260003 41 H 5.933939 6.325683 6.112367 6.065440 5.932234 42 H 4.307892 5.245367 5.258169 4.237328 2.939086 43 H 4.677304 5.873418 6.283603 5.514726 4.190889 21 22 23 24 25 21 C 0.000000 22 C 1.477541 0.000000 23 C 3.888786 2.423394 0.000000 24 C 3.612752 2.216595 1.368078 0.000000 25 C 4.864301 3.587326 2.539887 1.475137 0.000000 26 C 6.097440 4.721777 3.023256 2.507257 1.401063 27 C 7.282591 5.974081 4.406579 3.778669 2.422121 28 C 7.449470 6.306279 5.208254 4.267992 2.792972 29 C 6.488002 5.518156 4.953727 3.764673 2.421897 30 C 5.126272 4.131765 3.772144 2.485210 1.400234 31 C 8.830674 7.727360 6.622518 5.706395 4.231388 32 H 6.311982 7.335313 9.055229 9.473459 10.904979 33 H 5.001999 6.452997 8.787112 8.596739 9.770320 34 H 2.968566 3.073552 4.276008 4.696519 6.046509 35 H 4.848973 5.247312 6.653975 6.261701 6.975396 36 H 1.085506 2.130424 4.484958 3.908410 4.940300 37 H 4.930995 3.482279 1.080073 2.212390 2.945204 38 H 6.292504 4.840140 2.723613 2.734425 2.161955 39 H 8.227576 6.868963 5.069275 4.654836 3.406529 40 H 6.950496 6.156387 5.896718 4.634783 3.406354 41 H 4.469617 3.733097 4.038025 2.675270 2.146315 42 H 2.749372 4.142332 6.478501 6.196484 7.339091 43 H 3.078756 4.105878 6.086320 6.119419 7.389638 26 27 28 29 30 26 C 0.000000 27 C 1.385845 0.000000 28 C 2.407705 1.399848 0.000000 29 C 2.789487 2.426890 1.398774 0.000000 30 C 2.415124 2.790318 2.408293 1.387107 0.000000 31 C 3.722303 2.455861 1.438416 2.456112 3.723738 32 H 11.925239 13.247297 13.633032 12.761441 11.384522 33 H 11.048295 12.170936 12.156405 11.015565 9.766708 34 H 6.977496 8.258130 8.707024 7.992573 6.660949 35 H 8.104179 8.961535 8.832740 7.819073 6.824467 36 H 6.259335 7.323482 7.306619 6.221155 4.930810 37 H 2.913892 4.247811 5.283539 5.311062 4.312477 38 H 1.084625 2.133691 3.386052 3.874016 3.402992 39 H 2.149570 1.084071 2.155805 3.407397 3.874360 40 H 3.873658 3.407531 2.154690 1.084197 2.150695 41 H 3.393369 3.873765 3.394457 2.148385 1.083514 42 H 8.598352 9.712229 9.735801 8.651163 7.384497 43 H 8.480202 9.693184 9.943969 9.040129 7.728512 31 32 33 34 35 31 C 0.000000 32 H 15.047487 0.000000 33 H 13.447050 4.166946 0.000000 34 H 10.105109 5.549137 6.110953 0.000000 35 H 9.961321 7.969766 7.022813 4.187824 0.000000 36 H 8.625888 6.879179 4.862160 3.978984 5.089557 37 H 6.626235 9.747050 9.764815 4.965169 7.445432 38 H 4.587464 11.774936 11.258495 6.868442 8.479318 39 H 2.673285 14.059523 13.149216 9.042427 9.884069 40 H 2.673770 13.239367 11.200392 8.608360 7.980815 41 H 4.601642 10.757830 8.885500 6.257455 6.132212 42 H 11.043518 5.192888 2.565563 4.794283 6.222251 43 H 11.303991 4.806067 3.521829 4.764949 7.288776 36 37 38 39 40 36 H 0.000000 37 H 5.558467 0.000000 38 H 6.608986 2.253435 0.000000 39 H 8.322717 4.700929 2.461253 0.000000 40 H 6.543775 6.332820 4.958155 4.299934 0.000000 41 H 4.127948 4.784933 4.294854 4.957822 2.484150 42 H 2.486314 7.486710 8.827240 10.679303 8.918469 43 H 3.227817 6.967895 8.509865 10.560736 9.480193 41 42 43 41 H 0.000000 42 H 6.568836 0.000000 43 H 7.104504 1.781220 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262280 0.0637084 0.0617896 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.2601303533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.005625 -0.002568 0.001578 Rot= 1.000000 0.000040 0.000034 -0.000146 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3328 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3292 2688. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21939557 A.U. after 10 cycles NFock= 10 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 0.000025599 0.000072099 0.000003665 2 9 0.000251336 0.000133765 0.000022564 3 9 0.000229877 0.000075555 0.000004333 4 8 -0.000046851 -0.000164804 0.000224660 5 1 -0.000003386 0.000052026 -0.000141066 6 7 -0.000006523 -0.000046487 0.000359279 7 7 0.000018047 -0.000114909 -0.000193607 8 7 0.000024046 0.000255160 0.000236086 9 7 0.000072462 -0.000015603 -0.000196640 10 7 0.000014298 0.000036016 -0.000005386 11 6 -0.000107012 -0.000117790 -0.000166414 12 6 0.000121641 0.000104032 -0.000318452 13 6 0.000212418 -0.000064169 -0.000092609 14 6 -0.000163604 0.000231127 0.000098374 15 6 0.000007482 -0.000097537 0.000028281 16 6 0.000250996 0.000022266 0.000058021 17 6 -0.000498564 -0.000122151 -0.000124808 18 6 0.000107227 -0.000014640 0.000101740 19 6 0.000071741 -0.000075209 -0.000124970 20 6 -0.000344706 0.000059429 0.000091699 21 6 0.000019392 -0.000069596 -0.000162376 22 6 0.000028660 0.000223010 0.000026785 23 6 -0.000043863 -0.000135159 0.000029054 24 6 -0.000103870 -0.000102510 0.000072786 25 6 -0.000031542 -0.000167155 -0.000029644 26 6 -0.000055983 -0.000016421 0.000152366 27 6 0.000013089 -0.000169506 -0.000138650 28 6 -0.000009122 0.000177039 0.000134070 29 6 0.000073465 -0.000074744 -0.000219667 30 6 0.000026860 0.000330489 0.000160036 31 6 -0.000001803 -0.000142916 -0.000099292 32 1 -0.000005043 -0.000008155 0.000019802 33 1 -0.000016530 -0.000014349 0.000010139 34 1 -0.000010178 0.000009760 0.000062886 35 1 -0.000054789 -0.000011315 0.000009240 36 1 0.000020119 -0.000052758 -0.000001317 37 1 -0.000010585 0.000025593 0.000062347 38 1 -0.000003919 -0.000001253 -0.000001731 39 1 -0.000006667 -0.000017925 0.000004786 40 1 0.000005020 0.000027597 0.000003691 41 1 -0.000016973 -0.000020996 0.000031101 42 1 0.000033575 -0.000023644 0.000007821 43 1 -0.000085838 0.000026738 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498564 RMS 0.000124505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279329 RMS 0.000068903 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= -2.94D-06 DEPred=-4.48D-06 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 5.0454D-01 5.3755D-02 Trust test= 6.57D-01 RLast= 1.79D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00266 0.01027 0.01060 0.01103 0.01156 Eigenvalues --- 0.01440 0.01559 0.01574 0.01641 0.01666 Eigenvalues --- 0.01775 0.01787 0.01847 0.01921 0.02053 Eigenvalues --- 0.02091 0.02100 0.02125 0.02147 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02212 0.02213 Eigenvalues --- 0.02324 0.02339 0.02381 0.02464 0.02507 Eigenvalues --- 0.02548 0.02576 0.02588 0.02767 0.02902 Eigenvalues --- 0.03445 0.04639 0.05328 0.05764 0.06330 Eigenvalues --- 0.06980 0.09187 0.09241 0.11217 0.12754 Eigenvalues --- 0.13613 0.15616 0.15743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16049 Eigenvalues --- 0.16320 0.17812 0.18015 0.20414 0.20987 Eigenvalues --- 0.21956 0.22418 0.22918 0.23213 0.23249 Eigenvalues --- 0.23778 0.24043 0.24259 0.24494 0.24683 Eigenvalues --- 0.24882 0.24964 0.25000 0.25706 0.26479 Eigenvalues --- 0.29440 0.29763 0.30399 0.31075 0.32074 Eigenvalues --- 0.33188 0.33394 0.33916 0.34509 0.34893 Eigenvalues --- 0.35006 0.35049 0.35155 0.35207 0.35302 Eigenvalues --- 0.35360 0.35411 0.35441 0.35596 0.35630 Eigenvalues --- 0.35916 0.35940 0.36070 0.40022 0.41599 Eigenvalues --- 0.41908 0.42475 0.43781 0.45679 0.46211 Eigenvalues --- 0.46758 0.47105 0.47921 0.48731 0.48958 Eigenvalues --- 0.49532 0.50909 0.51782 0.52559 0.54391 Eigenvalues --- 0.54832 0.56508 0.57512 0.58579 0.61160 Eigenvalues --- 0.62192 0.64516 1.29553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.21435573D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14128 0.10826 -0.12809 -0.11573 -0.03485 RFO-DIIS coefs: -0.03414 0.06326 Iteration 1 RMS(Cart)= 0.00200038 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29526 0.00003 -0.00015 0.00011 -0.00004 3.29521 R2 3.23981 0.00001 0.00014 -0.00004 0.00010 3.23992 R3 2.53490 -0.00028 -0.00022 -0.00022 -0.00043 2.53446 R4 2.54987 0.00022 0.00023 0.00020 0.00043 2.55030 R5 1.84769 0.00012 0.00084 -0.00026 0.00057 1.84827 R6 2.60684 0.00011 -0.00022 0.00027 0.00005 2.60689 R7 2.56026 0.00001 -0.00038 0.00020 -0.00018 2.56008 R8 2.49743 -0.00013 -0.00044 0.00014 -0.00030 2.49712 R9 2.55150 0.00027 -0.00009 0.00051 0.00041 2.55191 R10 2.49653 -0.00007 0.00014 -0.00017 -0.00003 2.49650 R11 2.53496 0.00012 0.00026 -0.00001 0.00025 2.53521 R12 2.74882 0.00005 -0.00025 0.00023 -0.00002 2.74880 R13 2.45741 -0.00011 -0.00014 -0.00004 -0.00019 2.45723 R14 2.60290 0.00022 -0.00040 0.00059 0.00019 2.60310 R15 2.18799 0.00001 -0.00011 0.00006 -0.00005 2.18794 R16 2.04146 -0.00001 0.00008 -0.00005 0.00004 2.04150 R17 2.04158 -0.00002 0.00012 -0.00009 0.00003 2.04161 R18 2.86483 0.00022 -0.00013 0.00056 0.00043 2.86526 R19 2.05477 -0.00001 0.00011 -0.00009 0.00003 2.05479 R20 2.06663 -0.00007 0.00030 -0.00031 -0.00001 2.06662 R21 2.94036 0.00001 0.00034 -0.00035 -0.00001 2.94036 R22 2.78143 -0.00010 0.00002 -0.00032 -0.00030 2.78113 R23 2.80501 -0.00008 -0.00011 -0.00016 -0.00027 2.80474 R24 2.78534 0.00002 -0.00013 0.00001 -0.00012 2.78522 R25 2.97771 -0.00013 0.00054 -0.00036 0.00019 2.97790 R26 2.54346 0.00013 0.00003 0.00018 0.00021 2.54368 R27 2.04644 -0.00000 0.00005 -0.00002 0.00002 2.04646 R28 2.75069 -0.00001 -0.00033 0.00008 -0.00025 2.75043 R29 2.53838 0.00002 0.00009 0.00003 0.00012 2.53850 R30 2.05644 0.00004 0.00012 0.00002 0.00014 2.05658 R31 2.51407 -0.00009 0.00012 -0.00010 0.00002 2.51408 R32 2.79215 -0.00002 -0.00005 -0.00000 -0.00006 2.79209 R33 2.05131 -0.00003 0.00017 -0.00015 0.00002 2.05132 R34 2.58529 -0.00002 -0.00001 -0.00002 -0.00003 2.58527 R35 2.04104 0.00001 0.00008 -0.00000 0.00007 2.04112 R36 2.78761 -0.00002 -0.00008 0.00000 -0.00007 2.78753 R37 2.64762 0.00005 -0.00022 0.00021 -0.00002 2.64761 R38 2.64606 0.00022 -0.00032 0.00056 0.00024 2.64630 R39 2.61887 -0.00016 0.00011 -0.00033 -0.00022 2.61864 R40 2.04964 0.00000 0.00017 -0.00009 0.00008 2.04973 R41 2.64533 0.00013 -0.00019 0.00033 0.00015 2.64548 R42 2.04860 0.00002 0.00009 -0.00002 0.00008 2.04867 R43 2.64330 0.00007 -0.00011 0.00018 0.00007 2.64337 R44 2.71821 -0.00014 0.00030 -0.00043 -0.00013 2.71809 R45 2.62125 -0.00020 0.00019 -0.00044 -0.00025 2.62100 R46 2.04883 0.00003 0.00009 0.00002 0.00011 2.04894 R47 2.04755 -0.00004 0.00015 -0.00017 -0.00002 2.04753 A1 1.55287 0.00012 -0.00044 0.00064 0.00020 1.55307 A2 1.87141 -0.00013 -0.00035 -0.00034 -0.00069 1.87072 A3 1.79389 0.00023 -0.00031 0.00099 0.00068 1.79457 A4 1.79413 0.00009 -0.00029 0.00068 0.00039 1.79452 A5 1.91177 -0.00010 -0.00018 -0.00012 -0.00031 1.91146 A6 2.09762 -0.00009 0.00009 -0.00017 -0.00008 2.09754 A7 2.27376 0.00019 0.00009 0.00030 0.00039 2.27415 A8 1.94967 0.00002 0.00003 0.00008 0.00011 1.94977 A9 1.99987 -0.00015 0.00045 -0.00101 -0.00055 1.99931 A10 2.15855 0.00010 -0.00040 0.00072 0.00031 2.15887 A11 2.12476 0.00005 -0.00005 0.00029 0.00024 2.12500 A12 1.92510 -0.00008 0.00033 -0.00054 -0.00021 1.92489 A13 2.21613 0.00006 -0.00049 0.00055 0.00006 2.21619 A14 2.14193 0.00002 0.00016 -0.00001 0.00015 2.14208 A15 1.92617 0.00004 -0.00007 0.00014 0.00007 1.92624 A16 1.88680 0.00000 -0.00020 0.00021 0.00001 1.88681 A17 1.90332 -0.00001 -0.00005 0.00012 0.00007 1.90339 A18 1.96031 0.00003 -0.00028 0.00043 0.00015 1.96046 A19 1.87533 -0.00008 0.00032 -0.00069 -0.00038 1.87496 A20 1.91139 0.00001 0.00030 -0.00022 0.00007 1.91146 A21 1.98031 -0.00006 -0.00045 0.00017 -0.00028 1.98003 A22 2.00938 -0.00005 0.00056 -0.00048 0.00009 2.00947 A23 2.00104 -0.00007 0.00026 -0.00059 -0.00034 2.00071 A24 2.11751 0.00012 -0.00043 0.00048 0.00005 2.11756 A25 2.10426 0.00011 0.00027 0.00028 0.00055 2.10480 A26 2.03710 -0.00008 -0.00025 -0.00024 -0.00048 2.03662 A27 2.14768 0.00009 -0.00010 0.00020 0.00010 2.14779 A28 1.94374 0.00001 0.00036 0.00002 0.00039 1.94413 A29 2.07604 -0.00007 0.00008 -0.00016 -0.00008 2.07596 A30 2.10566 0.00005 -0.00024 0.00015 -0.00009 2.10556 A31 2.10003 0.00006 -0.00033 0.00040 0.00007 2.10011 A32 2.08494 -0.00004 0.00037 -0.00035 0.00002 2.08497 A33 2.09812 -0.00002 -0.00005 -0.00005 -0.00010 2.09802 A34 2.11060 0.00012 -0.00014 0.00048 0.00034 2.11094 A35 2.07417 -0.00000 -0.00014 0.00007 -0.00007 2.07410 A36 2.08126 -0.00012 0.00017 -0.00041 -0.00025 2.08102 A37 2.00835 0.00005 0.00090 -0.00019 0.00071 2.00906 A38 2.06889 -0.00006 -0.00042 -0.00004 -0.00045 2.06844 A39 2.18428 0.00002 -0.00053 0.00043 -0.00010 2.18419 A40 2.16675 0.00002 -0.00099 0.00039 -0.00060 2.16615 A41 2.06402 -0.00000 -0.00024 -0.00005 -0.00029 2.06373 A42 2.13421 0.00001 -0.00030 0.00024 -0.00005 2.13416 A43 2.07432 -0.00001 0.00061 -0.00010 0.00050 2.07482 A44 2.18320 -0.00011 0.00020 -0.00052 -0.00032 2.18288 A45 2.03401 0.00005 0.00038 -0.00024 0.00014 2.03415 A46 2.13337 -0.00010 0.00011 -0.00038 -0.00027 2.13310 A47 1.93717 0.00006 -0.00050 0.00063 0.00013 1.93729 A48 1.94658 0.00005 -0.00022 0.00043 0.00021 1.94679 A49 1.99326 -0.00007 0.00033 -0.00048 -0.00015 1.99311 A50 2.19312 -0.00012 0.00011 -0.00040 -0.00029 2.19283 A51 2.09675 0.00019 -0.00044 0.00087 0.00043 2.09718 A52 1.93260 -0.00011 0.00035 -0.00058 -0.00023 1.93237 A53 2.10054 0.00012 -0.00011 0.00058 0.00047 2.10101 A54 2.25003 -0.00001 -0.00023 -0.00000 -0.00024 2.24979 A55 1.99630 0.00004 -0.00027 0.00034 0.00007 1.99637 A56 2.07824 0.00002 -0.00016 0.00016 -0.00001 2.07823 A57 2.20862 -0.00006 0.00043 -0.00049 -0.00006 2.20856 A58 2.11705 -0.00005 0.00039 -0.00040 -0.00001 2.11704 A59 2.08716 0.00001 -0.00017 0.00012 -0.00004 2.08711 A60 2.07898 0.00004 -0.00022 0.00027 0.00006 2.07903 A61 2.10677 -0.00002 0.00015 -0.00017 -0.00003 2.10674 A62 2.10012 0.00001 -0.00028 0.00020 -0.00008 2.10004 A63 2.07626 0.00001 0.00013 -0.00003 0.00010 2.07636 A64 2.08754 -0.00001 0.00026 -0.00018 0.00008 2.08762 A65 2.10307 -0.00000 0.00022 -0.00016 0.00006 2.10313 A66 2.09256 0.00001 -0.00048 0.00034 -0.00014 2.09242 A67 2.09900 0.00004 -0.00057 0.00044 -0.00013 2.09887 A68 2.09127 -0.00005 0.00023 -0.00022 0.00001 2.09128 A69 2.09292 0.00001 0.00034 -0.00022 0.00012 2.09304 A70 2.08816 -0.00000 0.00040 -0.00025 0.00015 2.08830 A71 2.09215 0.00001 -0.00048 0.00030 -0.00018 2.09197 A72 2.10288 -0.00000 0.00008 -0.00005 0.00003 2.10291 A73 2.10590 -0.00004 -0.00002 -0.00010 -0.00012 2.10578 A74 2.07729 0.00002 -0.00036 0.00030 -0.00006 2.07723 A75 2.09999 0.00001 0.00039 -0.00020 0.00019 2.10018 A76 3.14031 0.00009 0.00051 0.00017 0.00068 3.14099 A77 3.14164 0.00000 -0.00003 0.00015 0.00012 3.14177 D1 0.01000 -0.00001 0.00005 -0.00001 0.00004 0.01003 D2 3.13985 -0.00002 0.00019 -0.00060 -0.00041 3.13944 D3 -0.01138 0.00001 -0.00006 0.00012 0.00006 -0.01133 D4 3.12612 0.00000 -0.00024 0.00022 -0.00002 3.12610 D5 -0.88534 -0.00004 -0.00135 -0.00065 -0.00200 -0.88733 D6 1.66382 0.00001 -0.00198 -0.00021 -0.00219 1.66163 D7 2.88437 -0.00007 -0.00155 -0.00056 -0.00212 2.88226 D8 -0.00696 -0.00002 0.00011 -0.00067 -0.00057 -0.00753 D9 3.13416 0.00000 -0.00004 0.00015 0.00012 3.13428 D10 0.00627 0.00001 0.00007 0.00022 0.00029 0.00656 D11 -3.12846 0.00000 0.00126 -0.00076 0.00050 -3.12796 D12 -0.00045 -0.00002 0.00026 -0.00064 -0.00038 -0.00083 D13 3.13257 0.00001 -0.00002 0.00064 0.00061 3.13318 D14 0.00469 0.00002 -0.00023 0.00082 0.00059 0.00529 D15 -3.13644 -0.00000 -0.00009 0.00001 -0.00008 -3.13651 D16 -0.00389 0.00001 -0.00021 0.00027 0.00005 -0.00384 D17 3.13119 0.00001 -0.00135 0.00120 -0.00015 3.13104 D18 -3.13577 -0.00003 0.00010 -0.00117 -0.00107 -3.13684 D19 -0.00070 -0.00002 -0.00103 -0.00024 -0.00127 -0.00196 D20 -0.84047 0.00003 0.00140 -0.00104 0.00035 -0.84012 D21 -2.99063 -0.00004 0.00192 -0.00181 0.00011 -2.99052 D22 1.21570 -0.00004 0.00171 -0.00173 -0.00002 1.21568 D23 2.29053 0.00007 0.00105 0.00052 0.00157 2.29211 D24 0.14037 -0.00000 0.00157 -0.00024 0.00133 0.14171 D25 -1.93648 -0.00001 0.00136 -0.00017 0.00120 -1.93528 D26 -0.00561 0.00001 -0.00002 -0.00010 -0.00012 -0.00573 D27 -3.13618 0.00001 -0.00016 0.00047 0.00030 -3.13587 D28 -0.00355 0.00000 -0.00003 0.00020 0.00017 -0.00338 D29 -3.13764 -0.00000 0.00012 -0.00012 -0.00000 -3.13764 D30 1.19561 -0.00003 0.00070 -0.00010 0.00061 1.19622 D31 -1.31270 -0.00002 0.00101 -0.00020 0.00081 -1.31189 D32 -2.61504 -0.00008 0.00089 -0.00054 0.00036 -2.61469 D33 -2.98082 0.00002 0.00021 0.00056 0.00077 -2.98005 D34 0.79406 0.00004 0.00051 0.00046 0.00098 0.79503 D35 -0.50829 -0.00002 0.00040 0.00012 0.00052 -0.50777 D36 -0.87770 -0.00000 0.00062 0.00009 0.00071 -0.87699 D37 2.89718 0.00001 0.00092 -0.00001 0.00091 2.89809 D38 1.59483 -0.00005 0.00081 -0.00035 0.00046 1.59529 D39 -0.04018 -0.00002 -0.00006 -0.00044 -0.00050 -0.04068 D40 -2.56232 -0.00005 -0.00022 -0.00042 -0.00063 -2.56296 D41 2.45839 -0.00004 -0.00071 -0.00012 -0.00082 2.45757 D42 -0.06375 -0.00007 -0.00086 -0.00009 -0.00096 -0.06471 D43 0.07374 -0.00002 -0.00051 0.00000 -0.00051 0.07323 D44 2.66474 -0.00002 0.00018 -0.00055 -0.00037 2.66437 D45 -2.39141 0.00003 -0.00045 0.00017 -0.00029 -2.39170 D46 0.19959 0.00002 0.00024 -0.00039 -0.00015 0.19944 D47 -2.89240 -0.00003 0.00099 0.00049 0.00148 -2.89093 D48 0.26372 -0.00002 0.00139 0.00052 0.00191 0.26563 D49 -0.30065 0.00003 0.00099 0.00055 0.00154 -0.29911 D50 2.85547 0.00004 0.00140 0.00057 0.00197 2.85745 D51 2.27096 0.00004 0.00124 0.00062 0.00186 2.27282 D52 -0.85610 0.00005 0.00164 0.00065 0.00229 -0.85381 D53 0.10128 -0.00007 -0.00115 -0.00175 -0.00289 0.09838 D54 3.09027 -0.00003 -0.00070 -0.00109 -0.00180 3.08848 D55 -2.44969 -0.00007 -0.00112 -0.00164 -0.00276 -2.45245 D56 0.53931 -0.00003 -0.00067 -0.00099 -0.00166 0.53765 D57 1.27289 -0.00003 -0.00149 -0.00160 -0.00309 1.26980 D58 -2.02130 0.00000 -0.00104 -0.00094 -0.00199 -2.02329 D59 -0.19425 0.00001 -0.00062 0.00031 -0.00032 -0.19457 D60 -2.54979 -0.00002 0.00025 -0.00076 -0.00051 -2.55030 D61 2.32358 -0.00001 -0.00015 0.00033 0.00018 2.32376 D62 -0.03196 -0.00004 0.00073 -0.00074 -0.00001 -0.03197 D63 3.13774 -0.00002 0.00058 -0.00120 -0.00062 3.13712 D64 -0.20408 -0.00001 -0.00005 -0.00045 -0.00050 -0.20459 D65 -0.01849 -0.00003 0.00017 -0.00123 -0.00105 -0.01954 D66 2.92287 -0.00002 -0.00046 -0.00048 -0.00094 2.92193 D67 -2.82636 0.00003 -0.00144 0.00135 -0.00009 -2.82645 D68 0.52578 -0.00000 -0.00119 0.00034 -0.00085 0.52493 D69 0.51127 0.00001 -0.00082 0.00057 -0.00025 0.51102 D70 -2.41978 -0.00002 -0.00057 -0.00044 -0.00101 -2.42080 D71 -0.27436 -0.00004 0.00110 -0.00111 -0.00001 -0.27437 D72 2.64076 -0.00002 0.00087 -0.00010 0.00077 2.64153 D73 2.72168 0.00006 0.00018 0.00193 0.00211 2.72379 D74 -0.26088 0.00003 -0.00030 0.00127 0.00098 -0.25990 D75 -0.13757 0.00003 0.00168 0.00021 0.00189 -0.13568 D76 2.99165 0.00002 0.00184 -0.00042 0.00141 2.99306 D77 1.17943 -0.00001 0.00185 -0.00025 0.00160 1.18103 D78 -1.97454 -0.00002 0.00201 -0.00088 0.00113 -1.97341 D79 -2.75190 0.00002 0.00086 0.00091 0.00176 -2.75014 D80 0.37732 0.00002 0.00102 0.00027 0.00129 0.37860 D81 0.01101 -0.00001 0.00007 -0.00020 -0.00014 0.01087 D82 -3.13874 -0.00001 -0.00010 0.00015 0.00005 -3.13869 D83 -3.12604 -0.00000 0.00026 -0.00032 -0.00005 -3.12610 D84 0.00739 0.00000 0.00010 0.00003 0.00013 0.00752 D85 -3.01342 0.00000 0.00006 0.00012 0.00017 -3.01324 D86 0.12889 0.00001 0.00008 0.00021 0.00029 0.12919 D87 0.13668 -0.00000 0.00023 -0.00025 -0.00002 0.13666 D88 -3.00419 -0.00000 0.00025 -0.00015 0.00010 -3.00410 D89 -3.13364 0.00000 -0.00005 0.00014 0.00009 -3.13355 D90 0.01748 -0.00000 0.00010 -0.00008 0.00002 0.01751 D91 0.00724 0.00000 -0.00007 0.00004 -0.00003 0.00721 D92 -3.12482 -0.00000 0.00008 -0.00018 -0.00009 -3.12492 D93 3.13515 -0.00000 0.00001 -0.00010 -0.00009 3.13506 D94 -0.00506 -0.00000 -0.00001 -0.00010 -0.00011 -0.00517 D95 -0.00574 -0.00000 0.00003 -0.00001 0.00003 -0.00572 D96 3.13723 -0.00000 0.00001 -0.00000 0.00001 3.13724 D97 -0.00378 0.00000 0.00003 0.00002 0.00004 -0.00373 D98 -3.14072 -0.00000 0.00011 -0.00013 -0.00002 -3.14074 D99 3.12841 0.00000 -0.00013 0.00023 0.00011 3.12852 D100 -0.00852 0.00000 -0.00004 0.00008 0.00004 -0.00848 D101 -0.00125 -0.00000 0.00005 -0.00011 -0.00006 -0.00131 D102 -3.14025 -0.00000 -0.00002 -0.00003 -0.00005 -3.14031 D103 3.13571 0.00000 -0.00003 0.00004 0.00001 3.13572 D104 -0.00329 0.00000 -0.00011 0.00012 0.00001 -0.00328 D105 0.00272 0.00000 -0.00009 0.00014 0.00005 0.00277 D106 -3.14010 0.00000 -0.00005 0.00003 -0.00002 -3.14012 D107 -3.14146 0.00000 -0.00001 0.00006 0.00005 -3.14141 D108 -0.00110 -0.00000 0.00003 -0.00005 -0.00002 -0.00112 D109 0.00082 -0.00000 0.00004 -0.00008 -0.00004 0.00078 D110 3.14101 -0.00000 0.00006 -0.00008 -0.00002 3.14099 D111 -3.13953 0.00000 0.00001 0.00003 0.00003 -3.13950 D112 0.00066 0.00000 0.00003 0.00002 0.00005 0.00071 Item Value Threshold Converged? Maximum Force 0.000279 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.009231 0.000006 NO RMS Displacement 0.002001 0.000004 NO Predicted change in Energy=-2.222411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596491 5.323934 7.271560 2 9 0 -1.125190 7.955248 3.835950 3 9 0 3.876024 9.617923 3.836921 4 8 0 3.103688 5.633246 4.900256 5 1 0 3.265631 5.387456 3.967537 6 7 0 5.294385 7.416250 0.959859 7 7 0 4.391324 6.019509 2.476938 8 7 0 4.965133 7.075307 3.093099 9 7 0 2.042147 7.547337 8.474905 10 7 0 -0.350363 9.387746 15.468935 11 6 0 4.611340 6.270972 1.198798 12 6 0 5.494725 7.897003 2.174310 13 6 0 4.930386 7.183183 4.543277 14 6 0 3.525236 6.937360 5.057168 15 6 0 2.411153 8.013935 4.912790 16 6 0 1.051433 7.524893 4.573865 17 6 0 0.105971 8.384341 4.150410 18 6 0 0.341060 9.815626 4.270993 19 6 0 1.629983 10.188861 4.208724 20 6 0 2.656136 9.354042 4.350290 21 6 0 3.052915 7.590744 6.288403 22 6 0 2.269628 6.930457 7.353070 23 6 0 0.967555 5.540270 8.851786 24 6 0 1.304577 6.772080 9.342356 25 6 0 0.948603 7.317864 10.665731 26 6 0 0.334248 6.520758 11.640482 27 6 0 -0.003524 7.048655 12.876392 28 6 0 0.276463 8.391738 13.154827 29 6 0 0.894951 9.196920 12.192629 30 6 0 1.227133 8.658709 10.958255 31 6 0 -0.070757 8.943921 14.436770 32 1 0 4.266880 5.605191 0.420876 33 1 0 5.999563 8.816110 2.434294 34 1 0 0.821366 6.472342 4.683261 35 1 0 -0.480266 10.451441 4.595879 36 1 0 3.677383 8.384259 6.686795 37 1 0 0.389223 4.758152 9.321323 38 1 0 0.123670 5.475723 11.440314 39 1 0 -0.478089 6.428605 13.628472 40 1 0 1.110085 10.235963 12.415587 41 1 0 1.705974 9.272539 10.204662 42 1 0 5.304574 8.166449 4.818055 43 1 0 5.576152 6.412938 4.974194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112218 0.000000 3 F 5.952425 5.270354 0.000000 4 O 2.826729 4.940430 4.195812 0.000000 5 H 3.702247 5.088239 4.276271 0.978061 0.000000 6 N 7.608533 7.055024 3.890578 4.848194 4.156678 7 N 5.593149 6.002159 3.881194 2.771222 1.971943 8 N 5.645759 6.198238 2.864319 2.968221 2.549861 9 N 2.567133 5.631902 5.400123 4.191507 5.145713 10 N 9.354238 11.746435 12.378170 11.735575 12.702751 11 C 6.845774 6.534456 4.324634 4.047282 3.202725 12 C 6.913673 6.825519 2.888950 4.274627 3.805568 13 C 4.692035 6.145437 2.745647 2.422099 2.515457 14 C 3.350631 4.914664 2.966054 1.379506 1.912300 15 C 3.669275 3.697127 2.424071 2.479404 2.919252 16 C 3.524041 2.338250 3.591960 2.810091 3.136709 17 C 4.618367 1.341180 3.979108 4.137282 4.358694 18 C 5.545701 2.408352 3.566998 5.051771 5.315439 19 C 5.748878 3.566366 2.347107 4.837732 5.078090 20 C 5.089050 4.064430 1.349559 3.787755 4.031350 21 C 2.868135 4.858390 3.285837 2.400277 3.207202 22 C 1.743753 4.994509 4.708109 2.897363 3.851585 23 C 1.714490 5.947294 7.087688 4.492916 5.400036 24 C 2.543726 6.133854 6.709768 4.926053 5.886561 25 C 3.989475 7.166085 7.777706 6.381460 7.345808 26 C 4.702460 8.068361 9.112200 7.340854 8.291651 27 C 6.078557 9.154760 10.166812 8.676226 9.634036 28 C 6.765110 9.433802 10.063982 9.150979 10.117664 29 C 6.301516 8.686588 8.881549 8.411718 9.369326 30 C 4.984864 7.533625 7.658337 7.026681 7.982901 31 C 8.199041 10.698911 11.330850 10.582192 11.549233 32 H 7.358121 6.801464 5.284331 4.628028 3.691708 33 H 7.414949 7.312169 2.668273 4.959605 4.645523 34 H 2.935805 2.589599 4.465636 2.441345 2.768334 35 H 6.145203 2.687825 4.499782 6.012685 6.330127 36 H 3.746685 5.601434 3.111779 3.330003 4.067521 37 H 2.445227 6.527188 8.115037 5.261173 6.110055 38 H 4.423884 8.095310 9.436608 7.188719 8.106917 39 H 6.777501 9.931912 11.180543 9.468025 10.413122 40 H 7.129210 9.154686 9.034705 9.035467 9.976169 41 H 4.920016 7.093041 6.736210 6.582916 7.511866 42 H 5.277258 6.507765 2.260566 3.356751 3.550137 43 H 4.722449 6.970101 3.802072 2.593543 2.720933 6 7 8 9 10 6 N 0.000000 7 N 2.251207 0.000000 8 N 2.185260 1.350415 0.000000 9 N 8.189637 6.620309 6.142515 0.000000 10 N 15.692778 14.234486 13.666133 7.617589 0.000000 11 C 1.354734 1.321091 2.088181 7.821226 15.426262 12 C 1.321421 2.198650 1.341576 7.193056 14.599124 13 C 3.609391 2.431971 1.454600 4.892057 12.333548 14 C 4.488560 2.872306 2.439242 3.775255 11.376710 15 C 4.929089 3.719165 3.273395 3.611446 10.997523 16 C 5.574539 4.221155 4.208543 4.024939 11.141715 17 C 6.167371 5.172735 5.142269 4.811508 11.372073 18 C 6.423087 5.833847 5.502620 5.070671 11.227424 19 C 5.627641 5.292218 4.697027 5.034662 11.461060 20 C 4.712793 4.199932 3.479171 4.544624 11.518005 21 C 5.783426 4.334441 3.759284 2.409217 9.954581 22 C 7.089309 5.395191 5.043222 1.300308 8.875240 23 C 9.193654 7.251934 7.176311 2.307619 7.767022 24 C 9.305901 7.564941 7.248782 1.377500 6.864073 25 C 10.634823 8.977437 8.575319 2.459312 5.389109 26 C 11.810190 10.034025 9.737062 3.740544 4.831704 27 C 13.046330 11.336775 10.972743 4.879195 3.508977 28 C 13.223024 11.686609 11.178326 5.072703 2.596159 29 C 12.194299 10.803481 10.191618 4.225950 3.510185 30 C 10.865274 9.429221 8.851016 2.840145 4.833862 31 C 14.585804 13.095798 12.551127 6.477550 1.157810 32 H 2.150861 2.101080 3.128829 8.578389 16.188599 33 H 2.151939 3.226333 2.129428 7.332114 14.510348 34 H 5.895981 4.221080 4.479173 4.125831 11.234023 35 H 7.468576 6.918404 6.580957 5.462896 10.925734 36 H 6.029057 4.881049 4.035629 2.563546 9.713687 37 H 10.051874 8.028289 8.068391 3.350841 7.731317 38 H 11.846598 9.942368 9.781331 4.094605 5.635460 39 H 13.956743 12.175190 11.876068 5.844862 3.487138 40 H 12.517702 11.283694 10.571656 4.860702 3.489314 41 H 10.089048 8.804034 8.125532 2.466048 5.652820 42 H 3.930469 3.305178 2.069127 4.939562 12.120690 43 H 4.147399 2.791933 2.085809 5.102061 12.414211 11 12 13 14 15 11 C 0.000000 12 C 2.091882 0.000000 13 C 3.481301 2.537720 0.000000 14 C 4.063338 3.620866 1.516232 0.000000 15 C 4.655371 4.125695 2.678288 1.555969 0.000000 16 C 5.063232 5.063514 3.894095 2.588141 1.484207 17 C 5.785904 5.760308 4.987194 3.821954 2.456071 18 C 6.343362 5.885359 5.297717 4.363652 2.818382 19 C 5.770441 4.932310 4.476459 3.857992 2.415830 20 C 4.822866 3.862051 3.149934 2.663712 1.473875 21 C 5.484027 4.793953 2.595470 1.471712 1.575837 22 C 6.617673 6.176975 3.877943 2.616823 2.673747 23 C 8.507603 8.404650 6.080003 4.784633 4.870183 24 C 8.803597 8.378763 6.028819 4.829232 4.731572 25 C 10.204628 9.649189 7.304599 6.183833 5.976612 26 C 11.286482 10.868900 8.481368 7.327755 7.197566 27 C 12.580459 12.061716 9.685162 8.579323 8.377433 28 C 12.893231 12.167446 9.862980 8.845440 8.522371 29 C 11.968167 11.100199 8.879890 7.933398 7.529567 30 C 10.601940 9.795418 7.552695 6.562556 6.193971 31 C 14.293725 13.506982 11.224653 10.243749 9.885897 32 H 1.080315 3.136007 4.463686 4.880565 5.424303 33 H 3.151402 1.080374 2.873569 4.065890 4.434311 34 H 5.152274 5.492247 4.172402 2.768928 2.226346 35 H 7.412215 6.934672 6.321347 5.348420 3.795019 36 H 5.954524 4.889035 2.758127 2.184570 2.210785 37 H 9.278486 9.327289 7.023721 5.724206 5.841531 38 H 11.209828 10.980421 8.578406 7.379131 7.367745 39 H 13.432197 13.001097 10.600083 9.473790 9.317946 40 H 12.401463 11.383301 9.267546 8.417842 7.932348 41 H 9.927544 8.985170 6.842040 5.937968 5.485004 42 H 4.143963 2.664235 1.087350 2.175748 2.898987 43 H 3.899312 3.169926 1.093609 2.118528 3.547419 16 17 18 19 20 16 C 0.000000 17 C 1.346055 0.000000 18 C 2.417399 1.455467 0.000000 19 C 2.750413 2.362690 1.343318 0.000000 20 C 2.443530 2.735619 2.361975 1.330396 0.000000 21 C 2.636268 3.726297 4.046505 3.619394 2.650082 22 C 3.092141 4.129433 4.641420 4.573101 3.878123 23 C 4.716606 5.561834 6.297208 6.603501 6.136743 24 C 4.834182 5.567077 5.992517 6.175311 5.780481 25 C 6.096250 6.655584 6.892067 7.099284 6.851750 26 C 7.173544 7.721802 8.072520 8.388381 8.158772 27 C 8.382821 8.828295 9.045870 9.362570 9.224045 28 C 8.659382 9.006033 8.997451 9.224664 9.171081 29 C 7.801649 8.121580 7.965043 8.078797 8.039200 30 C 6.486667 6.905000 6.844198 6.932519 6.796377 31 C 10.027455 10.303085 10.211390 10.442956 10.456635 32 H 5.592108 6.240695 6.925549 6.504695 5.664687 33 H 5.543373 6.153528 6.032508 4.911851 3.890876 34 H 1.082941 2.109848 3.402676 3.832956 3.432410 35 H 3.303222 2.194315 1.088296 2.161478 3.331909 36 H 3.478303 4.380437 4.360729 3.686363 2.728127 37 H 5.534595 6.322010 7.147461 7.561134 7.139486 38 H 7.225508 7.848762 8.383387 8.762337 8.468954 39 H 9.248092 9.695343 9.985256 10.359303 10.220871 40 H 8.297346 8.529354 8.191611 8.223449 8.259362 41 H 5.931995 6.324782 6.112803 6.066027 5.931536 42 H 4.308182 5.245827 5.258853 4.238403 2.939967 43 H 4.676514 5.872643 6.283229 5.515051 4.191163 21 22 23 24 25 21 C 0.000000 22 C 1.477510 0.000000 23 C 3.888972 2.423667 0.000000 24 C 3.612967 2.216679 1.368064 0.000000 25 C 4.864524 3.587326 2.539802 1.475099 0.000000 26 C 6.097604 4.721806 3.023121 2.507207 1.401054 27 C 7.282670 5.973966 4.406322 3.778496 2.421991 28 C 7.449701 6.306221 5.208131 4.267931 2.792951 29 C 6.488182 5.517963 4.953543 3.764531 2.421806 30 C 5.126553 4.131708 3.772168 2.485255 1.400362 31 C 8.830873 7.727241 6.622310 5.706268 4.231300 32 H 6.312211 7.334894 9.053728 9.472575 10.904185 33 H 5.003839 6.454647 8.788426 8.598969 9.773100 34 H 2.967678 3.071679 4.273959 4.693666 6.043264 35 H 4.850938 5.249891 6.657967 6.265174 6.978830 36 H 1.085514 2.130549 4.485379 3.909135 4.941191 37 H 4.931271 3.482650 1.080112 2.212289 2.944905 38 H 6.292534 4.840139 2.723378 2.734321 2.161938 39 H 8.227708 6.868950 5.069099 4.654746 3.406475 40 H 6.950838 6.156296 5.896653 4.634766 3.406372 41 H 4.469873 3.732912 4.037991 2.675254 2.146381 42 H 2.750150 4.143052 6.479007 6.197866 7.340973 43 H 3.079139 4.106091 6.085756 6.120145 7.390987 26 27 28 29 30 26 C 0.000000 27 C 1.385726 0.000000 28 C 2.407725 1.399925 0.000000 29 C 2.789461 2.426897 1.398810 0.000000 30 C 2.415266 2.790348 2.408313 1.386974 0.000000 31 C 3.722227 2.455878 1.438349 2.456170 3.723699 32 H 11.924069 13.246125 13.632379 12.761058 11.384217 33 H 11.050717 12.173675 12.159925 11.019400 9.770301 34 H 6.974422 8.254694 8.703357 7.988701 6.657356 35 H 8.108029 8.965106 8.835757 7.821487 6.827073 36 H 6.260049 7.324208 7.307650 6.222263 4.931979 37 H 2.913469 4.247254 5.283125 5.310633 4.312306 38 H 1.084670 2.133685 3.386154 3.874036 3.403147 39 H 2.149532 1.084112 2.155824 3.407411 3.874430 40 H 3.873688 3.407551 2.154662 1.084253 2.150639 41 H 3.393452 3.873783 3.394523 2.148370 1.083504 42 H 8.599881 9.714019 9.738296 8.653958 7.387144 43 H 8.481072 9.694413 9.946109 9.042677 7.730876 31 32 33 34 35 31 C 0.000000 32 H 15.046844 0.000000 33 H 13.450820 4.167258 0.000000 34 H 10.101264 5.549004 6.112677 0.000000 35 H 9.964108 7.965689 7.023884 4.187494 0.000000 36 H 8.626929 6.879859 4.864440 3.978241 5.092270 37 H 6.625711 9.745340 9.765966 4.963548 7.449790 38 H 4.587478 11.773316 11.260226 6.865697 8.483442 39 H 2.673215 14.058213 13.151798 9.039209 9.887919 40 H 2.673751 13.239429 11.204873 8.604479 7.982698 41 H 4.601685 10.757794 8.889423 6.253759 6.134158 42 H 11.046190 5.193461 2.566591 4.794510 6.223739 43 H 11.306361 4.806179 3.522159 4.764049 7.289227 36 37 38 39 40 36 H 0.000000 37 H 5.558901 0.000000 38 H 6.609418 2.252898 0.000000 39 H 8.323426 4.700445 2.461328 0.000000 40 H 6.545142 6.332498 4.958231 4.299926 0.000000 41 H 4.129271 4.784748 4.294920 4.957880 2.484242 42 H 2.487444 7.487094 8.828141 10.680952 8.921833 43 H 3.228689 6.967071 8.509914 10.561752 9.483438 41 42 43 41 H 0.000000 42 H 6.571825 0.000000 43 H 7.107277 1.781273 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263200 0.0637111 0.0617857 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.2639998702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.001609 0.000159 -0.000030 Rot= 1.000000 -0.000006 0.000026 -0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2477 1671. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2493 1721. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21939801 A.U. after 9 cycles NFock= 9 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 -0.000044604 -0.000041338 0.000025913 2 9 0.000113910 0.000047315 0.000017680 3 9 0.000085872 0.000023345 0.000014693 4 8 0.000019337 -0.000156969 -0.000162231 5 1 -0.000031514 0.000041390 0.000108818 6 7 0.000016862 0.000114765 0.000019874 7 7 -0.000066026 -0.000087869 -0.000006624 8 7 -0.000037255 0.000101489 0.000017627 9 7 0.000030014 0.000045068 -0.000079046 10 7 -0.000016498 0.000038328 0.000060551 11 6 0.000028781 -0.000058735 0.000074708 12 6 0.000043426 0.000016542 -0.000150415 13 6 0.000138926 -0.000056908 -0.000022812 14 6 0.000004840 0.000195274 0.000062287 15 6 -0.000061858 -0.000081505 0.000074016 16 6 0.000136531 0.000057937 0.000038807 17 6 -0.000246805 -0.000072253 -0.000114885 18 6 -0.000011645 0.000011832 0.000080991 19 6 0.000090155 -0.000016499 -0.000137715 20 6 -0.000146700 0.000016429 0.000069055 21 6 0.000038769 -0.000001831 -0.000117026 22 6 0.000014326 0.000112187 0.000030110 23 6 -0.000011290 -0.000081971 -0.000009967 24 6 -0.000045670 -0.000060248 0.000044969 25 6 -0.000014592 -0.000061601 -0.000029159 26 6 -0.000031077 -0.000068678 0.000050944 27 6 -0.000025951 -0.000088622 0.000005168 28 6 -0.000010731 0.000061173 0.000054749 29 6 0.000046465 0.000037095 -0.000084443 30 6 0.000019076 0.000163174 0.000074516 31 6 0.000039141 -0.000101759 -0.000144406 32 1 -0.000003716 0.000012227 0.000036079 33 1 -0.000008723 -0.000031702 0.000014504 34 1 0.000000857 0.000014327 0.000035187 35 1 -0.000011436 -0.000022965 0.000024877 36 1 0.000005498 -0.000036528 -0.000014437 37 1 0.000009046 0.000029604 0.000017733 38 1 0.000002082 0.000027712 0.000014089 39 1 0.000005325 -0.000009052 -0.000017451 40 1 0.000002577 -0.000004790 -0.000009512 41 1 -0.000015256 -0.000011113 0.000033032 42 1 0.000019074 -0.000042652 0.000009194 43 1 -0.000069538 0.000028377 -0.000010044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246805 RMS 0.000067807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130555 RMS 0.000036614 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= -2.44D-06 DEPred=-2.22D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D-01 3.2937D-02 Trust test= 1.10D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00302 0.00984 0.01061 0.01103 0.01148 Eigenvalues --- 0.01442 0.01572 0.01578 0.01629 0.01719 Eigenvalues --- 0.01779 0.01792 0.01851 0.01917 0.02062 Eigenvalues --- 0.02091 0.02100 0.02131 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02322 0.02334 0.02382 0.02491 0.02507 Eigenvalues --- 0.02536 0.02583 0.02670 0.02747 0.02928 Eigenvalues --- 0.03480 0.04695 0.05709 0.05768 0.06570 Eigenvalues --- 0.06997 0.09143 0.09230 0.11188 0.12717 Eigenvalues --- 0.13725 0.15586 0.15795 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16196 Eigenvalues --- 0.16367 0.17924 0.18007 0.20558 0.21145 Eigenvalues --- 0.21956 0.22321 0.23015 0.23151 0.23321 Eigenvalues --- 0.23781 0.24245 0.24490 0.24503 0.24662 Eigenvalues --- 0.24952 0.24998 0.25263 0.25728 0.26309 Eigenvalues --- 0.29006 0.30123 0.30419 0.31395 0.32804 Eigenvalues --- 0.33185 0.33440 0.34007 0.34434 0.34944 Eigenvalues --- 0.35033 0.35133 0.35161 0.35249 0.35290 Eigenvalues --- 0.35394 0.35437 0.35544 0.35607 0.35693 Eigenvalues --- 0.35915 0.35946 0.36764 0.39507 0.41288 Eigenvalues --- 0.42037 0.42492 0.43669 0.45726 0.46266 Eigenvalues --- 0.46689 0.47754 0.47954 0.48340 0.49171 Eigenvalues --- 0.49802 0.51451 0.52160 0.53131 0.54423 Eigenvalues --- 0.54865 0.56598 0.57847 0.58748 0.60511 Eigenvalues --- 0.63106 0.65099 1.30070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.72090759D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81940 -0.41559 -0.23377 -0.19696 -0.08172 RFO-DIIS coefs: 0.02721 0.07995 0.00148 Iteration 1 RMS(Cart)= 0.00323080 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 0.00009 -0.00014 0.00027 0.00013 3.29535 R2 3.23992 -0.00001 0.00019 -0.00015 0.00004 3.23996 R3 2.53446 -0.00012 -0.00059 0.00021 -0.00038 2.53408 R4 2.55030 0.00008 0.00061 -0.00024 0.00037 2.55067 R5 1.84827 -0.00012 0.00107 -0.00080 0.00027 1.84854 R6 2.60689 0.00012 -0.00003 0.00014 0.00011 2.60700 R7 2.56008 0.00009 -0.00034 0.00030 -0.00005 2.56003 R8 2.49712 -0.00007 -0.00045 0.00015 -0.00030 2.49682 R9 2.55191 0.00003 0.00060 -0.00039 0.00021 2.55212 R10 2.49650 -0.00005 -0.00000 -0.00004 -0.00004 2.49646 R11 2.53521 0.00007 0.00033 -0.00008 0.00024 2.53545 R12 2.74880 -0.00001 -0.00030 0.00019 -0.00010 2.74869 R13 2.45723 -0.00001 -0.00029 0.00016 -0.00013 2.45710 R14 2.60310 0.00011 0.00008 0.00010 0.00018 2.60328 R15 2.18794 0.00007 -0.00011 0.00011 -0.00000 2.18794 R16 2.04150 -0.00003 0.00013 -0.00016 -0.00003 2.04147 R17 2.04161 -0.00003 0.00013 -0.00014 -0.00002 2.04159 R18 2.86526 0.00006 0.00031 -0.00001 0.00030 2.86556 R19 2.05479 -0.00003 0.00004 -0.00010 -0.00005 2.05474 R20 2.06662 -0.00006 0.00014 -0.00023 -0.00008 2.06654 R21 2.94036 0.00002 0.00010 0.00021 0.00031 2.94066 R22 2.78113 -0.00002 -0.00030 -0.00002 -0.00031 2.78082 R23 2.80474 -0.00007 -0.00035 -0.00010 -0.00046 2.80429 R24 2.78522 -0.00000 -0.00008 -0.00018 -0.00026 2.78496 R25 2.97790 -0.00008 0.00053 -0.00024 0.00029 2.97819 R26 2.54368 0.00006 0.00024 -0.00002 0.00022 2.54390 R27 2.04646 -0.00001 0.00008 -0.00008 -0.00001 2.04646 R28 2.75043 0.00001 -0.00048 0.00009 -0.00039 2.75005 R29 2.53850 0.00007 0.00015 0.00021 0.00036 2.53886 R30 2.05658 0.00000 0.00023 -0.00011 0.00012 2.05670 R31 2.51408 -0.00003 0.00006 0.00012 0.00018 2.51427 R32 2.79209 0.00005 -0.00006 0.00014 0.00008 2.79217 R33 2.05132 -0.00003 0.00011 -0.00013 -0.00002 2.05130 R34 2.58527 0.00001 -0.00006 0.00007 0.00000 2.58527 R35 2.04112 -0.00002 0.00014 -0.00013 0.00001 2.04113 R36 2.78753 0.00001 -0.00013 0.00010 -0.00003 2.78751 R37 2.64761 0.00005 -0.00013 0.00018 0.00004 2.64765 R38 2.64630 0.00013 0.00014 0.00014 0.00027 2.64657 R39 2.61864 -0.00005 -0.00023 0.00005 -0.00018 2.61847 R40 2.04973 -0.00003 0.00019 -0.00019 0.00001 2.04973 R41 2.64548 0.00007 0.00009 0.00006 0.00015 2.64562 R42 2.04867 -0.00001 0.00014 -0.00011 0.00003 2.04871 R43 2.64337 0.00005 0.00002 0.00006 0.00009 2.64346 R44 2.71809 -0.00010 0.00001 -0.00021 -0.00020 2.71789 R45 2.62100 -0.00010 -0.00021 -0.00003 -0.00024 2.62076 R46 2.04894 -0.00000 0.00017 -0.00011 0.00006 2.04900 R47 2.04753 -0.00003 0.00005 -0.00011 -0.00006 2.04747 A1 1.55307 0.00004 0.00015 -0.00001 0.00013 1.55320 A2 1.87072 -0.00001 -0.00062 0.00016 -0.00046 1.87026 A3 1.79457 -0.00002 0.00117 -0.00094 0.00023 1.79479 A4 1.79452 -0.00005 0.00062 -0.00064 -0.00002 1.79449 A5 1.91146 0.00003 -0.00041 0.00035 -0.00006 1.91140 A6 2.09754 -0.00012 -0.00008 -0.00024 -0.00032 2.09721 A7 2.27415 0.00009 0.00050 -0.00011 0.00039 2.27454 A8 1.94977 -0.00000 0.00022 -0.00015 0.00007 1.94984 A9 1.99931 0.00005 -0.00095 0.00090 -0.00005 1.99927 A10 2.15887 -0.00001 0.00044 -0.00032 0.00012 2.15898 A11 2.12500 -0.00005 0.00051 -0.00058 -0.00007 2.12493 A12 1.92489 -0.00001 -0.00043 0.00033 -0.00009 1.92480 A13 2.21619 0.00002 0.00004 0.00002 0.00006 2.21625 A14 2.14208 -0.00002 0.00037 -0.00035 0.00003 2.14211 A15 1.92624 -0.00009 -0.00047 0.00000 -0.00047 1.92578 A16 1.88681 0.00003 0.00006 0.00013 0.00019 1.88700 A17 1.90339 0.00004 0.00011 0.00011 0.00022 1.90361 A18 1.96046 0.00005 0.00019 0.00017 0.00036 1.96082 A19 1.87496 -0.00002 -0.00015 -0.00026 -0.00041 1.87455 A20 1.91146 -0.00001 0.00027 -0.00016 0.00011 1.91158 A21 1.98003 -0.00007 -0.00062 0.00008 -0.00054 1.97949 A22 2.00947 -0.00003 -0.00017 -0.00001 -0.00018 2.00929 A23 2.00071 0.00001 0.00031 -0.00002 0.00028 2.00099 A24 2.11756 0.00009 0.00021 -0.00011 0.00010 2.11766 A25 2.10480 0.00006 0.00050 0.00010 0.00061 2.10541 A26 2.03662 0.00000 -0.00074 0.00016 -0.00058 2.03604 A27 2.14779 -0.00000 0.00018 -0.00020 -0.00002 2.14777 A28 1.94413 -0.00000 0.00056 -0.00013 0.00043 1.94456 A29 2.07596 -0.00001 -0.00024 0.00017 -0.00007 2.07589 A30 2.10556 0.00001 0.00000 0.00008 0.00008 2.10564 A31 2.10011 0.00006 -0.00008 0.00021 0.00014 2.10024 A32 2.08497 -0.00004 0.00020 -0.00021 -0.00002 2.08495 A33 2.09802 -0.00002 -0.00013 0.00000 -0.00013 2.09789 A34 2.11094 0.00005 0.00038 -0.00015 0.00023 2.11117 A35 2.07410 0.00003 -0.00013 0.00011 -0.00002 2.07407 A36 2.08102 -0.00007 -0.00025 -0.00004 -0.00029 2.08072 A37 2.00906 0.00001 0.00120 -0.00028 0.00093 2.00999 A38 2.06844 -0.00003 -0.00064 0.00007 -0.00057 2.06787 A39 2.18419 0.00002 -0.00030 0.00010 -0.00020 2.18399 A40 2.16615 -0.00001 -0.00113 0.00005 -0.00108 2.16507 A41 2.06373 -0.00002 -0.00027 -0.00016 -0.00043 2.06330 A42 2.13416 0.00001 -0.00034 0.00003 -0.00031 2.13384 A43 2.07482 0.00001 0.00075 0.00014 0.00089 2.07571 A44 2.18288 0.00000 -0.00017 0.00035 0.00018 2.18306 A45 2.03415 -0.00001 0.00035 -0.00041 -0.00006 2.03409 A46 2.13310 -0.00006 -0.00033 -0.00019 -0.00053 2.13258 A47 1.93729 0.00003 -0.00002 0.00001 -0.00000 1.93729 A48 1.94679 0.00001 0.00007 0.00007 0.00014 1.94693 A49 1.99311 -0.00003 -0.00014 0.00002 -0.00012 1.99299 A50 2.19283 -0.00000 -0.00014 0.00006 -0.00008 2.19275 A51 2.09718 0.00003 0.00028 -0.00008 0.00020 2.09738 A52 1.93237 -0.00002 -0.00019 0.00005 -0.00013 1.93224 A53 2.10101 0.00004 0.00054 -0.00015 0.00039 2.10140 A54 2.24979 -0.00002 -0.00035 0.00010 -0.00026 2.24954 A55 1.99637 0.00002 -0.00003 0.00009 0.00006 1.99643 A56 2.07823 0.00001 -0.00006 0.00006 0.00000 2.07823 A57 2.20856 -0.00003 0.00009 -0.00015 -0.00006 2.20850 A58 2.11704 -0.00004 0.00014 -0.00021 -0.00006 2.11698 A59 2.08711 0.00002 -0.00012 0.00011 -0.00001 2.08711 A60 2.07903 0.00002 -0.00003 0.00010 0.00007 2.07910 A61 2.10674 -0.00002 0.00003 -0.00007 -0.00004 2.10671 A62 2.10004 0.00002 -0.00022 0.00020 -0.00002 2.10002 A63 2.07636 -0.00000 0.00019 -0.00014 0.00006 2.07642 A64 2.08762 -0.00002 0.00022 -0.00021 0.00001 2.08763 A65 2.10313 -0.00000 0.00016 -0.00013 0.00003 2.10316 A66 2.09242 0.00003 -0.00038 0.00034 -0.00004 2.09239 A67 2.09887 0.00005 -0.00042 0.00042 -0.00000 2.09886 A68 2.09128 -0.00004 0.00015 -0.00019 -0.00004 2.09124 A69 2.09304 -0.00002 0.00027 -0.00023 0.00004 2.09308 A70 2.08830 -0.00003 0.00036 -0.00031 0.00005 2.08835 A71 2.09197 0.00002 -0.00043 0.00035 -0.00007 2.09190 A72 2.10291 0.00000 0.00007 -0.00004 0.00002 2.10293 A73 2.10578 -0.00001 -0.00016 0.00007 -0.00009 2.10569 A74 2.07723 0.00002 -0.00023 0.00022 -0.00001 2.07721 A75 2.10018 -0.00001 0.00039 -0.00029 0.00010 2.10028 A76 3.14099 0.00003 -0.00044 0.00041 -0.00003 3.14096 A77 3.14177 -0.00001 0.00010 -0.00047 -0.00036 3.14141 D1 0.01003 -0.00001 -0.00006 -0.00039 -0.00046 0.00958 D2 3.13944 -0.00001 -0.00019 -0.00039 -0.00058 3.13887 D3 -0.01133 0.00001 0.00012 0.00034 0.00046 -0.01086 D4 3.12610 0.00000 -0.00004 0.00014 0.00010 3.12619 D5 -0.88733 -0.00001 -0.00263 0.00055 -0.00208 -0.88941 D6 1.66163 0.00001 -0.00341 0.00046 -0.00295 1.65868 D7 2.88226 -0.00003 -0.00307 0.00028 -0.00279 2.87947 D8 -0.00753 0.00002 -0.00025 0.00090 0.00065 -0.00688 D9 3.13428 -0.00000 0.00024 -0.00028 -0.00004 3.13423 D10 0.00656 -0.00002 -0.00002 -0.00053 -0.00055 0.00601 D11 -3.12796 -0.00002 0.00125 -0.00129 -0.00004 -3.12800 D12 -0.00083 0.00000 -0.00040 0.00049 0.00009 -0.00075 D13 3.13318 0.00002 0.00043 0.00055 0.00098 3.13417 D14 0.00529 -0.00002 0.00041 -0.00087 -0.00046 0.00482 D15 -3.13651 0.00001 -0.00008 0.00029 0.00021 -3.13631 D16 -0.00384 0.00001 0.00028 0.00004 0.00031 -0.00352 D17 3.13104 0.00001 -0.00093 0.00075 -0.00017 3.13087 D18 -3.13684 -0.00000 -0.00066 -0.00004 -0.00070 -3.13754 D19 -0.00196 -0.00001 -0.00187 0.00068 -0.00119 -0.00315 D20 -0.84012 0.00002 0.00121 0.00009 0.00130 -0.83882 D21 -2.99052 -0.00001 0.00124 -0.00021 0.00103 -2.98949 D22 1.21568 -0.00003 0.00082 -0.00015 0.00067 1.21634 D23 2.29211 0.00004 0.00223 0.00018 0.00241 2.29451 D24 0.14171 0.00001 0.00226 -0.00012 0.00214 0.14384 D25 -1.93528 -0.00002 0.00184 -0.00007 0.00177 -1.93351 D26 -0.00573 0.00001 -0.00002 0.00033 0.00031 -0.00542 D27 -3.13587 0.00001 0.00010 0.00032 0.00043 -3.13545 D28 -0.00338 -0.00000 0.00012 -0.00006 0.00006 -0.00332 D29 -3.13764 -0.00000 -0.00009 0.00002 -0.00007 -3.13771 D30 1.19622 -0.00002 0.00153 -0.00010 0.00143 1.19765 D31 -1.31189 0.00001 0.00254 -0.00005 0.00249 -1.30940 D32 -2.61469 -0.00002 0.00190 0.00013 0.00203 -2.61266 D33 -2.98005 -0.00000 0.00141 0.00018 0.00159 -2.97846 D34 0.79503 0.00003 0.00241 0.00023 0.00265 0.79768 D35 -0.50777 -0.00000 0.00177 0.00041 0.00218 -0.50558 D36 -0.87699 -0.00000 0.00176 -0.00009 0.00167 -0.87532 D37 2.89809 0.00003 0.00276 -0.00003 0.00273 2.90082 D38 1.59529 -0.00000 0.00212 0.00015 0.00227 1.59755 D39 -0.04068 0.00002 0.00048 -0.00020 0.00028 -0.04040 D40 -2.56296 0.00003 0.00032 0.00013 0.00044 -2.56251 D41 2.45757 -0.00002 -0.00069 -0.00022 -0.00092 2.45665 D42 -0.06471 -0.00001 -0.00085 0.00010 -0.00075 -0.06546 D43 0.07323 -0.00001 -0.00014 -0.00023 -0.00037 0.07286 D44 2.66437 -0.00001 0.00043 -0.00022 0.00021 2.66458 D45 -2.39170 0.00002 -0.00018 -0.00050 -0.00068 -2.39238 D46 0.19944 0.00002 0.00039 -0.00049 -0.00010 0.19934 D47 -2.89093 0.00002 0.00189 0.00051 0.00239 -2.88853 D48 0.26563 0.00002 0.00265 0.00018 0.00283 0.26846 D49 -0.29911 0.00001 0.00196 0.00018 0.00214 -0.29697 D50 2.85745 0.00001 0.00273 -0.00015 0.00258 2.86002 D51 2.27282 0.00001 0.00250 0.00039 0.00289 2.27571 D52 -0.85381 0.00001 0.00327 0.00006 0.00333 -0.85048 D53 0.09838 -0.00003 -0.00319 -0.00057 -0.00376 0.09462 D54 3.08848 -0.00002 -0.00218 -0.00051 -0.00270 3.08578 D55 -2.45245 -0.00002 -0.00294 -0.00035 -0.00329 -2.45574 D56 0.53765 -0.00002 -0.00193 -0.00030 -0.00223 0.53541 D57 1.26980 -0.00002 -0.00341 -0.00060 -0.00401 1.26579 D58 -2.02329 -0.00001 -0.00240 -0.00055 -0.00295 -2.02624 D59 -0.19457 -0.00002 -0.00078 -0.00044 -0.00122 -0.19579 D60 -2.55030 -0.00001 -0.00049 -0.00034 -0.00084 -2.55113 D61 2.32376 -0.00003 -0.00002 -0.00027 -0.00029 2.32347 D62 -0.03197 -0.00002 0.00027 -0.00017 0.00010 -0.03187 D63 3.13712 -0.00000 -0.00058 0.00023 -0.00035 3.13678 D64 -0.20459 -0.00001 -0.00060 -0.00026 -0.00086 -0.20545 D65 -0.01954 -0.00000 -0.00135 0.00056 -0.00079 -0.02033 D66 2.92193 -0.00001 -0.00137 0.00006 -0.00130 2.92063 D67 -2.82645 0.00001 -0.00036 -0.00016 -0.00051 -2.82696 D68 0.52493 0.00000 -0.00162 0.00035 -0.00127 0.52366 D69 0.51102 0.00001 -0.00040 0.00036 -0.00004 0.51098 D70 -2.42080 0.00000 -0.00166 0.00086 -0.00079 -2.42159 D71 -0.27437 -0.00004 0.00024 -0.00054 -0.00029 -0.27466 D72 2.64153 -0.00004 0.00158 -0.00109 0.00049 2.64202 D73 2.72379 0.00003 0.00202 0.00053 0.00255 2.72634 D74 -0.25990 0.00003 0.00096 0.00049 0.00145 -0.25845 D75 -0.13568 0.00000 0.00262 -0.00015 0.00248 -0.13321 D76 2.99306 0.00000 0.00249 -0.00014 0.00235 2.99541 D77 1.18103 0.00001 0.00232 0.00009 0.00242 1.18345 D78 -1.97341 0.00001 0.00219 0.00010 0.00229 -1.97112 D79 -2.75014 0.00000 0.00200 -0.00002 0.00197 -2.74816 D80 0.37860 0.00001 0.00186 -0.00002 0.00184 0.38045 D81 0.01087 -0.00001 -0.00017 -0.00024 -0.00040 0.01047 D82 -3.13869 -0.00001 0.00006 -0.00032 -0.00026 -3.13895 D83 -3.12610 -0.00000 0.00001 -0.00001 0.00000 -3.12610 D84 0.00752 0.00000 0.00024 -0.00009 0.00014 0.00767 D85 -3.01324 0.00000 0.00026 -0.00002 0.00024 -3.01300 D86 0.12919 0.00000 0.00042 -0.00015 0.00027 0.12946 D87 0.13666 -0.00000 0.00002 0.00007 0.00009 0.13675 D88 -3.00410 -0.00000 0.00018 -0.00006 0.00012 -3.00397 D89 -3.13355 0.00000 0.00008 -0.00001 0.00007 -3.13348 D90 0.01751 -0.00000 0.00007 -0.00006 0.00001 0.01751 D91 0.00721 0.00000 -0.00008 0.00012 0.00003 0.00725 D92 -3.12492 -0.00000 -0.00009 0.00006 -0.00003 -3.12494 D93 3.13506 -0.00000 -0.00010 0.00004 -0.00006 3.13500 D94 -0.00517 -0.00000 -0.00013 0.00006 -0.00007 -0.00524 D95 -0.00572 -0.00000 0.00006 -0.00009 -0.00002 -0.00574 D96 3.13724 -0.00000 0.00003 -0.00007 -0.00004 3.13721 D97 -0.00373 -0.00000 0.00007 -0.00008 -0.00000 -0.00374 D98 -3.14074 -0.00000 0.00003 -0.00005 -0.00003 -3.14076 D99 3.12852 0.00000 0.00008 -0.00002 0.00006 3.12858 D100 -0.00848 0.00000 0.00003 -0.00000 0.00003 -0.00845 D101 -0.00131 -0.00000 -0.00004 0.00001 -0.00004 -0.00134 D102 -3.14031 0.00000 -0.00007 0.00006 -0.00001 -3.14032 D103 3.13572 -0.00000 0.00000 -0.00002 -0.00001 3.13571 D104 -0.00328 0.00000 -0.00003 0.00004 0.00001 -0.00326 D105 0.00277 0.00000 0.00002 0.00002 0.00005 0.00282 D106 -3.14012 0.00000 -0.00005 0.00005 0.00001 -3.14011 D107 -3.14141 -0.00000 0.00005 -0.00003 0.00002 -3.14139 D108 -0.00112 -0.00000 -0.00002 -0.00000 -0.00002 -0.00114 D109 0.00078 -0.00000 -0.00003 0.00002 -0.00002 0.00077 D110 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D111 -3.13950 0.00000 0.00004 -0.00001 0.00002 -3.13947 D112 0.00071 0.00000 0.00007 -0.00003 0.00004 0.00075 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.018829 0.000006 NO RMS Displacement 0.003231 0.000004 NO Predicted change in Energy=-1.233840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.599952 5.322258 7.273506 2 9 0 -1.122900 7.954278 3.835985 3 9 0 3.879403 9.618040 3.842349 4 8 0 3.104295 5.632515 4.900194 5 1 0 3.263523 5.388527 3.966384 6 7 0 5.290566 7.419070 0.958840 7 7 0 4.385337 6.022966 2.475104 8 7 0 4.963327 7.076202 3.091985 9 7 0 2.043104 7.546820 8.475450 10 7 0 -0.355203 9.389651 15.466776 11 6 0 4.604631 6.275400 1.197055 12 6 0 5.494383 7.897469 2.173469 13 6 0 4.931502 7.181276 4.542380 14 6 0 3.526605 6.936353 5.057859 15 6 0 2.412761 8.013539 4.914433 16 6 0 1.053211 7.524445 4.575960 17 6 0 0.108031 8.383382 4.150470 18 6 0 0.343322 9.814553 4.269539 19 6 0 1.632237 10.188646 4.208175 20 6 0 2.657971 9.353587 4.352259 21 6 0 3.055404 7.589384 6.289513 22 6 0 2.271827 6.929425 7.354229 23 6 0 0.970424 5.538805 8.853491 24 6 0 1.305874 6.771393 9.343188 25 6 0 0.948741 7.317766 10.665991 26 6 0 0.334998 6.520585 11.641098 27 6 0 -0.003941 7.048986 12.876368 28 6 0 0.274219 8.392719 13.153889 29 6 0 0.892135 9.197961 12.191306 30 6 0 1.225510 8.659330 10.957579 31 6 0 -0.074252 8.945366 14.435176 32 1 0 4.256916 5.611815 0.418726 33 1 0 6.002340 8.814710 2.433929 34 1 0 0.822602 6.472256 4.687646 35 1 0 -0.478771 10.450590 4.592251 36 1 0 3.680532 8.382418 6.687793 37 1 0 0.392657 4.756619 9.323626 38 1 0 0.125818 5.475139 11.441590 39 1 0 -0.478053 6.428940 13.628762 40 1 0 1.105822 10.237472 12.413625 41 1 0 1.703895 9.273117 10.203703 42 1 0 5.307863 8.163284 4.818574 43 1 0 5.576380 6.408944 4.970773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.114490 0.000000 3 F 5.951679 5.271735 0.000000 4 O 2.826998 4.938857 4.195741 0.000000 5 H 3.702555 5.083384 4.275918 0.978204 0.000000 6 N 7.608696 7.049607 3.891204 4.848281 4.156600 7 N 5.592317 5.993549 3.879418 2.770303 1.971013 8 N 5.645682 6.194087 2.863368 2.968140 2.549932 9 N 2.567048 5.631540 5.396997 4.192034 5.145807 10 N 9.353930 11.744146 12.373818 11.736135 12.702881 11 C 6.845424 6.525887 4.323977 4.046918 3.202234 12 C 6.914382 6.823168 2.890274 4.275227 3.806057 13 C 4.691931 6.144291 2.744955 2.421854 2.515526 14 C 3.350580 4.913965 2.965363 1.379565 1.912144 15 C 3.669997 3.696953 2.423805 2.479455 2.917752 16 C 3.524955 2.338328 3.592867 2.809176 3.133562 17 C 4.620570 1.340979 3.980272 4.136055 4.354328 18 C 5.548302 2.407987 3.567208 5.050756 5.311232 19 C 5.751437 3.566751 2.347163 4.837786 5.075500 20 C 5.089666 4.064430 1.349756 3.787587 4.029552 21 C 2.868177 4.859133 3.283754 2.400403 3.206870 22 C 1.743823 4.995252 4.705981 2.897804 3.851664 23 C 1.714513 5.949108 7.086175 4.493412 5.400435 24 C 2.543632 6.134122 6.707138 4.926618 5.886827 25 C 3.989372 7.165601 7.774455 6.382077 7.346081 26 C 4.702336 8.068503 9.109200 7.341489 8.292108 27 C 6.078333 9.154242 10.163361 8.676801 9.634379 28 C 6.764925 9.432259 10.059998 9.151587 10.117873 29 C 6.301337 8.684383 8.877236 8.412275 9.369344 30 C 4.984843 7.531881 7.654331 7.027330 7.983011 31 C 8.198744 10.696951 11.326600 10.582723 11.549348 32 H 7.357398 6.790230 5.283328 4.627366 3.690876 33 H 7.416181 7.312671 2.671301 4.960594 4.646317 34 H 2.934866 2.589729 4.467048 2.440586 2.766366 35 H 6.148984 2.686710 4.499908 6.012241 6.326212 36 H 3.746526 5.602595 3.108515 3.330094 4.067351 37 H 2.445506 6.529636 8.113890 5.261836 6.110746 38 H 4.423729 8.096336 9.434061 7.189295 8.107491 39 H 6.777325 9.931816 11.177284 9.468654 10.413616 40 H 7.129118 9.151835 9.030129 9.036104 9.976163 41 H 4.919975 7.090694 6.731912 6.583488 7.511766 42 H 5.276999 6.508754 2.260493 3.356660 3.550327 43 H 4.721805 6.968225 3.801496 2.592109 2.720176 6 7 8 9 10 6 N 0.000000 7 N 2.251134 0.000000 8 N 2.185165 1.350526 0.000000 9 N 8.189124 6.619089 6.142547 0.000000 10 N 15.691975 14.233440 13.666539 7.617515 0.000000 11 C 1.354708 1.321069 2.088230 7.820037 15.424768 12 C 1.321261 2.198802 1.341704 7.193695 14.599872 13 C 3.609325 2.431791 1.454545 4.893415 12.335664 14 C 4.488488 2.870944 2.438932 3.775364 11.376847 15 C 4.927663 3.715341 3.271896 3.610446 10.995784 16 C 5.572238 4.215578 4.206200 4.023234 11.138783 17 C 6.162391 5.164664 5.138386 4.811424 11.370398 18 C 6.416719 5.825290 5.498149 5.071643 11.227048 19 C 5.622464 5.285450 4.693543 5.035643 11.460559 20 C 4.710435 4.195299 3.476987 4.543476 11.515772 21 C 5.782822 4.332678 3.758686 2.409333 9.954665 22 C 7.088972 5.393927 5.043059 1.300242 8.875101 23 C 9.193723 7.251197 7.176477 2.307744 7.766714 24 C 9.305619 7.563981 7.248960 1.377594 6.863875 25 C 10.634401 8.976487 8.575595 2.459383 5.388925 26 C 11.809977 10.033360 9.737427 3.740603 4.831535 27 C 13.045928 11.335994 10.973088 4.879171 3.508891 28 C 13.222365 11.685609 11.178680 5.072700 2.596053 29 C 12.193397 10.802204 10.191865 4.225941 3.510171 30 C 10.864516 9.428006 8.851280 2.840264 4.833723 31 C 14.585008 13.094719 12.551453 6.477457 1.157809 32 H 2.150890 2.101007 3.128859 8.576480 16.186028 33 H 2.151817 3.226488 2.129553 7.333695 14.512203 34 H 5.896028 4.217852 4.478447 4.122108 11.228894 35 H 7.461704 6.909827 6.576756 5.465434 10.926855 36 H 6.028361 4.879601 4.035046 2.564199 9.714537 37 H 10.052253 8.027912 8.068757 3.350911 7.730627 38 H 11.846583 9.941906 9.781657 4.094610 5.635326 39 H 13.956512 12.174623 11.876500 5.844870 3.487005 40 H 12.516691 11.282352 10.571989 4.860795 3.489287 41 H 10.088071 8.802548 8.125692 2.466175 5.652734 42 H 3.930865 3.305127 2.069194 4.940791 12.122644 43 H 4.147005 2.792119 2.085884 5.105053 12.419113 11 12 13 14 15 11 C 0.000000 12 C 2.091926 0.000000 13 C 3.481186 2.538012 0.000000 14 C 4.062611 3.621546 1.516391 0.000000 15 C 4.652346 4.125863 2.678645 1.556133 0.000000 16 C 5.058627 5.063114 3.893589 2.587617 1.483966 17 C 5.778033 5.758248 4.986434 3.821505 2.456054 18 C 6.334392 5.882358 5.297168 4.363345 2.818176 19 C 5.763286 4.930080 4.476731 3.858498 2.416425 20 C 4.818717 3.861688 3.150242 2.663722 1.473736 21 C 5.482681 4.794304 2.595914 1.471547 1.575990 22 C 6.616685 6.177560 3.878633 2.616836 2.673531 23 C 8.507118 8.405486 6.080586 4.784770 4.870403 24 C 8.802687 8.379530 6.030004 4.829379 4.730962 25 C 10.203569 9.649966 7.306136 6.184012 5.975607 26 C 11.285740 10.869731 8.482698 7.327909 7.196807 27 C 12.579496 12.062484 9.686664 8.579424 8.376349 28 C 12.891912 12.168196 9.864885 8.845604 8.520902 29 C 11.966518 11.100856 8.881980 7.933559 7.527818 30 C 10.600444 9.796136 7.554720 6.562803 6.192433 31 C 14.292254 13.507673 11.226620 10.243846 9.884234 32 H 1.080299 3.136027 4.463496 4.879479 5.420384 33 H 3.151435 1.080365 2.874086 4.067247 4.436198 34 H 5.150410 5.493437 4.172154 2.768407 2.226115 35 H 7.402739 6.931630 6.321547 5.348803 3.795257 36 H 5.953292 4.889207 2.758707 2.184372 2.210909 37 H 9.278393 9.328305 7.024271 5.724477 5.842031 38 H 11.209402 10.981222 8.579313 7.379195 7.367317 39 H 13.431478 13.001934 10.601492 9.473918 9.317043 40 H 12.399642 11.384018 9.269987 8.418127 7.930438 41 H 9.925739 8.985814 6.844255 5.938219 5.483193 42 H 4.144158 2.664963 1.087322 2.176119 2.900556 43 H 3.899113 3.169754 1.093565 2.118330 3.547730 16 17 18 19 20 16 C 0.000000 17 C 1.346172 0.000000 18 C 2.417113 1.455263 0.000000 19 C 2.751092 2.363369 1.343507 0.000000 20 C 2.443575 2.735728 2.361553 1.330494 0.000000 21 C 2.636145 3.727324 4.048094 3.621262 2.650155 22 C 3.091578 4.130385 4.643103 4.574850 3.877821 23 C 4.716661 5.563610 6.299834 6.605905 6.136894 24 C 4.832949 5.567555 5.994102 6.176771 5.779730 25 C 6.094433 6.655400 6.893119 7.100177 6.850493 26 C 7.172150 7.722114 8.074044 8.389628 8.157775 27 C 8.380954 8.828049 9.046904 9.363339 9.222657 28 C 8.656881 9.004958 8.997671 9.224715 9.169201 29 C 7.798724 8.119939 7.964658 8.078341 8.036981 30 C 6.484035 6.903741 6.844171 6.932438 6.794424 31 C 10.024686 10.301662 10.211270 10.442672 10.454516 32 H 5.586097 6.230629 6.914332 6.495864 5.659520 33 H 5.544995 6.154302 6.032714 4.912581 3.892966 34 H 1.082938 2.109876 3.402275 3.833662 3.432657 35 H 3.302962 2.193822 1.088358 2.161593 3.331691 36 H 3.478329 4.381868 4.363019 3.688696 2.728281 37 H 5.535117 6.324237 7.150450 7.563816 7.139906 38 H 7.224721 7.849754 8.385472 8.764060 8.468340 39 H 9.246519 9.695430 9.986596 10.360317 10.219673 40 H 8.294111 8.527190 8.190629 8.222463 8.256879 41 H 5.928974 6.322977 6.112170 6.065450 5.929261 42 H 4.309181 5.247195 5.260683 4.240861 2.942141 43 H 4.675391 5.871469 6.282897 5.515793 4.191729 21 22 23 24 25 21 C 0.000000 22 C 1.477551 0.000000 23 C 3.889216 2.423894 0.000000 24 C 3.613156 2.216754 1.368065 0.000000 25 C 4.864706 3.587358 2.539750 1.475085 0.000000 26 C 6.097737 4.721833 3.022980 2.507168 1.401075 27 C 7.282738 5.973896 4.406083 3.778363 2.421902 28 C 7.449832 6.306166 5.207970 4.267839 2.792873 29 C 6.488329 5.517891 4.953439 3.764464 2.421760 30 C 5.126806 4.131765 3.772258 2.485362 1.400507 31 C 8.830926 7.727090 6.622025 5.706071 4.231117 32 H 6.310353 7.333340 9.052714 9.470971 10.902327 33 H 5.005136 6.456034 8.789910 8.600570 9.774792 34 H 2.966371 3.069189 4.271703 4.690108 6.039156 35 H 4.853616 5.252896 6.662129 6.268401 6.981597 36 H 1.085502 2.130675 4.485652 3.909672 4.941885 37 H 4.931593 3.482943 1.080118 2.212162 2.944597 38 H 6.292567 4.840127 2.723173 2.734245 2.161950 39 H 8.227789 6.868922 5.068889 4.654654 3.406429 40 H 6.951114 6.156316 5.896640 4.634793 3.406403 41 H 4.470169 3.732953 4.038086 2.675356 2.146478 42 H 2.750744 4.143605 6.479338 6.198823 7.342284 43 H 3.080233 4.107534 6.086664 6.122631 7.394357 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407720 1.400004 0.000000 29 C 2.789529 2.427006 1.398857 0.000000 30 C 2.415459 2.790432 2.408280 1.386847 0.000000 31 C 3.722086 2.455827 1.438244 2.456148 3.723557 32 H 11.922623 13.244365 13.630102 12.758363 11.381748 33 H 11.052318 12.175292 12.161702 11.021229 9.772147 34 H 6.970695 8.250512 8.698631 7.983684 6.652645 35 H 8.111314 8.967885 8.837617 7.822666 6.828660 36 H 6.260532 7.324742 7.308453 6.223257 4.933041 37 H 2.913002 4.246671 5.282629 5.310235 4.312146 38 H 1.084673 2.133639 3.386187 3.874108 3.403331 39 H 2.149478 1.084129 2.155886 3.407517 3.874530 40 H 3.873786 3.407661 2.154685 1.084284 2.150564 41 H 3.393585 3.873836 3.394506 2.148294 1.083474 42 H 8.600853 9.715192 9.740004 8.656002 7.389117 43 H 8.483972 9.697838 9.950461 9.047478 7.735383 31 32 33 34 35 31 C 0.000000 32 H 15.044349 0.000000 33 H 13.452583 4.167263 0.000000 34 H 10.096284 5.546039 6.115228 0.000000 35 H 9.965566 7.953539 7.024191 4.186862 0.000000 36 H 8.627703 6.878201 4.865493 3.977068 5.095923 37 H 6.625070 9.744798 9.767526 4.961912 7.454301 38 H 4.587380 11.772349 11.261626 6.862617 8.487290 39 H 2.673155 14.056766 13.153390 9.035327 9.891016 40 H 2.673720 13.236453 11.206894 8.599292 7.983123 41 H 4.601586 10.754944 8.891353 6.248871 6.135053 42 H 11.047979 5.193568 2.567720 4.795235 6.226405 43 H 11.310968 4.805989 3.522034 4.762623 7.289927 36 37 38 39 40 36 H 0.000000 37 H 5.559151 0.000000 38 H 6.609603 2.252388 0.000000 39 H 8.323879 4.699893 2.461324 0.000000 40 H 6.546412 6.332176 4.958334 4.300016 0.000000 41 H 4.130625 4.784625 4.295035 4.957950 2.484236 42 H 2.488012 7.487329 8.828593 10.681956 8.924360 43 H 3.230634 6.967675 8.511880 10.564911 9.488918 41 42 43 41 H 0.000000 42 H 6.574186 0.000000 43 H 7.112185 1.781284 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3265318 0.0637182 0.0617936 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4117950851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.003785 -0.001253 0.000822 Rot= 1.000000 0.000022 0.000031 -0.000092 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1157 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2018 749. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21939918 A.U. after 9 cycles NFock= 9 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 -0.000017938 -0.000090620 0.000014125 2 9 -0.000004817 -0.000025154 -0.000000541 3 9 -0.000019061 -0.000008191 0.000051578 4 8 0.000021417 -0.000123238 -0.000218435 5 1 -0.000037162 0.000041841 0.000213168 6 7 0.000090341 0.000066580 -0.000157140 7 7 0.000048519 -0.000015647 0.000000156 8 7 -0.000002241 0.000031264 -0.000077219 9 7 0.000017763 0.000050029 0.000015354 10 7 -0.000006266 0.000038434 0.000072462 11 6 -0.000067425 -0.000025668 0.000095901 12 6 -0.000063711 -0.000013029 0.000056662 13 6 0.000027616 -0.000011394 0.000013321 14 6 0.000078033 0.000112705 0.000006658 15 6 -0.000066365 -0.000048932 0.000132967 16 6 0.000024410 0.000069281 0.000010111 17 6 -0.000016977 -0.000033319 -0.000057047 18 6 -0.000053805 0.000071594 0.000052065 19 6 0.000056178 -0.000053324 -0.000105307 20 6 0.000003983 0.000055010 -0.000002610 21 6 -0.000020641 -0.000005016 -0.000089934 22 6 -0.000012233 0.000036186 0.000020932 23 6 -0.000004959 -0.000007798 -0.000038261 24 6 0.000001912 -0.000022538 0.000016806 25 6 0.000004519 0.000024440 -0.000014122 26 6 -0.000000847 -0.000067684 -0.000039293 27 6 -0.000038615 0.000000924 0.000100209 28 6 0.000014923 -0.000018341 -0.000023158 29 6 0.000011897 0.000085159 0.000029751 30 6 0.000004377 -0.000012011 -0.000011160 31 6 0.000002504 -0.000070655 -0.000102152 32 1 0.000002905 0.000010355 0.000018912 33 1 -0.000001557 -0.000027590 0.000021167 34 1 0.000005912 0.000009568 0.000005524 35 1 0.000019584 -0.000020099 0.000026642 36 1 0.000002779 -0.000014772 -0.000020053 37 1 0.000013608 0.000018471 -0.000014850 38 1 0.000003961 0.000030782 0.000017721 39 1 0.000010968 -0.000001019 -0.000023720 40 1 0.000000227 -0.000024042 -0.000013185 41 1 -0.000007239 -0.000000457 0.000018144 42 1 0.000008762 -0.000027405 0.000008798 43 1 -0.000035240 0.000015319 -0.000010949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218435 RMS 0.000052457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220463 RMS 0.000026486 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= -1.17D-06 DEPred=-1.23D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7400D-02 Trust test= 9.50D-01 RLast= 1.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.00904 0.01051 0.01103 0.01144 Eigenvalues --- 0.01442 0.01550 0.01589 0.01612 0.01711 Eigenvalues --- 0.01787 0.01808 0.01849 0.01913 0.02060 Eigenvalues --- 0.02091 0.02100 0.02145 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02331 0.02354 0.02382 0.02499 0.02519 Eigenvalues --- 0.02526 0.02596 0.02628 0.02850 0.02935 Eigenvalues --- 0.03485 0.04717 0.05720 0.05814 0.06850 Eigenvalues --- 0.07272 0.09160 0.09315 0.11376 0.12684 Eigenvalues --- 0.13575 0.15668 0.15822 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16018 0.16104 Eigenvalues --- 0.16456 0.17885 0.18049 0.20468 0.21122 Eigenvalues --- 0.22015 0.22402 0.23017 0.23099 0.23316 Eigenvalues --- 0.23896 0.24181 0.24387 0.24595 0.24632 Eigenvalues --- 0.24996 0.25010 0.25124 0.25801 0.26374 Eigenvalues --- 0.29463 0.30072 0.30271 0.31414 0.33198 Eigenvalues --- 0.33365 0.33690 0.34228 0.34368 0.35009 Eigenvalues --- 0.35034 0.35136 0.35229 0.35284 0.35378 Eigenvalues --- 0.35402 0.35438 0.35543 0.35610 0.35687 Eigenvalues --- 0.35916 0.35959 0.36777 0.39786 0.41857 Eigenvalues --- 0.42491 0.43137 0.44575 0.45802 0.46118 Eigenvalues --- 0.46615 0.47782 0.47898 0.48372 0.49254 Eigenvalues --- 0.50015 0.51478 0.52014 0.54078 0.54701 Eigenvalues --- 0.55130 0.56765 0.57788 0.59589 0.61132 Eigenvalues --- 0.63638 0.65993 1.29992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.98637871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09006 0.42224 -0.40284 -0.13490 -0.06471 RFO-DIIS coefs: 0.04333 0.01207 0.03596 -0.00121 Iteration 1 RMS(Cart)= 0.00094658 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29535 0.00007 0.00002 0.00014 0.00017 3.29551 R2 3.23996 -0.00003 0.00007 -0.00010 -0.00003 3.23993 R3 2.53408 0.00001 -0.00039 0.00024 -0.00016 2.53393 R4 2.55067 -0.00004 0.00035 -0.00024 0.00011 2.55078 R5 1.84854 -0.00022 0.00043 -0.00053 -0.00011 1.84843 R6 2.60700 0.00008 0.00013 0.00004 0.00016 2.60716 R7 2.56003 0.00009 -0.00010 0.00018 0.00008 2.56010 R8 2.49682 0.00006 -0.00023 0.00019 -0.00005 2.49678 R9 2.55212 -0.00005 0.00040 -0.00032 0.00008 2.55221 R10 2.49646 -0.00003 -0.00005 -0.00000 -0.00006 2.49640 R11 2.53545 -0.00003 0.00020 -0.00014 0.00005 2.53551 R12 2.74869 0.00004 -0.00010 0.00009 -0.00001 2.74869 R13 2.45710 0.00003 -0.00016 0.00012 -0.00003 2.45707 R14 2.60328 0.00002 0.00020 -0.00009 0.00011 2.60338 R15 2.18794 0.00008 -0.00003 0.00006 0.00003 2.18797 R16 2.04147 -0.00002 0.00004 -0.00007 -0.00003 2.04144 R17 2.04159 -0.00002 0.00003 -0.00006 -0.00003 2.04156 R18 2.86556 0.00002 0.00029 -0.00015 0.00014 2.86570 R19 2.05474 -0.00002 0.00001 -0.00005 -0.00004 2.05470 R20 2.06654 -0.00003 -0.00002 -0.00006 -0.00008 2.06646 R21 2.94066 0.00003 -0.00028 0.00033 0.00005 2.94071 R22 2.78082 -0.00001 -0.00013 0.00004 -0.00008 2.78074 R23 2.80429 -0.00004 -0.00011 -0.00004 -0.00015 2.80414 R24 2.78496 0.00001 0.00007 -0.00005 0.00002 2.78498 R25 2.97819 -0.00005 -0.00002 -0.00012 -0.00014 2.97805 R26 2.54390 -0.00000 0.00015 -0.00008 0.00007 2.54396 R27 2.04646 -0.00001 0.00003 -0.00004 -0.00001 2.04645 R28 2.75005 0.00004 -0.00005 0.00004 -0.00001 2.75003 R29 2.53886 0.00004 -0.00005 0.00012 0.00007 2.53893 R30 2.05670 -0.00002 0.00010 -0.00009 0.00001 2.05671 R31 2.51427 -0.00003 -0.00014 0.00010 -0.00004 2.51423 R32 2.79217 0.00002 -0.00000 0.00006 0.00006 2.79223 R33 2.05130 -0.00002 0.00001 -0.00004 -0.00003 2.05127 R34 2.58527 0.00002 -0.00004 0.00004 0.00001 2.58528 R35 2.04113 -0.00003 0.00006 -0.00009 -0.00003 2.04110 R36 2.78751 0.00001 -0.00006 0.00006 -0.00000 2.78751 R37 2.64765 0.00003 -0.00001 0.00005 0.00005 2.64770 R38 2.64657 0.00001 0.00022 -0.00009 0.00013 2.64670 R39 2.61847 0.00004 -0.00019 0.00015 -0.00004 2.61843 R40 2.04973 -0.00004 0.00006 -0.00010 -0.00004 2.04969 R41 2.64562 -0.00000 0.00013 -0.00007 0.00006 2.64568 R42 2.04871 -0.00002 0.00006 -0.00008 -0.00002 2.04869 R43 2.64346 0.00002 0.00007 -0.00001 0.00005 2.64351 R44 2.71789 -0.00004 -0.00012 -0.00000 -0.00012 2.71776 R45 2.62076 0.00001 -0.00022 0.00013 -0.00009 2.62067 R46 2.04900 -0.00002 0.00009 -0.00009 -0.00001 2.04899 R47 2.04747 -0.00001 -0.00002 -0.00002 -0.00004 2.04743 A1 1.55320 -0.00003 0.00020 -0.00019 0.00002 1.55322 A2 1.87026 0.00003 -0.00036 0.00031 -0.00004 1.87021 A3 1.79479 -0.00010 0.00069 -0.00065 0.00003 1.79483 A4 1.79449 -0.00001 0.00037 -0.00034 0.00003 1.79452 A5 1.91140 0.00002 -0.00022 0.00018 -0.00004 1.91137 A6 2.09721 -0.00002 -0.00018 -0.00001 -0.00018 2.09703 A7 2.27454 0.00001 0.00040 -0.00018 0.00023 2.27477 A8 1.94984 -0.00003 0.00012 -0.00013 -0.00002 1.94982 A9 1.99927 0.00005 -0.00057 0.00054 -0.00003 1.99924 A10 2.15898 -0.00002 0.00032 -0.00025 0.00007 2.15906 A11 2.12493 -0.00003 0.00024 -0.00029 -0.00004 2.12489 A12 1.92480 0.00004 -0.00027 0.00027 0.00000 1.92480 A13 2.21625 0.00001 0.00014 -0.00003 0.00010 2.21636 A14 2.14211 -0.00005 0.00013 -0.00024 -0.00010 2.14201 A15 1.92578 0.00002 -0.00014 0.00002 -0.00012 1.92565 A16 1.88700 -0.00000 0.00006 0.00009 0.00015 1.88715 A17 1.90361 -0.00000 0.00008 -0.00005 0.00003 1.90363 A18 1.96082 0.00000 0.00017 0.00001 0.00018 1.96100 A19 1.87455 -0.00002 -0.00026 0.00000 -0.00025 1.87430 A20 1.91158 0.00000 0.00009 -0.00008 0.00001 1.91159 A21 1.97949 -0.00002 -0.00027 0.00003 -0.00024 1.97925 A22 2.00929 -0.00000 -0.00011 0.00003 -0.00008 2.00921 A23 2.00099 -0.00001 -0.00003 0.00005 0.00003 2.00102 A24 2.11766 0.00003 0.00022 -0.00000 0.00021 2.11787 A25 2.10541 0.00003 0.00030 -0.00004 0.00025 2.10566 A26 2.03604 0.00003 -0.00028 0.00007 -0.00021 2.03583 A27 2.14777 -0.00002 -0.00007 -0.00007 -0.00014 2.14763 A28 1.94456 -0.00001 0.00020 -0.00011 0.00009 1.94464 A29 2.07589 0.00001 -0.00008 0.00020 0.00012 2.07601 A30 2.10564 0.00000 0.00009 0.00000 0.00009 2.10573 A31 2.10024 0.00004 0.00013 0.00007 0.00020 2.10044 A32 2.08495 -0.00003 -0.00005 -0.00006 -0.00011 2.08484 A33 2.09789 -0.00002 -0.00009 0.00000 -0.00009 2.09780 A34 2.11117 -0.00002 0.00035 -0.00025 0.00009 2.11126 A35 2.07407 0.00004 0.00000 0.00009 0.00010 2.07417 A36 2.08072 -0.00003 -0.00032 0.00008 -0.00024 2.08049 A37 2.00999 -0.00002 0.00026 -0.00016 0.00010 2.01009 A38 2.06787 0.00001 -0.00023 0.00011 -0.00012 2.06775 A39 2.18399 0.00001 0.00007 -0.00005 0.00002 2.18401 A40 2.16507 0.00001 -0.00005 -0.00004 -0.00009 2.16499 A41 2.06330 -0.00002 -0.00016 -0.00000 -0.00016 2.06313 A42 2.13384 0.00002 0.00012 -0.00010 0.00002 2.13387 A43 2.07571 0.00001 0.00007 0.00012 0.00019 2.07590 A44 2.18306 0.00001 -0.00020 0.00026 0.00006 2.18312 A45 2.03409 -0.00003 0.00009 -0.00018 -0.00010 2.03399 A46 2.13258 -0.00002 -0.00010 -0.00000 -0.00010 2.13248 A47 1.93729 -0.00001 0.00021 -0.00018 0.00004 1.93732 A48 1.94693 0.00001 0.00006 -0.00003 0.00003 1.94696 A49 1.99299 0.00002 -0.00018 0.00015 -0.00003 1.99296 A50 2.19275 -0.00001 -0.00016 0.00009 -0.00007 2.19268 A51 2.09738 -0.00001 0.00034 -0.00025 0.00009 2.09747 A52 1.93224 0.00003 -0.00021 0.00020 -0.00001 1.93223 A53 2.10140 -0.00002 0.00042 -0.00028 0.00014 2.10154 A54 2.24954 -0.00001 -0.00021 0.00008 -0.00013 2.24941 A55 1.99643 0.00000 0.00006 -0.00003 0.00003 1.99646 A56 2.07823 0.00000 0.00001 0.00000 0.00001 2.07824 A57 2.20850 -0.00000 -0.00007 0.00003 -0.00004 2.20846 A58 2.11698 -0.00001 -0.00003 -0.00002 -0.00005 2.11693 A59 2.08711 0.00001 -0.00002 0.00004 0.00002 2.08712 A60 2.07910 0.00000 0.00005 -0.00001 0.00003 2.07914 A61 2.10671 -0.00000 -0.00002 0.00000 -0.00002 2.10668 A62 2.10002 0.00001 -0.00005 0.00009 0.00003 2.10006 A63 2.07642 -0.00001 0.00008 -0.00009 -0.00001 2.07641 A64 2.08763 -0.00002 0.00006 -0.00010 -0.00004 2.08759 A65 2.10316 -0.00000 0.00004 -0.00005 -0.00001 2.10314 A66 2.09239 0.00003 -0.00010 0.00015 0.00005 2.09244 A67 2.09886 0.00004 -0.00009 0.00017 0.00008 2.09894 A68 2.09124 -0.00003 0.00001 -0.00006 -0.00005 2.09118 A69 2.09308 -0.00001 0.00008 -0.00011 -0.00002 2.09306 A70 2.08835 -0.00003 0.00011 -0.00015 -0.00004 2.08831 A71 2.09190 0.00002 -0.00014 0.00017 0.00003 2.09193 A72 2.10293 0.00000 0.00003 -0.00002 0.00001 2.10294 A73 2.10569 0.00001 -0.00010 0.00009 -0.00001 2.10568 A74 2.07721 0.00001 -0.00005 0.00007 0.00002 2.07723 A75 2.10028 -0.00002 0.00015 -0.00016 -0.00001 2.10028 A76 3.14096 0.00003 -0.00007 0.00017 0.00010 3.14106 A77 3.14141 0.00002 0.00004 0.00045 0.00048 3.14189 D1 0.00958 0.00001 0.00011 0.00015 0.00026 0.00984 D2 3.13887 0.00001 -0.00015 0.00025 0.00010 3.13897 D3 -0.01086 -0.00001 -0.00006 -0.00019 -0.00025 -0.01111 D4 3.12619 -0.00000 -0.00002 -0.00012 -0.00014 3.12606 D5 -0.88941 -0.00000 -0.00079 0.00034 -0.00044 -0.88986 D6 1.65868 0.00002 -0.00095 0.00043 -0.00052 1.65816 D7 2.87947 -0.00001 -0.00090 0.00030 -0.00060 2.87887 D8 -0.00688 -0.00002 -0.00019 -0.00016 -0.00036 -0.00724 D9 3.13423 -0.00000 0.00010 -0.00009 0.00001 3.13424 D10 0.00601 0.00001 0.00006 0.00009 0.00015 0.00616 D11 -3.12800 -0.00000 0.00033 -0.00040 -0.00007 -3.12807 D12 -0.00075 -0.00001 -0.00019 -0.00010 -0.00029 -0.00104 D13 3.13417 -0.00000 0.00047 -0.00021 0.00026 3.13442 D14 0.00482 0.00002 0.00024 0.00017 0.00041 0.00523 D15 -3.13631 -0.00000 -0.00004 0.00009 0.00005 -3.13625 D16 -0.00352 -0.00000 0.00009 0.00001 0.00009 -0.00343 D17 3.13087 0.00001 -0.00017 0.00047 0.00030 3.13116 D18 -3.13754 -0.00001 -0.00066 0.00013 -0.00053 -3.13807 D19 -0.00315 0.00001 -0.00092 0.00060 -0.00032 -0.00347 D20 -0.83882 -0.00000 -0.00044 0.00009 -0.00035 -0.83917 D21 -2.98949 -0.00001 -0.00060 0.00001 -0.00060 -2.99009 D22 1.21634 -0.00001 -0.00079 0.00008 -0.00071 1.21563 D23 2.29451 0.00001 0.00037 -0.00004 0.00033 2.29484 D24 0.14384 -0.00001 0.00021 -0.00013 0.00008 0.14393 D25 -1.93351 -0.00001 0.00002 -0.00006 -0.00004 -1.93354 D26 -0.00542 -0.00001 -0.00012 -0.00007 -0.00019 -0.00561 D27 -3.13545 -0.00000 0.00012 -0.00016 -0.00004 -3.13549 D28 -0.00332 -0.00000 0.00007 -0.00008 -0.00001 -0.00333 D29 -3.13771 0.00000 -0.00006 0.00014 0.00009 -3.13762 D30 1.19765 0.00000 0.00057 0.00002 0.00059 1.19824 D31 -1.30940 -0.00000 0.00088 -0.00009 0.00079 -1.30860 D32 -2.61266 0.00000 0.00054 0.00010 0.00064 -2.61202 D33 -2.97846 0.00001 0.00066 0.00016 0.00082 -2.97764 D34 0.79768 0.00001 0.00097 0.00005 0.00102 0.79870 D35 -0.50558 0.00001 0.00063 0.00024 0.00088 -0.50471 D36 -0.87532 0.00000 0.00071 0.00007 0.00077 -0.87455 D37 2.90082 -0.00000 0.00102 -0.00004 0.00098 2.90180 D38 1.59755 0.00000 0.00068 0.00015 0.00083 1.59838 D39 -0.04040 -0.00002 -0.00002 -0.00020 -0.00022 -0.04062 D40 -2.56251 0.00000 0.00019 0.00004 0.00023 -2.56228 D41 2.45665 -0.00002 -0.00038 -0.00009 -0.00048 2.45618 D42 -0.06546 0.00000 -0.00018 0.00014 -0.00003 -0.06549 D43 0.07286 0.00000 -0.00002 0.00003 0.00001 0.07287 D44 2.66458 -0.00001 -0.00009 0.00009 0.00000 2.66458 D45 -2.39238 0.00001 0.00009 -0.00005 0.00004 -2.39234 D46 0.19934 0.00000 0.00002 0.00001 0.00004 0.19938 D47 -2.88853 0.00002 0.00097 0.00025 0.00122 -2.88731 D48 0.26846 0.00002 0.00128 -0.00009 0.00119 0.26965 D49 -0.29697 -0.00000 0.00072 0.00005 0.00076 -0.29621 D50 2.86002 -0.00000 0.00103 -0.00030 0.00074 2.86076 D51 2.27571 0.00001 0.00109 0.00019 0.00128 2.27699 D52 -0.85048 0.00000 0.00140 -0.00015 0.00125 -0.84923 D53 0.09462 -0.00002 -0.00154 -0.00031 -0.00184 0.09278 D54 3.08578 -0.00001 -0.00132 -0.00020 -0.00152 3.08426 D55 -2.45574 -0.00001 -0.00120 -0.00014 -0.00133 -2.45707 D56 0.53541 -0.00001 -0.00098 -0.00003 -0.00101 0.53441 D57 1.26579 -0.00002 -0.00151 -0.00035 -0.00187 1.26392 D58 -2.02624 -0.00002 -0.00130 -0.00024 -0.00154 -2.02778 D59 -0.19579 -0.00000 -0.00006 -0.00041 -0.00047 -0.19626 D60 -2.55113 0.00000 -0.00032 -0.00013 -0.00045 -2.55159 D61 2.32347 -0.00000 0.00038 -0.00028 0.00009 2.32357 D62 -0.03187 0.00000 0.00012 -0.00000 0.00011 -0.03176 D63 3.13678 0.00000 -0.00051 0.00031 -0.00020 3.13658 D64 -0.20545 -0.00000 -0.00033 -0.00014 -0.00047 -0.20592 D65 -0.02033 0.00000 -0.00083 0.00065 -0.00017 -0.02050 D66 2.92063 0.00000 -0.00065 0.00021 -0.00044 2.92018 D67 -2.82696 0.00000 0.00044 -0.00030 0.00015 -2.82681 D68 0.52366 0.00001 -0.00006 0.00021 0.00015 0.52381 D69 0.51098 0.00001 0.00023 0.00018 0.00041 0.51139 D70 -2.42159 0.00002 -0.00027 0.00069 0.00042 -2.42117 D71 -0.27466 -0.00003 -0.00060 -0.00017 -0.00076 -0.27542 D72 2.64202 -0.00004 -0.00010 -0.00069 -0.00079 2.64123 D73 2.72634 0.00003 0.00116 0.00022 0.00138 2.72772 D74 -0.25845 0.00003 0.00096 0.00010 0.00106 -0.25738 D75 -0.13321 -0.00001 0.00082 -0.00003 0.00079 -0.13242 D76 2.99541 -0.00001 0.00055 0.00007 0.00062 2.99602 D77 1.18345 0.00002 0.00056 0.00029 0.00085 1.18430 D78 -1.97112 0.00002 0.00029 0.00039 0.00068 -1.97045 D79 -2.74816 0.00001 0.00088 -0.00005 0.00083 -2.74733 D80 0.38045 0.00000 0.00061 0.00005 0.00066 0.38111 D81 0.01047 0.00001 0.00001 0.00019 0.00020 0.01068 D82 -3.13895 0.00000 0.00015 -0.00005 0.00010 -3.13885 D83 -3.12610 0.00000 -0.00004 0.00012 0.00008 -3.12602 D84 0.00767 -0.00000 0.00010 -0.00013 -0.00003 0.00764 D85 -3.01300 -0.00000 0.00009 -0.00010 -0.00001 -3.01301 D86 0.12946 -0.00000 0.00017 -0.00020 -0.00002 0.12944 D87 0.13675 0.00000 -0.00006 0.00016 0.00010 0.13685 D88 -3.00397 0.00000 0.00003 0.00006 0.00009 -3.00389 D89 -3.13348 -0.00000 0.00006 -0.00004 0.00002 -3.13347 D90 0.01751 -0.00000 0.00000 -0.00001 -0.00001 0.01750 D91 0.00725 0.00000 -0.00003 0.00006 0.00003 0.00727 D92 -3.12494 0.00000 -0.00008 0.00009 0.00000 -3.12494 D93 3.13500 0.00000 -0.00006 0.00005 -0.00001 3.13499 D94 -0.00524 0.00000 -0.00008 0.00007 -0.00001 -0.00525 D95 -0.00574 -0.00000 0.00002 -0.00005 -0.00002 -0.00577 D96 3.13721 -0.00000 0.00001 -0.00003 -0.00002 3.13718 D97 -0.00374 -0.00000 0.00004 -0.00004 -0.00001 -0.00374 D98 -3.14076 -0.00000 -0.00002 -0.00000 -0.00002 -3.14078 D99 3.12858 -0.00000 0.00009 -0.00007 0.00002 3.12860 D100 -0.00845 -0.00000 0.00004 -0.00003 0.00001 -0.00844 D101 -0.00134 -0.00000 -0.00004 0.00002 -0.00002 -0.00136 D102 -3.14032 -0.00000 -0.00003 0.00001 -0.00002 -3.14034 D103 3.13571 -0.00000 0.00001 -0.00002 -0.00001 3.13570 D104 -0.00326 -0.00000 0.00002 -0.00003 -0.00001 -0.00327 D105 0.00282 0.00000 0.00004 -0.00001 0.00002 0.00284 D106 -3.14011 0.00000 -0.00002 0.00003 0.00002 -3.14010 D107 -3.14139 0.00000 0.00003 -0.00001 0.00002 -3.14137 D108 -0.00114 0.00000 -0.00003 0.00004 0.00001 -0.00113 D109 0.00077 0.00000 -0.00003 0.00003 -0.00000 0.00077 D110 3.14099 0.00000 -0.00001 0.00001 -0.00000 3.14098 D111 -3.13947 -0.00000 0.00002 -0.00002 0.00001 -3.13947 D112 0.00075 -0.00000 0.00004 -0.00003 0.00001 0.00075 Item Value Threshold Converged? Maximum Force 0.000220 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.004973 0.000006 NO RMS Displacement 0.000947 0.000004 NO Predicted change in Energy=-4.106180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.601275 5.321762 7.274263 2 9 0 -1.122119 7.953731 3.835346 3 9 0 3.880607 9.618236 3.844444 4 8 0 3.104316 5.632443 4.900225 5 1 0 3.262833 5.388818 3.966259 6 7 0 5.289404 7.419799 0.958399 7 7 0 4.383992 6.023732 2.474571 8 7 0 4.962706 7.076558 3.091571 9 7 0 2.043569 7.546784 8.475766 10 7 0 -0.356307 9.389937 15.466397 11 6 0 4.602709 6.276518 1.196523 12 6 0 5.493919 7.897768 2.173054 13 6 0 4.931795 7.180712 4.542050 14 6 0 3.526928 6.936255 5.058047 15 6 0 2.413146 8.013602 4.915080 16 6 0 1.053699 7.524472 4.576584 17 6 0 0.108600 8.383032 4.150041 18 6 0 0.343882 9.814241 4.268593 19 6 0 1.632812 10.188435 4.207342 20 6 0 2.658500 9.353591 4.352794 21 6 0 3.056097 7.589181 6.289847 22 6 0 2.272571 6.929283 7.354681 23 6 0 0.971238 5.538533 8.854000 24 6 0 1.306369 6.771272 9.343545 25 6 0 0.948831 7.317774 10.666185 26 6 0 0.335113 6.520521 11.641285 27 6 0 -0.004239 7.049004 12.876386 28 6 0 0.273494 8.392897 13.153717 29 6 0 0.891410 9.198227 12.191165 30 6 0 1.225187 8.659525 10.957633 31 6 0 -0.075425 8.945598 14.434784 32 1 0 4.254285 5.613334 0.418189 33 1 0 6.002628 8.814525 2.433680 34 1 0 0.823002 6.472394 4.689081 35 1 0 -0.478348 10.450306 4.590918 36 1 0 3.681516 8.382006 6.688044 37 1 0 0.393520 4.756412 9.324270 38 1 0 0.126266 5.475009 11.441903 39 1 0 -0.478333 6.428931 13.628756 40 1 0 1.104750 10.237827 12.413382 41 1 0 1.703555 9.273323 10.203788 42 1 0 5.309106 8.162167 4.818824 43 1 0 5.576140 6.407524 4.969586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115690 0.000000 3 F 5.951361 5.272374 0.000000 4 O 2.826962 4.938127 4.195694 0.000000 5 H 3.702454 5.081704 4.276033 0.978147 0.000000 6 N 7.608823 7.047661 3.891926 4.848426 4.156813 7 N 5.592255 5.991148 3.879485 2.770284 1.971102 8 N 5.645657 6.192554 2.863194 2.968217 2.550120 9 N 2.567090 5.632111 5.395810 4.192181 5.145782 10 N 9.353782 11.744382 12.372281 11.736212 12.702768 11 C 6.845370 6.523042 4.324350 4.046903 3.202298 12 C 6.914536 6.821898 2.890732 4.275436 3.806330 13 C 4.691806 6.143847 2.744662 2.421798 2.515522 14 C 3.350573 4.913643 2.964952 1.379651 1.912148 15 C 3.670270 3.696958 2.423748 2.479487 2.917485 16 C 3.525513 2.338349 3.593227 2.808835 3.132697 17 C 4.621712 1.340896 3.980848 4.135558 4.352962 18 C 5.549545 2.407978 3.567456 5.050385 5.309995 19 C 5.752521 3.566782 2.347212 4.837611 5.074585 20 C 5.090025 4.064534 1.349815 3.787530 4.029150 21 C 2.868235 4.859523 3.282815 2.400458 3.206774 22 C 1.743911 4.995911 4.705105 2.897922 3.851630 23 C 1.714498 5.949976 7.085482 4.493460 5.400355 24 C 2.543615 6.134820 6.706118 4.926728 5.886777 25 C 3.989346 7.166145 7.773261 6.382222 7.346052 26 C 4.702241 8.069095 9.108079 7.341599 8.292064 27 C 6.078225 9.154703 10.162133 8.676918 9.634331 28 C 6.764824 9.432530 10.058592 9.151710 10.117807 29 C 6.301334 8.684628 8.875779 8.412466 9.369329 30 C 4.984909 7.532261 7.652963 7.027557 7.983034 31 C 8.198571 10.697076 11.325102 10.582796 11.549228 32 H 7.357257 6.786762 5.283758 4.627249 3.690824 33 H 7.416370 7.312158 2.671925 4.960817 4.646584 34 H 2.934762 2.589733 4.467514 2.440183 2.765752 35 H 6.150377 2.686674 4.500006 6.011902 6.324974 36 H 3.746485 5.603232 3.107082 3.330099 4.067257 37 H 2.445572 6.530566 8.113297 5.261941 6.110743 38 H 4.423614 8.097051 9.433069 7.189376 8.107450 39 H 6.777180 9.932288 11.176081 9.468740 10.413550 40 H 7.129149 9.151980 9.028619 9.036336 9.976176 41 H 4.920103 7.091037 6.730511 6.583763 7.511824 42 H 5.276844 6.509326 2.260567 3.356669 3.550431 43 H 4.721225 6.967347 3.801243 2.591423 2.719525 6 7 8 9 10 6 N 0.000000 7 N 2.251122 0.000000 8 N 2.185170 1.350571 0.000000 9 N 8.189162 6.619033 6.142640 0.000000 10 N 15.691956 14.233387 13.666746 7.617450 0.000000 11 C 1.354749 1.321040 2.088270 7.819856 15.424478 12 C 1.321237 2.198831 1.341732 7.193905 14.600160 13 C 3.609377 2.431699 1.454542 4.893871 12.336371 14 C 4.488569 2.870820 2.438887 3.775434 11.376898 15 C 4.927554 3.714821 3.271619 3.610124 10.995202 16 C 5.571662 4.214443 4.205500 4.022929 11.138048 17 C 6.160773 5.162603 5.137079 4.811997 11.370572 18 C 6.414742 5.823140 5.496710 5.072534 11.227694 19 C 5.620644 5.283582 4.692219 5.036515 11.461261 20 C 4.709897 4.194402 3.476338 4.543302 11.515318 21 C 5.782792 4.332466 3.758578 2.409409 9.954712 22 C 7.089027 5.393847 5.043076 1.300223 8.875008 23 C 9.193815 7.251167 7.176554 2.307818 7.766562 24 C 9.305688 7.563953 7.249081 1.377651 6.863761 25 C 10.634476 8.976492 8.575789 2.459438 5.388811 26 C 11.810070 10.033387 9.737628 3.740662 4.831469 27 C 13.046016 11.336026 10.973327 4.879217 3.508857 28 C 13.222406 11.685601 11.178919 5.072701 2.596003 29 C 12.193448 10.802210 10.192131 4.225982 3.510085 30 C 10.864597 9.428032 8.851540 2.840354 4.833588 31 C 14.585006 13.094670 12.551675 6.477400 1.157824 32 H 2.150956 2.100942 3.128875 8.576132 16.185452 33 H 2.151837 3.226481 2.129504 7.334038 14.512714 34 H 5.896127 4.217345 4.478192 4.121053 11.227349 35 H 7.459633 6.907665 6.575355 5.466494 10.927732 36 H 6.028264 4.879373 4.034880 2.564453 9.714908 37 H 10.052418 8.027972 8.068895 3.350939 7.730299 38 H 11.846690 9.941950 9.781828 4.094664 5.635254 39 H 13.956595 12.174655 11.876725 5.844903 3.487029 40 H 12.516758 11.282375 10.572303 4.860855 3.489199 41 H 10.088166 8.802578 8.125975 2.466295 5.652582 42 H 3.931206 3.305187 2.069286 4.941219 12.123330 43 H 4.146870 2.791704 2.085868 5.105905 12.420619 11 12 13 14 15 11 C 0.000000 12 C 2.091966 0.000000 13 C 3.481152 2.538167 0.000000 14 C 4.062503 3.621704 1.516464 0.000000 15 C 4.651808 4.125928 2.678890 1.556158 0.000000 16 C 5.057438 5.062791 3.893455 2.587406 1.483888 17 C 5.775611 5.757223 4.986226 3.821336 2.456154 18 C 6.331722 5.881074 5.297093 4.363235 2.818173 19 C 5.760939 4.928857 4.476797 3.858503 2.416550 20 C 4.817715 3.861384 3.150411 2.663656 1.473749 21 C 5.482430 4.794390 2.596128 1.471504 1.575914 22 C 6.616537 6.177726 3.878863 2.616866 2.673418 23 C 8.507006 8.405692 6.080763 4.784813 4.870334 24 C 8.802534 8.379768 6.030399 4.829451 4.730713 25 C 10.203408 9.650258 7.306697 6.184121 5.975250 26 C 11.285609 10.870027 8.483188 7.327997 7.196482 27 C 12.579344 12.062812 9.687256 8.579526 8.375953 28 C 12.891689 12.168522 9.865594 8.845705 8.520394 29 C 11.966298 11.101208 8.882794 7.933715 7.527312 30 C 10.600267 9.796488 7.555497 6.562986 6.192004 31 C 14.291973 13.507981 11.227344 10.243905 9.883642 32 H 1.080285 3.136062 4.463398 4.879288 5.419696 33 H 3.151478 1.080349 2.874240 4.067468 4.436576 34 H 5.150001 5.493591 4.171991 2.768125 2.225973 35 H 7.399971 6.930331 6.321573 5.348739 3.795174 36 H 5.953023 4.889214 2.758911 2.184258 2.210857 37 H 9.278376 9.328562 7.024443 5.724562 5.842014 38 H 11.209317 10.981485 8.579657 7.379252 7.367069 39 H 13.431331 13.002245 10.602023 9.473993 9.316651 40 H 12.399420 11.384418 9.270927 8.418329 7.929919 41 H 9.925561 8.986195 6.845132 5.938453 5.482778 42 H 4.144362 2.665363 1.087300 2.176292 2.901366 43 H 3.898812 3.169885 1.093521 2.118172 3.547815 16 17 18 19 20 16 C 0.000000 17 C 1.346208 0.000000 18 C 2.416969 1.455256 0.000000 19 C 2.751075 2.363469 1.343546 0.000000 20 C 2.443593 2.735888 2.361513 1.330472 0.000000 21 C 2.636106 3.727829 4.048762 3.621973 2.650170 22 C 3.091557 4.131087 4.644003 4.575708 3.877826 23 C 4.716677 5.564401 6.300890 6.606868 6.136968 24 C 4.832709 5.568206 5.995096 6.177714 5.779639 25 C 6.094010 6.655892 6.894019 7.101069 6.850287 26 C 7.171770 7.722629 8.074977 8.390538 8.157605 27 C 8.380454 8.828446 9.047752 9.364202 9.222414 28 C 8.656216 9.005191 8.998366 9.225471 9.168829 29 C 7.798053 8.120161 7.965325 8.079085 8.036591 30 C 6.483482 6.904095 6.844949 6.933264 6.794116 31 C 10.023903 10.301761 10.211846 10.443337 10.454058 32 H 5.584662 6.227732 6.911185 6.493177 5.658372 33 H 5.545104 6.153994 6.032225 4.912107 3.893172 34 H 1.082934 2.109852 3.402104 3.833645 3.432702 35 H 3.302708 2.193741 1.088364 2.161644 3.331562 36 H 3.478369 4.382601 4.364040 3.689750 2.728357 37 H 5.535207 6.325046 7.151501 7.564765 7.140011 38 H 7.224475 7.850362 8.386458 8.764984 8.468240 39 H 9.246035 9.695826 9.987443 10.361170 10.219434 40 H 8.293389 8.527332 8.191211 8.223161 8.256457 41 H 5.928425 6.323319 6.112924 6.066284 5.928954 42 H 4.309736 5.247982 5.261706 4.242029 2.943193 43 H 4.674879 5.870969 6.282805 5.515989 4.191941 21 22 23 24 25 21 C 0.000000 22 C 1.477583 0.000000 23 C 3.889303 2.423966 0.000000 24 C 3.613253 2.216776 1.368069 0.000000 25 C 4.864830 3.587377 2.539727 1.475084 0.000000 26 C 6.097842 4.721844 3.022899 2.507154 1.401100 27 C 7.282853 5.973895 4.405981 3.778332 2.421893 28 C 7.449936 6.306131 5.207860 4.267775 2.792809 29 C 6.488486 5.517907 4.953424 3.764471 2.421769 30 C 5.126997 4.131830 3.772314 2.485432 1.400575 31 C 8.830985 7.726996 6.621839 5.705941 4.230987 32 H 6.309991 7.333064 9.052453 9.470640 10.901952 33 H 5.005351 6.456293 8.790195 8.600929 9.775238 34 H 2.965869 3.068456 4.270904 4.689031 6.037903 35 H 4.854349 5.253908 6.663384 6.269608 6.982727 36 H 1.085487 2.130713 4.485790 3.909920 4.942243 37 H 4.931695 3.483027 1.080104 2.212086 2.944431 38 H 6.292640 4.840137 2.723097 2.734236 2.161975 39 H 8.227878 6.868904 5.068763 4.654610 3.406415 40 H 6.951314 6.156357 5.896642 4.634820 3.406423 41 H 4.470419 3.733058 4.038178 2.675451 2.146531 42 H 2.751048 4.143804 6.479444 6.199160 7.342794 43 H 3.080587 4.107856 6.086784 6.123298 7.395390 26 27 28 29 30 26 C 0.000000 27 C 1.385614 0.000000 28 C 2.407703 1.400034 0.000000 29 C 2.789614 2.427112 1.398886 0.000000 30 C 2.415564 2.790497 2.408234 1.386798 0.000000 31 C 3.721985 2.455757 1.438179 2.456098 3.723440 32 H 11.922281 13.243974 13.629612 12.757874 11.381327 33 H 11.052745 12.175780 12.162234 11.021810 9.772704 34 H 6.969469 8.249168 8.697146 7.982237 6.651319 35 H 8.112498 8.968981 8.838537 7.823535 6.829641 36 H 6.260842 7.325112 7.308875 6.223765 4.933555 37 H 2.912739 4.246377 5.282337 5.310056 4.312056 38 H 1.084650 2.133596 3.386155 3.874170 3.403423 39 H 2.149447 1.084121 2.155938 3.407619 3.874587 40 H 3.873866 3.407759 2.154728 1.084280 2.150522 41 H 3.393663 3.873878 3.394452 2.148228 1.083452 42 H 8.601254 9.715712 9.740690 8.656839 7.389907 43 H 8.484852 9.698949 9.951872 9.049084 7.736861 31 32 33 34 35 31 C 0.000000 32 H 15.043780 0.000000 33 H 13.453119 4.167317 0.000000 34 H 10.094684 5.545467 6.115631 0.000000 35 H 9.966353 7.950206 7.023711 4.186519 0.000000 36 H 8.628107 6.877840 4.865619 3.976629 5.097085 37 H 6.624691 9.744645 9.767835 4.961252 7.455549 38 H 4.587265 11.772084 11.261976 6.861547 8.488530 39 H 2.673131 14.056385 13.153846 9.034000 9.892117 40 H 2.673712 13.235942 11.207562 8.597831 7.983877 41 H 4.601467 10.754520 8.891969 6.247606 6.135985 42 H 11.048693 5.193726 2.568163 4.795549 6.227532 43 H 11.312470 4.805544 3.522267 4.761849 7.290014 36 37 38 39 40 36 H 0.000000 37 H 5.559275 0.000000 38 H 6.609812 2.252149 0.000000 39 H 8.324202 4.699579 2.461266 0.000000 40 H 6.547006 6.332011 4.958391 4.300114 0.000000 41 H 4.131251 4.784582 4.295109 4.957985 2.484178 42 H 2.488244 7.487402 8.828806 10.682390 8.925372 43 H 3.231296 6.967711 8.512439 10.565905 9.490767 41 42 43 41 H 0.000000 42 H 6.575143 0.000000 43 H 7.113832 1.781238 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3265854 0.0637180 0.0617937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4216041635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.001515 -0.000518 0.000307 Rot= 1.000000 0.000009 0.000009 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2129 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2543 895. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21939962 A.U. after 7 cycles NFock= 7 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 -0.000028595 -0.000063647 -0.000009674 2 9 -0.000050713 -0.000048695 -0.000006735 3 9 -0.000048201 -0.000017512 0.000052214 4 8 0.000024081 -0.000059165 -0.000154677 5 1 -0.000024576 0.000028380 0.000166128 6 7 0.000041016 0.000069923 -0.000182283 7 7 0.000013409 0.000029594 0.000023898 8 7 0.000017129 -0.000026835 -0.000102340 9 7 -0.000009303 0.000033119 0.000034787 10 7 -0.000015838 0.000026466 0.000036763 11 6 0.000003438 -0.000016757 0.000104929 12 6 -0.000064858 -0.000043131 0.000103952 13 6 -0.000034091 0.000003097 0.000015016 14 6 0.000097526 0.000038336 -0.000020811 15 6 -0.000073182 -0.000002520 0.000120651 16 6 -0.000015727 0.000044970 -0.000002744 17 6 0.000074807 0.000013942 -0.000019501 18 6 -0.000053762 0.000037134 0.000024146 19 6 0.000029268 -0.000023987 -0.000071241 20 6 0.000057185 0.000040329 -0.000020354 21 6 -0.000032685 -0.000019374 -0.000054271 22 6 -0.000001005 -0.000011920 0.000023261 23 6 0.000027515 0.000018819 -0.000023602 24 6 0.000005817 0.000004236 -0.000002907 25 6 0.000008896 0.000051447 -0.000001509 26 6 0.000016276 -0.000037698 -0.000062962 27 6 -0.000028870 0.000041615 0.000098395 28 6 0.000004912 -0.000041794 -0.000056022 29 6 -0.000009263 0.000068329 0.000066069 30 6 -0.000002821 -0.000085496 -0.000042112 31 6 0.000018009 -0.000039607 -0.000019925 32 1 0.000002364 0.000010848 0.000004835 33 1 0.000001044 -0.000011685 0.000012412 34 1 0.000002407 0.000003649 -0.000002941 35 1 0.000024899 -0.000008711 0.000020736 36 1 0.000005539 0.000002132 -0.000017837 37 1 0.000012148 0.000003806 -0.000019464 38 1 0.000003974 0.000016655 0.000011499 39 1 0.000008465 0.000001542 -0.000016281 40 1 -0.000001565 -0.000022471 -0.000008681 41 1 -0.000000360 0.000004245 0.000003444 42 1 0.000002239 -0.000011465 0.000003481 43 1 -0.000006949 -0.000000141 -0.000007741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182283 RMS 0.000045995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170172 RMS 0.000023900 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= -4.44D-07 DEPred=-4.11D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.44D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00722 0.01053 0.01103 0.01141 Eigenvalues --- 0.01445 0.01481 0.01608 0.01698 0.01749 Eigenvalues --- 0.01788 0.01831 0.01849 0.01912 0.02035 Eigenvalues --- 0.02091 0.02100 0.02147 0.02152 0.02175 Eigenvalues --- 0.02182 0.02185 0.02206 0.02213 0.02214 Eigenvalues --- 0.02335 0.02351 0.02383 0.02471 0.02524 Eigenvalues --- 0.02538 0.02555 0.02645 0.02928 0.03480 Eigenvalues --- 0.03671 0.04706 0.05737 0.05834 0.06886 Eigenvalues --- 0.07608 0.09181 0.09316 0.11337 0.12778 Eigenvalues --- 0.13956 0.15733 0.15836 0.15967 0.15990 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16055 Eigenvalues --- 0.16467 0.17771 0.18033 0.20348 0.21089 Eigenvalues --- 0.22010 0.22486 0.22941 0.23125 0.23318 Eigenvalues --- 0.23873 0.24032 0.24350 0.24565 0.24658 Eigenvalues --- 0.24997 0.25014 0.25104 0.25880 0.26589 Eigenvalues --- 0.29858 0.29998 0.30373 0.31566 0.33208 Eigenvalues --- 0.33379 0.33817 0.34230 0.34463 0.35018 Eigenvalues --- 0.35070 0.35109 0.35223 0.35295 0.35370 Eigenvalues --- 0.35438 0.35470 0.35598 0.35628 0.35688 Eigenvalues --- 0.35917 0.35969 0.36505 0.40055 0.41883 Eigenvalues --- 0.42492 0.43199 0.44227 0.45740 0.46298 Eigenvalues --- 0.46727 0.47742 0.48060 0.48950 0.49410 Eigenvalues --- 0.50148 0.51420 0.51873 0.53883 0.54547 Eigenvalues --- 0.55089 0.56980 0.58120 0.59950 0.62598 Eigenvalues --- 0.64115 0.66781 1.29581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.59568763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47250 -0.07015 -0.30382 -0.17752 -0.00954 RFO-DIIS coefs: 0.02868 0.06257 -0.00129 -0.00514 0.00371 Iteration 1 RMS(Cart)= 0.00105956 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29551 0.00003 0.00020 -0.00001 0.00019 3.29570 R2 3.23993 -0.00002 -0.00001 -0.00004 -0.00005 3.23988 R3 2.53393 0.00006 -0.00031 0.00023 -0.00008 2.53384 R4 2.55078 -0.00007 0.00024 -0.00020 0.00004 2.55083 R5 1.84843 -0.00017 0.00000 -0.00025 -0.00024 1.84819 R6 2.60716 0.00003 0.00023 -0.00006 0.00017 2.60733 R7 2.56010 0.00006 0.00005 0.00007 0.00013 2.56023 R8 2.49678 0.00007 -0.00016 0.00020 0.00003 2.49681 R9 2.55221 -0.00008 0.00020 -0.00018 0.00002 2.55223 R10 2.49640 -0.00001 -0.00008 0.00001 -0.00006 2.49634 R11 2.53551 -0.00005 0.00016 -0.00017 -0.00001 2.53549 R12 2.74869 0.00003 -0.00001 0.00003 0.00002 2.74871 R13 2.45707 0.00003 -0.00008 0.00007 -0.00001 2.45705 R14 2.60338 -0.00003 0.00022 -0.00015 0.00007 2.60346 R15 2.18797 0.00005 0.00003 0.00001 0.00004 2.18801 R16 2.04144 -0.00001 -0.00004 0.00001 -0.00003 2.04141 R17 2.04156 -0.00001 -0.00004 0.00001 -0.00003 2.04153 R18 2.86570 -0.00002 0.00028 -0.00019 0.00009 2.86579 R19 2.05470 -0.00001 -0.00004 -0.00001 -0.00005 2.05465 R20 2.06646 -0.00001 -0.00013 0.00006 -0.00007 2.06638 R21 2.94071 0.00003 -0.00017 0.00032 0.00015 2.94086 R22 2.78074 -0.00000 -0.00011 0.00003 -0.00008 2.78066 R23 2.80414 -0.00002 -0.00015 -0.00001 -0.00016 2.80398 R24 2.78498 0.00001 0.00004 0.00002 0.00005 2.78503 R25 2.97805 -0.00003 -0.00021 -0.00004 -0.00025 2.97780 R26 2.54396 -0.00002 0.00013 -0.00009 0.00004 2.54400 R27 2.04645 -0.00000 -0.00001 0.00000 -0.00001 2.04644 R28 2.75003 0.00002 0.00003 -0.00002 0.00000 2.75004 R29 2.53893 0.00003 0.00003 0.00005 0.00008 2.53901 R30 2.05671 -0.00002 0.00004 -0.00005 -0.00001 2.05670 R31 2.51423 -0.00001 -0.00012 0.00007 -0.00005 2.51418 R32 2.79223 0.00001 0.00007 -0.00002 0.00005 2.79228 R33 2.05127 -0.00000 -0.00005 0.00002 -0.00002 2.05125 R34 2.58528 0.00001 -0.00000 0.00001 0.00001 2.58528 R35 2.04110 -0.00002 -0.00001 -0.00003 -0.00004 2.04106 R36 2.78751 0.00001 -0.00001 0.00002 0.00001 2.78751 R37 2.64770 0.00001 0.00007 -0.00003 0.00004 2.64774 R38 2.64670 -0.00004 0.00027 -0.00021 0.00006 2.64676 R39 2.61843 0.00006 -0.00014 0.00017 0.00003 2.61846 R40 2.04969 -0.00002 -0.00004 -0.00002 -0.00006 2.04963 R41 2.64568 -0.00004 0.00014 -0.00013 0.00001 2.64569 R42 2.04869 -0.00002 0.00000 -0.00004 -0.00003 2.04866 R43 2.64351 -0.00000 0.00010 -0.00006 0.00004 2.64355 R44 2.71776 0.00001 -0.00022 0.00013 -0.00009 2.71768 R45 2.62067 0.00005 -0.00021 0.00019 -0.00003 2.62064 R46 2.04899 -0.00002 0.00002 -0.00006 -0.00003 2.04896 R47 2.04743 0.00000 -0.00007 0.00004 -0.00003 2.04739 A1 1.55322 -0.00004 0.00014 -0.00019 -0.00005 1.55316 A2 1.87021 0.00003 -0.00024 0.00027 0.00003 1.87024 A3 1.79483 -0.00012 0.00016 -0.00025 -0.00009 1.79474 A4 1.79452 -0.00002 0.00004 -0.00003 0.00002 1.79454 A5 1.91137 0.00002 -0.00007 0.00005 -0.00002 1.91134 A6 2.09703 0.00001 -0.00032 0.00018 -0.00013 2.09690 A7 2.27477 -0.00003 0.00039 -0.00023 0.00016 2.27493 A8 1.94982 -0.00003 0.00003 -0.00008 -0.00005 1.94977 A9 1.99924 0.00006 -0.00008 0.00011 0.00003 1.99927 A10 2.15906 -0.00003 0.00014 -0.00011 0.00002 2.15908 A11 2.12489 -0.00003 -0.00006 0.00000 -0.00005 2.12483 A12 1.92480 0.00005 -0.00006 0.00012 0.00006 1.92486 A13 2.21636 -0.00001 0.00014 -0.00003 0.00011 2.21646 A14 2.14201 -0.00004 -0.00008 -0.00009 -0.00017 2.14184 A15 1.92565 0.00004 -0.00012 0.00010 -0.00003 1.92563 A16 1.88715 -0.00001 0.00015 -0.00001 0.00014 1.88729 A17 1.90363 -0.00001 0.00009 -0.00012 -0.00002 1.90361 A18 1.96100 -0.00002 0.00026 -0.00012 0.00013 1.96113 A19 1.87430 -0.00001 -0.00041 0.00018 -0.00022 1.87407 A20 1.91159 0.00001 0.00002 -0.00002 -0.00000 1.91159 A21 1.97925 -0.00001 -0.00029 0.00009 -0.00021 1.97905 A22 2.00921 0.00001 -0.00007 0.00005 -0.00002 2.00920 A23 2.00102 -0.00001 -0.00005 -0.00002 -0.00007 2.00095 A24 2.11787 0.00000 0.00023 -0.00003 0.00020 2.11807 A25 2.10566 0.00002 0.00038 -0.00009 0.00029 2.10595 A26 2.03583 0.00003 -0.00022 0.00000 -0.00022 2.03562 A27 2.14763 -0.00003 -0.00021 -0.00007 -0.00028 2.14736 A28 1.94464 -0.00001 0.00012 -0.00004 0.00008 1.94472 A29 2.07601 0.00001 0.00008 0.00017 0.00025 2.07627 A30 2.10573 0.00000 0.00013 -0.00001 0.00011 2.10585 A31 2.10044 0.00002 0.00028 -0.00006 0.00022 2.10066 A32 2.08484 -0.00001 -0.00017 0.00005 -0.00012 2.08472 A33 2.09780 -0.00001 -0.00011 0.00001 -0.00010 2.09771 A34 2.11126 -0.00004 0.00026 -0.00025 0.00000 2.11127 A35 2.07417 0.00004 0.00009 0.00007 0.00016 2.07433 A36 2.08049 -0.00000 -0.00038 0.00015 -0.00022 2.08026 A37 2.01009 -0.00002 0.00008 -0.00004 0.00004 2.01013 A38 2.06775 0.00002 -0.00019 0.00012 -0.00006 2.06769 A39 2.18401 -0.00000 0.00011 -0.00013 -0.00002 2.18399 A40 2.16499 0.00000 0.00005 -0.00010 -0.00005 2.16494 A41 2.06313 -0.00002 -0.00025 0.00005 -0.00019 2.06294 A42 2.13387 0.00002 0.00016 -0.00011 0.00005 2.13392 A43 2.07590 0.00001 0.00012 0.00008 0.00020 2.07609 A44 2.18312 0.00002 -0.00001 0.00006 0.00006 2.18318 A45 2.03399 -0.00003 -0.00012 -0.00002 -0.00014 2.03385 A46 2.13248 0.00000 -0.00014 0.00008 -0.00005 2.13242 A47 1.93732 -0.00002 0.00019 -0.00023 -0.00004 1.93728 A48 1.94696 0.00001 0.00006 -0.00001 0.00005 1.94701 A49 1.99296 0.00003 -0.00013 0.00016 0.00003 1.99300 A50 2.19268 -0.00001 -0.00014 0.00005 -0.00009 2.19259 A51 2.09747 -0.00002 0.00026 -0.00020 0.00006 2.09753 A52 1.93223 0.00004 -0.00012 0.00019 0.00006 1.93229 A53 2.10154 -0.00004 0.00032 -0.00028 0.00005 2.10158 A54 2.24941 -0.00001 -0.00020 0.00009 -0.00011 2.24930 A55 1.99646 -0.00001 0.00008 -0.00008 0.00001 1.99647 A56 2.07824 -0.00001 0.00003 -0.00003 0.00000 2.07824 A57 2.20846 0.00001 -0.00011 0.00010 -0.00001 2.20845 A58 2.11693 0.00000 -0.00010 0.00007 -0.00003 2.11690 A59 2.08712 0.00000 0.00003 -0.00001 0.00001 2.08714 A60 2.07914 -0.00001 0.00008 -0.00006 0.00002 2.07915 A61 2.10668 0.00000 -0.00005 0.00003 -0.00001 2.10667 A62 2.10006 0.00001 0.00004 0.00001 0.00005 2.10011 A63 2.07641 -0.00001 0.00001 -0.00004 -0.00003 2.07637 A64 2.08759 -0.00001 -0.00004 -0.00001 -0.00005 2.08754 A65 2.10314 -0.00000 -0.00002 -0.00000 -0.00002 2.10312 A66 2.09244 0.00001 0.00006 0.00001 0.00007 2.09251 A67 2.09894 0.00002 0.00010 -0.00000 0.00010 2.09904 A68 2.09118 -0.00001 -0.00008 0.00002 -0.00006 2.09113 A69 2.09306 -0.00001 -0.00002 -0.00002 -0.00004 2.09301 A70 2.08831 -0.00002 -0.00003 -0.00003 -0.00007 2.08824 A71 2.09193 0.00001 0.00002 0.00004 0.00006 2.09199 A72 2.10294 0.00000 0.00001 -0.00000 0.00001 2.10295 A73 2.10568 0.00001 -0.00005 0.00007 0.00002 2.10570 A74 2.07723 -0.00000 0.00003 -0.00002 0.00002 2.07725 A75 2.10028 -0.00001 0.00002 -0.00006 -0.00004 2.10024 A76 3.14106 0.00002 0.00017 -0.00001 0.00017 3.14123 A77 3.14189 -0.00002 0.00010 -0.00051 -0.00041 3.14148 D1 0.00984 -0.00000 0.00009 -0.00004 0.00005 0.00989 D2 3.13897 -0.00000 -0.00018 0.00022 0.00004 3.13900 D3 -0.01111 0.00000 -0.00007 0.00004 -0.00003 -0.01115 D4 3.12606 0.00000 -0.00004 -0.00003 -0.00007 3.12599 D5 -0.88986 0.00000 -0.00047 0.00010 -0.00037 -0.89023 D6 1.65816 0.00002 -0.00059 0.00025 -0.00034 1.65782 D7 2.87887 -0.00001 -0.00066 0.00015 -0.00050 2.87837 D8 -0.00724 0.00001 -0.00002 -0.00007 -0.00010 -0.00734 D9 3.13424 -0.00000 -0.00003 -0.00000 -0.00003 3.13421 D10 0.00616 -0.00000 -0.00004 0.00008 0.00004 0.00619 D11 -3.12807 -0.00001 -0.00021 0.00001 -0.00020 -3.12827 D12 -0.00104 0.00000 -0.00010 0.00002 -0.00008 -0.00112 D13 3.13442 0.00000 0.00067 -0.00033 0.00034 3.13476 D14 0.00523 -0.00001 0.00008 0.00004 0.00012 0.00535 D15 -3.13625 0.00000 0.00008 -0.00003 0.00005 -3.13620 D16 -0.00343 -0.00000 0.00009 -0.00006 0.00003 -0.00340 D17 3.13116 0.00000 0.00026 0.00000 0.00026 3.13142 D18 -3.13807 -0.00000 -0.00077 0.00033 -0.00045 -3.13851 D19 -0.00347 0.00000 -0.00061 0.00039 -0.00022 -0.00369 D20 -0.83917 -0.00001 -0.00065 -0.00001 -0.00066 -0.83983 D21 -2.99009 -0.00001 -0.00099 0.00010 -0.00090 -2.99098 D22 1.21563 -0.00000 -0.00116 0.00020 -0.00096 1.21467 D23 2.29484 -0.00001 0.00029 -0.00043 -0.00014 2.29470 D24 0.14393 -0.00001 -0.00005 -0.00033 -0.00038 0.14355 D25 -1.93354 -0.00000 -0.00022 -0.00023 -0.00044 -1.93399 D26 -0.00561 0.00000 -0.00008 0.00002 -0.00006 -0.00567 D27 -3.13549 -0.00000 0.00018 -0.00022 -0.00004 -3.13553 D28 -0.00333 0.00000 0.00003 0.00001 0.00003 -0.00330 D29 -3.13762 0.00000 0.00001 0.00008 0.00009 -3.13753 D30 1.19824 0.00001 0.00055 0.00011 0.00066 1.19890 D31 -1.30860 -0.00001 0.00081 -0.00009 0.00072 -1.30788 D32 -2.61202 0.00001 0.00056 0.00009 0.00065 -2.61137 D33 -2.97764 0.00001 0.00084 0.00008 0.00091 -2.97673 D34 0.79870 -0.00000 0.00109 -0.00012 0.00097 0.79967 D35 -0.50471 0.00001 0.00084 0.00005 0.00090 -0.50381 D36 -0.87455 0.00000 0.00075 0.00009 0.00084 -0.87370 D37 2.90180 -0.00001 0.00100 -0.00011 0.00090 2.90269 D38 1.59838 0.00001 0.00076 0.00007 0.00082 1.59921 D39 -0.04062 -0.00002 -0.00027 -0.00027 -0.00055 -0.04116 D40 -2.56228 -0.00000 0.00024 -0.00007 0.00017 -2.56212 D41 2.45618 -0.00001 -0.00060 -0.00006 -0.00066 2.45551 D42 -0.06549 0.00000 -0.00009 0.00014 0.00005 -0.06544 D43 0.07287 0.00000 -0.00010 0.00012 0.00001 0.07288 D44 2.66458 -0.00001 -0.00022 0.00018 -0.00004 2.66455 D45 -2.39234 -0.00000 -0.00003 0.00011 0.00008 -2.39226 D46 0.19938 -0.00001 -0.00014 0.00017 0.00003 0.19940 D47 -2.88731 0.00002 0.00142 0.00016 0.00157 -2.88574 D48 0.26965 0.00002 0.00151 -0.00014 0.00138 0.27103 D49 -0.29621 -0.00000 0.00087 -0.00004 0.00083 -0.29538 D50 2.86076 -0.00001 0.00096 -0.00033 0.00064 2.86140 D51 2.27699 0.00001 0.00144 0.00015 0.00159 2.27858 D52 -0.84923 0.00000 0.00154 -0.00015 0.00140 -0.84783 D53 0.09278 -0.00001 -0.00209 -0.00025 -0.00234 0.09044 D54 3.08426 -0.00001 -0.00184 -0.00008 -0.00192 3.08234 D55 -2.45707 -0.00001 -0.00151 -0.00007 -0.00158 -2.45865 D56 0.53441 -0.00001 -0.00125 0.00010 -0.00116 0.53325 D57 1.26392 -0.00002 -0.00208 -0.00033 -0.00240 1.26152 D58 -2.02778 -0.00002 -0.00182 -0.00016 -0.00198 -2.02977 D59 -0.19626 -0.00000 -0.00035 -0.00022 -0.00056 -0.19682 D60 -2.55159 0.00001 -0.00053 -0.00000 -0.00053 -2.55212 D61 2.32357 0.00001 0.00028 -0.00002 0.00026 2.32383 D62 -0.03176 0.00001 0.00010 0.00020 0.00029 -0.03147 D63 3.13658 0.00000 -0.00036 0.00016 -0.00020 3.13638 D64 -0.20592 0.00000 -0.00053 0.00002 -0.00051 -0.20643 D65 -0.02050 0.00001 -0.00046 0.00046 -0.00000 -0.02051 D66 2.92018 0.00001 -0.00063 0.00031 -0.00032 2.91987 D67 -2.82681 -0.00000 0.00038 -0.00022 0.00016 -2.82665 D68 0.52381 0.00001 0.00031 0.00003 0.00035 0.52416 D69 0.51139 0.00001 0.00053 -0.00004 0.00049 0.51188 D70 -2.42117 0.00002 0.00046 0.00021 0.00067 -2.42050 D71 -0.27542 -0.00002 -0.00106 0.00013 -0.00093 -0.27635 D72 2.64123 -0.00003 -0.00102 -0.00011 -0.00113 2.64010 D73 2.72772 0.00002 0.00163 0.00006 0.00169 2.72941 D74 -0.25738 0.00002 0.00140 -0.00013 0.00127 -0.25611 D75 -0.13242 -0.00002 0.00080 -0.00005 0.00075 -0.13167 D76 2.99602 -0.00001 0.00051 0.00022 0.00073 2.99675 D77 1.18430 0.00002 0.00072 0.00020 0.00091 1.18521 D78 -1.97045 0.00002 0.00043 0.00047 0.00089 -1.96955 D79 -2.74733 0.00000 0.00095 -0.00010 0.00085 -2.74648 D80 0.38111 0.00000 0.00066 0.00017 0.00083 0.38194 D81 0.01068 -0.00000 0.00004 -0.00003 0.00001 0.01068 D82 -3.13885 -0.00000 0.00006 -0.00011 -0.00006 -3.13891 D83 -3.12602 0.00000 0.00001 0.00004 0.00005 -3.12597 D84 0.00764 -0.00000 0.00002 -0.00004 -0.00002 0.00762 D85 -3.01301 0.00000 0.00004 -0.00001 0.00003 -3.01299 D86 0.12944 -0.00000 0.00005 -0.00005 -0.00000 0.12943 D87 0.13685 0.00000 0.00002 0.00007 0.00009 0.13694 D88 -3.00389 0.00000 0.00004 0.00003 0.00007 -3.00382 D89 -3.13347 -0.00000 0.00004 -0.00003 0.00001 -3.13345 D90 0.01750 0.00000 -0.00002 0.00003 0.00001 0.01751 D91 0.00727 0.00000 0.00003 0.00001 0.00004 0.00731 D92 -3.12494 0.00000 -0.00004 0.00007 0.00003 -3.12491 D93 3.13499 0.00000 -0.00004 0.00003 -0.00001 3.13498 D94 -0.00525 0.00000 -0.00004 0.00004 0.00000 -0.00525 D95 -0.00577 -0.00000 -0.00002 -0.00001 -0.00003 -0.00580 D96 3.13718 -0.00000 -0.00003 0.00001 -0.00002 3.13716 D97 -0.00374 -0.00000 -0.00000 -0.00003 -0.00003 -0.00377 D98 -3.14078 0.00000 -0.00004 0.00002 -0.00001 -3.14080 D99 3.12860 -0.00000 0.00007 -0.00008 -0.00002 3.12858 D100 -0.00844 -0.00000 0.00003 -0.00003 -0.00000 -0.00845 D101 -0.00136 0.00000 -0.00004 0.00004 0.00001 -0.00136 D102 -3.14034 0.00000 -0.00001 0.00003 0.00002 -3.14032 D103 3.13570 -0.00000 -0.00000 -0.00001 -0.00001 3.13569 D104 -0.00327 0.00000 0.00002 -0.00002 0.00001 -0.00326 D105 0.00284 -0.00000 0.00004 -0.00004 0.00000 0.00284 D106 -3.14010 0.00000 0.00001 0.00000 0.00002 -3.14008 D107 -3.14137 -0.00000 0.00002 -0.00003 -0.00001 -3.14138 D108 -0.00113 -0.00000 -0.00001 0.00001 0.00000 -0.00113 D109 0.00077 0.00000 -0.00002 0.00003 0.00001 0.00078 D110 3.14098 0.00000 -0.00001 0.00001 0.00000 3.14099 D111 -3.13947 -0.00000 0.00002 -0.00002 -0.00000 -3.13947 D112 0.00075 -0.00000 0.00002 -0.00004 -0.00001 0.00074 Item Value Threshold Converged? Maximum Force 0.000170 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.005093 0.000006 NO RMS Displacement 0.001060 0.000004 NO Predicted change in Energy=-3.500537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602602 5.321129 7.275055 2 9 0 -1.121234 7.953399 3.834329 3 9 0 3.882137 9.618326 3.847139 4 8 0 3.104160 5.632289 4.900382 5 1 0 3.261915 5.388893 3.966362 6 7 0 5.287934 7.420839 0.957848 7 7 0 4.382832 6.024324 2.473868 8 7 0 4.961952 7.076827 3.091063 9 7 0 2.044044 7.546668 8.476140 10 7 0 -0.358052 9.390597 15.465746 11 6 0 4.601031 6.277579 1.195859 12 6 0 5.492970 7.898264 2.172648 13 6 0 4.931927 7.180008 4.541643 14 6 0 3.527142 6.936070 5.058248 15 6 0 2.413456 8.013712 4.915910 16 6 0 1.054110 7.524693 4.577217 17 6 0 0.109271 8.382922 4.149371 18 6 0 0.344642 9.814167 4.267327 19 6 0 1.633648 10.188287 4.206307 20 6 0 2.659188 9.353602 4.353480 21 6 0 3.056750 7.588865 6.290234 22 6 0 2.273346 6.928999 7.355219 23 6 0 0.972313 5.538098 8.854635 24 6 0 1.306963 6.771049 9.343987 25 6 0 0.948986 7.317710 10.666446 26 6 0 0.335417 6.520388 11.641613 27 6 0 -0.004380 7.049004 12.876552 28 6 0 0.272804 8.393077 13.153587 29 6 0 0.890586 9.198511 12.191006 30 6 0 1.224786 8.659658 10.957671 31 6 0 -0.076543 8.945882 14.434443 32 1 0 4.252125 5.614747 0.417461 33 1 0 6.002100 8.814678 2.433595 34 1 0 0.823220 6.472739 4.690452 35 1 0 -0.477619 10.450374 4.589272 36 1 0 3.682529 8.381446 6.688317 37 1 0 0.394756 4.755974 9.325049 38 1 0 0.127023 5.474774 11.442459 39 1 0 -0.478353 6.428893 13.628942 40 1 0 1.103493 10.238222 12.413031 41 1 0 1.703044 9.273487 10.203806 42 1 0 5.310212 8.160887 4.819027 43 1 0 5.575766 6.405943 4.968253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.117297 0.000000 3 F 5.950864 5.273127 0.000000 4 O 2.826759 4.937406 4.195600 0.000000 5 H 3.702075 5.079972 4.276329 0.978019 0.000000 6 N 7.609044 7.045226 3.892714 4.848851 4.157489 7 N 5.592455 5.988900 3.879873 2.770679 1.971742 8 N 5.645662 6.190797 2.863017 2.968454 2.550568 9 N 2.567197 5.633012 5.394256 4.192224 5.145610 10 N 9.353724 11.744694 12.370250 11.736214 12.702504 11 C 6.845582 6.520293 4.325123 4.047285 3.202918 12 C 6.914560 6.819965 2.890902 4.275698 3.806831 13 C 4.691628 6.143222 2.744045 2.421747 2.515548 14 C 3.350540 4.913282 2.964338 1.379739 1.912149 15 C 3.670565 3.696957 2.423650 2.479615 2.917396 16 C 3.526310 2.338331 3.593612 2.808618 3.131962 17 C 4.623258 1.340852 3.981468 4.135137 4.351651 18 C 5.551241 2.408056 3.567743 5.050129 5.308871 19 C 5.753903 3.566857 2.347245 4.837485 5.073756 20 C 5.090462 4.064687 1.349839 3.787515 4.028902 21 C 2.868282 4.860031 3.281568 2.400444 3.206611 22 C 1.744009 4.996923 4.703967 2.897918 3.851433 23 C 1.714472 5.951479 7.084515 4.493302 5.399977 24 C 2.543649 6.135994 6.704762 4.926694 5.886513 25 C 3.989371 7.167128 7.771689 6.382234 7.345821 26 C 4.702214 8.070256 9.106606 7.341584 8.291812 27 C 6.078217 9.155714 10.160548 8.676946 9.634113 28 C 6.764789 9.433199 10.056764 9.151717 10.117560 29 C 6.301399 8.685146 8.873879 8.412553 9.369159 30 C 4.984996 7.532902 7.651159 7.027643 7.982869 31 C 8.198487 10.697607 11.323176 10.582773 11.548947 32 H 7.357498 6.783603 5.284716 4.627603 3.691372 33 H 7.416211 7.310660 2.671741 4.960916 4.646933 34 H 2.934930 2.589634 4.467982 2.439900 2.765187 35 H 6.152227 2.686831 4.500060 6.011645 6.323821 36 H 3.746451 5.603981 3.105157 3.330028 4.067103 37 H 2.445561 6.532209 8.112446 5.261794 6.110377 38 H 4.423595 8.098479 9.431796 7.189362 8.107215 39 H 6.777123 9.933371 11.174525 9.468724 10.413292 40 H 7.129216 9.152265 9.026608 9.036437 9.976021 41 H 4.920245 7.091503 6.728638 6.583901 7.511714 42 H 5.276615 6.509699 2.260108 3.356649 3.550565 43 H 4.720613 6.966363 3.800615 2.590750 2.718839 6 7 8 9 10 6 N 0.000000 7 N 2.251173 0.000000 8 N 2.185226 1.350582 0.000000 9 N 8.189223 6.619270 6.142800 0.000000 10 N 15.691916 14.233646 13.667068 7.617396 0.000000 11 C 1.354817 1.321006 2.088267 7.819928 15.424431 12 C 1.321255 2.198816 1.341725 7.193937 14.600273 13 C 3.609477 2.431625 1.454555 4.894341 12.337204 14 C 4.488727 2.870976 2.438915 3.775500 11.376970 15 C 4.927513 3.714792 3.271491 3.609686 10.994367 16 C 5.570986 4.213736 4.204814 4.022692 11.137139 17 C 6.158732 5.160777 5.135602 4.812857 11.370758 18 C 6.412240 5.821202 5.495105 5.073818 11.228436 19 C 5.618279 5.281850 4.690688 5.037663 11.462031 20 C 4.709161 4.193802 3.475646 4.543097 11.514667 21 C 5.782799 4.332544 3.758547 2.409468 9.954754 22 C 7.089147 5.394066 5.043161 1.300216 8.874930 23 C 9.193941 7.251361 7.176606 2.307861 7.766493 24 C 9.305788 7.564198 7.249241 1.377690 6.863690 25 C 10.634565 8.976774 8.576033 2.459474 5.388737 26 C 11.810211 10.033703 9.737883 3.740706 4.831458 27 C 13.046163 11.336377 10.973652 4.879276 3.508855 28 C 13.222437 11.685877 11.179223 5.072693 2.595978 29 C 12.193466 10.802500 10.192474 4.226023 3.509974 30 C 10.864636 9.428317 8.851853 2.840410 4.833465 31 C 14.584992 13.094918 12.551974 6.477350 1.157845 32 H 2.151019 2.100868 3.128846 8.576144 16.185230 33 H 2.151895 3.226410 2.129389 7.333921 14.512759 34 H 5.896176 4.217245 4.477953 4.120093 11.225696 35 H 7.457005 6.905710 6.573764 5.467910 10.928637 36 H 6.028131 4.879347 4.034748 2.564722 9.715346 37 H 10.052599 8.028209 8.068966 3.350936 7.730110 38 H 11.846908 9.942310 9.782071 4.094723 5.635229 39 H 13.956742 12.174993 11.877021 5.844936 3.487121 40 H 12.516726 11.282640 10.572664 4.860886 3.489076 41 H 10.088186 8.802855 8.126310 2.466377 5.652419 42 H 3.931523 3.305255 2.069380 4.941618 12.124109 43 H 4.146831 2.791179 2.085833 5.106818 12.422388 11 12 13 14 15 11 C 0.000000 12 C 2.091960 0.000000 13 C 3.481112 2.538267 0.000000 14 C 4.062622 3.621738 1.516511 0.000000 15 C 4.651713 4.125800 2.679148 1.556236 0.000000 16 C 5.056632 5.062113 3.893268 2.587229 1.483804 17 C 5.773354 5.755567 4.985869 3.821162 2.456250 18 C 6.329157 5.879086 5.296907 4.363176 2.818207 19 C 5.758628 4.926899 4.476699 3.858502 2.416694 20 C 4.816974 3.860616 3.150437 2.663550 1.473776 21 C 5.482421 4.794311 2.596349 1.471463 1.575782 22 C 6.616659 6.177742 3.879080 2.616893 2.673286 23 C 8.507131 8.405693 6.080815 4.784771 4.870227 24 C 8.802635 8.379819 6.030764 4.829491 4.730370 25 C 10.203496 9.650360 7.307256 6.184208 5.974759 26 C 11.285753 10.870152 8.483666 7.328070 7.196064 27 C 12.579488 12.062988 9.687879 8.579644 8.375465 28 C 12.891709 12.168648 9.866334 8.845796 8.519720 29 C 11.966307 11.101354 8.883667 7.933870 7.526612 30 C 10.600298 9.796620 7.556301 6.563140 6.191370 31 C 14.291943 13.508094 11.228115 10.243970 9.882889 32 H 1.080270 3.136053 4.463300 4.879385 5.419574 33 H 3.151485 1.080333 2.874244 4.067356 4.436417 34 H 5.149963 5.493453 4.171791 2.767877 2.225821 35 H 7.397307 6.928295 6.321451 5.348681 3.795040 36 H 5.952898 4.889011 2.759104 2.184120 2.210701 37 H 9.278564 9.328591 7.024445 5.724530 5.841961 38 H 11.209552 10.981625 8.579987 7.379318 7.366805 39 H 13.431478 13.002401 10.602561 9.474071 9.316176 40 H 12.399372 11.384567 9.271911 8.418499 7.929141 41 H 9.925569 8.986338 6.846052 5.938655 5.482113 42 H 4.144532 2.665651 1.087275 2.176406 2.902110 43 H 3.898403 3.170061 1.093482 2.118017 3.547939 16 17 18 19 20 16 C 0.000000 17 C 1.346228 0.000000 18 C 2.416831 1.455258 0.000000 19 C 2.751031 2.363538 1.343588 0.000000 20 C 2.443613 2.736048 2.361497 1.330448 0.000000 21 C 2.636117 3.728465 4.049648 3.622839 2.650163 22 C 3.091712 4.132139 4.645339 4.576879 3.877887 23 C 4.716944 5.565732 6.302550 6.608221 6.137101 24 C 4.832598 5.569257 5.996591 6.178996 5.779554 25 C 6.093652 6.656730 6.895379 7.102279 6.850050 26 C 7.171530 7.723591 8.076457 8.391822 8.157444 27 C 8.380074 8.829266 9.049127 9.365436 9.222176 28 C 8.655557 9.005707 8.999460 9.226511 9.168387 29 C 7.797319 8.120562 7.966290 8.080051 8.036094 30 C 6.482860 6.904629 6.846039 6.934321 6.793704 31 C 10.023126 10.302142 10.212813 10.444285 10.453529 32 H 5.583795 6.225206 6.908330 6.490688 5.657625 33 H 5.544527 6.152701 6.030621 4.910466 3.892487 34 H 1.082930 2.109808 3.401942 3.833599 3.432739 35 H 3.302416 2.193698 1.088357 2.161667 3.331377 36 H 3.478413 4.383425 4.365246 3.690929 2.728328 37 H 5.535563 6.326443 7.153207 7.566135 7.140191 38 H 7.224486 7.851545 8.388099 8.766357 8.468221 39 H 9.245699 9.696689 9.988855 10.362415 10.219211 40 H 8.292507 8.527526 8.191958 8.223983 8.255853 41 H 5.927723 6.323717 6.113867 6.067263 5.928486 42 H 4.310176 5.248574 5.262566 4.242982 2.944016 43 H 4.674386 5.870399 6.282671 5.516066 4.192024 21 22 23 24 25 21 C 0.000000 22 C 1.477612 0.000000 23 C 3.889302 2.423952 0.000000 24 C 3.613306 2.216764 1.368073 0.000000 25 C 4.864917 3.587374 2.539729 1.475088 0.000000 26 C 6.097914 4.721834 3.022876 2.507154 1.401121 27 C 7.282963 5.973907 4.405972 3.778346 2.421917 28 C 7.450015 6.306090 5.207803 4.267730 2.792760 29 C 6.488630 5.517930 4.953450 3.764500 2.421798 30 C 5.127149 4.131867 3.772352 2.485473 1.400608 31 C 8.831033 7.726915 6.621733 5.705850 4.230893 32 H 6.309955 7.333165 9.052566 9.470685 10.901949 33 H 5.005134 6.456141 8.790022 8.600828 9.775208 34 H 2.965416 3.067901 4.270387 4.688110 6.036745 35 H 4.855231 5.255317 6.665290 6.271322 6.984327 36 H 1.085474 2.130764 4.485848 3.910150 4.942601 37 H 4.931691 3.483011 1.080082 2.212014 2.944318 38 H 6.292701 4.840145 2.723115 2.734259 2.161997 39 H 8.227947 6.868883 5.068723 4.654596 3.406417 40 H 6.951471 6.156378 5.896657 4.634838 3.406438 41 H 4.470628 3.733138 4.038238 2.675512 2.146556 42 H 2.751318 4.143956 6.479392 6.199428 7.343265 43 H 3.080971 4.108183 6.086781 6.123972 7.396473 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407686 1.400040 0.000000 29 C 2.789693 2.427204 1.398907 0.000000 30 C 2.415622 2.790548 2.408190 1.386782 0.000000 31 C 3.721912 2.455682 1.438133 2.456048 3.723348 32 H 11.922348 13.244013 13.629491 12.757729 11.381226 33 H 11.052722 12.175827 12.162270 11.021885 9.772750 34 H 6.968419 8.247984 8.695707 7.980769 6.649955 35 H 8.114267 8.970635 8.839859 7.824673 6.830912 36 H 6.261138 7.325501 7.309315 6.224317 4.934095 37 H 2.912584 4.246231 5.282149 5.309961 4.311978 38 H 1.084619 2.133563 3.386105 3.874218 3.403467 39 H 2.149434 1.084103 2.155973 3.407703 3.874620 40 H 3.873928 3.407835 2.154768 1.084262 2.150500 41 H 3.393707 3.873912 3.394395 2.148179 1.083435 42 H 8.601599 9.716217 9.741370 8.657703 7.390699 43 H 8.485758 9.700142 9.953382 9.050829 7.738436 31 32 33 34 35 31 C 0.000000 32 H 15.043590 0.000000 33 H 13.453158 4.167345 0.000000 34 H 10.093134 5.545448 6.115461 0.000000 35 H 9.967535 7.947186 7.022051 4.186167 0.000000 36 H 8.628539 6.877695 4.865260 3.976213 5.098361 37 H 6.624451 9.744840 9.767677 4.960882 7.457533 38 H 4.587155 11.772282 11.261931 6.860774 8.490486 39 H 2.673110 14.056439 13.153860 9.032863 9.893834 40 H 2.673711 13.235714 11.207675 8.596257 7.984744 41 H 4.601363 10.754382 8.892050 6.246227 6.137048 42 H 11.049414 5.193858 2.568353 4.795776 6.228445 43 H 11.314090 4.804969 3.522535 4.761127 7.290029 36 37 38 39 40 36 H 0.000000 37 H 5.559303 0.000000 38 H 6.610010 2.252061 0.000000 39 H 8.324523 4.699412 2.461205 0.000000 40 H 6.547626 6.331902 4.958421 4.300194 0.000000 41 H 4.131920 4.784533 4.295151 4.958000 2.484120 42 H 2.488421 7.487280 8.828957 10.682784 8.926405 43 H 3.231962 6.967563 8.513002 10.566949 9.492750 41 42 43 41 H 0.000000 42 H 6.576122 0.000000 43 H 7.115602 1.781184 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266299 0.0637176 0.0617928 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4187272689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.001379 -0.000369 0.000193 Rot= 1.000000 0.000006 0.000013 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2738 1302. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2491 1747. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940000 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017960 -0.000019478 -0.000013244 2 9 -0.000072812 -0.000053414 -0.000010229 3 9 -0.000056316 -0.000010765 0.000035526 4 8 0.000017324 0.000023706 -0.000064331 5 1 -0.000004129 0.000001591 0.000067192 6 7 0.000004425 0.000042366 -0.000136308 7 7 -0.000006652 0.000033517 0.000047191 8 7 0.000016970 -0.000065103 -0.000094819 9 7 -0.000025183 0.000003113 0.000032881 10 7 0.000007253 -0.000002313 0.000000627 11 6 0.000035205 0.000016649 0.000083099 12 6 -0.000044813 -0.000041452 0.000104484 13 6 -0.000072077 0.000012257 0.000013140 14 6 0.000101519 -0.000034407 -0.000037760 15 6 -0.000077658 0.000033976 0.000086874 16 6 -0.000032533 0.000009612 -0.000010868 17 6 0.000122338 0.000059990 0.000011754 18 6 -0.000039987 -0.000017656 -0.000002491 19 6 -0.000000700 0.000007806 -0.000029140 20 6 0.000082168 0.000018126 -0.000026208 21 6 -0.000031572 -0.000019351 -0.000018062 22 6 0.000003077 -0.000041327 0.000012486 23 6 0.000032139 0.000038633 -0.000003891 24 6 0.000011064 0.000016549 -0.000014358 25 6 0.000010024 0.000052895 0.000011937 26 6 0.000021628 0.000001244 -0.000057867 27 6 -0.000006801 0.000056564 0.000059183 28 6 0.000017182 -0.000052966 -0.000057581 29 6 -0.000020699 0.000028428 0.000072210 30 6 -0.000010152 -0.000112284 -0.000051705 31 6 -0.000023703 0.000014393 0.000040732 32 1 0.000002460 0.000008589 -0.000008635 33 1 0.000002916 0.000006446 -0.000001357 34 1 -0.000003571 -0.000002741 -0.000005458 35 1 0.000021044 0.000005854 0.000010884 36 1 0.000007465 0.000016036 -0.000010791 37 1 0.000005066 -0.000011078 -0.000015914 38 1 0.000001848 -0.000002926 0.000002097 39 1 0.000003983 0.000000437 -0.000004247 40 1 -0.000001274 -0.000012975 -0.000001868 41 1 0.000005172 0.000007377 -0.000008711 42 1 -0.000000400 -0.000000716 -0.000002178 43 1 0.000016725 -0.000015198 -0.000004275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136308 RMS 0.000039641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087363 RMS 0.000019776 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= -3.82D-07 DEPred=-3.50D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.57D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00630 0.01054 0.01103 0.01144 Eigenvalues --- 0.01444 0.01472 0.01676 0.01722 0.01786 Eigenvalues --- 0.01787 0.01843 0.01866 0.01954 0.02051 Eigenvalues --- 0.02091 0.02108 0.02148 0.02152 0.02167 Eigenvalues --- 0.02182 0.02184 0.02206 0.02213 0.02214 Eigenvalues --- 0.02332 0.02379 0.02402 0.02455 0.02527 Eigenvalues --- 0.02535 0.02559 0.02677 0.02924 0.03377 Eigenvalues --- 0.03561 0.04732 0.05743 0.05883 0.06904 Eigenvalues --- 0.07851 0.09195 0.09253 0.11283 0.12807 Eigenvalues --- 0.14071 0.15682 0.15806 0.15974 0.15990 Eigenvalues --- 0.16000 0.16001 0.16006 0.16025 0.16166 Eigenvalues --- 0.16468 0.17661 0.17993 0.20314 0.21081 Eigenvalues --- 0.21996 0.22539 0.22911 0.23207 0.23338 Eigenvalues --- 0.23781 0.24045 0.24396 0.24585 0.24664 Eigenvalues --- 0.24998 0.25092 0.25318 0.25933 0.26854 Eigenvalues --- 0.29694 0.30093 0.30609 0.31715 0.32660 Eigenvalues --- 0.33237 0.33401 0.34298 0.34561 0.34976 Eigenvalues --- 0.35067 0.35135 0.35222 0.35315 0.35408 Eigenvalues --- 0.35421 0.35445 0.35611 0.35659 0.35695 Eigenvalues --- 0.35928 0.35967 0.36432 0.40342 0.41936 Eigenvalues --- 0.42363 0.42541 0.43513 0.45733 0.46383 Eigenvalues --- 0.46831 0.47727 0.48274 0.48915 0.49567 Eigenvalues --- 0.50851 0.51451 0.51894 0.53416 0.54501 Eigenvalues --- 0.55074 0.56874 0.58267 0.60232 0.62551 Eigenvalues --- 0.63433 0.64734 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.68587893D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28310 0.02196 -0.02229 -0.36669 -0.01533 RFO-DIIS coefs: 0.05105 0.03012 0.01416 0.00392 0.00000 Iteration 1 RMS(Cart)= 0.00081373 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29570 -0.00000 0.00019 -0.00010 0.00009 3.29579 R2 3.23988 -0.00001 -0.00004 0.00000 -0.00004 3.23984 R3 2.53384 0.00009 -0.00015 0.00019 0.00004 2.53389 R4 2.55083 -0.00007 0.00009 -0.00014 -0.00005 2.55078 R5 1.84819 -0.00007 -0.00018 -0.00004 -0.00023 1.84796 R6 2.60733 -0.00003 0.00019 -0.00013 0.00006 2.60739 R7 2.56023 0.00002 0.00011 -0.00000 0.00011 2.56034 R8 2.49681 0.00005 -0.00004 0.00011 0.00008 2.49689 R9 2.55223 -0.00008 0.00006 -0.00013 -0.00007 2.55216 R10 2.49634 0.00001 -0.00006 0.00003 -0.00003 2.49630 R11 2.53549 -0.00004 0.00005 -0.00012 -0.00006 2.53543 R12 2.74871 0.00000 0.00002 0.00001 0.00003 2.74874 R13 2.45705 0.00002 -0.00002 0.00003 0.00001 2.45706 R14 2.60346 -0.00005 0.00014 -0.00013 0.00001 2.60347 R15 2.18801 -0.00000 0.00004 -0.00002 0.00002 2.18803 R16 2.04141 0.00000 -0.00004 0.00003 -0.00001 2.04140 R17 2.04153 0.00000 -0.00005 0.00003 -0.00001 2.04152 R18 2.86579 -0.00004 0.00015 -0.00017 -0.00002 2.86577 R19 2.05465 -0.00000 -0.00005 0.00002 -0.00003 2.05462 R20 2.06638 0.00002 -0.00011 0.00009 -0.00002 2.06636 R21 2.94086 0.00004 -0.00001 0.00025 0.00024 2.94110 R22 2.78066 0.00001 -0.00006 0.00002 -0.00004 2.78062 R23 2.80398 -0.00000 -0.00011 0.00001 -0.00010 2.80388 R24 2.78503 0.00001 0.00006 -0.00001 0.00005 2.78508 R25 2.97780 -0.00001 -0.00023 0.00000 -0.00023 2.97756 R26 2.54400 -0.00003 0.00006 -0.00007 -0.00000 2.54400 R27 2.04644 0.00000 -0.00001 0.00002 0.00000 2.04644 R28 2.75004 -0.00001 0.00004 -0.00007 -0.00003 2.75001 R29 2.53901 0.00001 0.00004 0.00002 0.00006 2.53908 R30 2.05670 -0.00001 -0.00000 -0.00002 -0.00002 2.05667 R31 2.51418 0.00001 -0.00008 0.00007 -0.00001 2.51418 R32 2.79228 0.00000 0.00007 -0.00004 0.00003 2.79231 R33 2.05125 0.00001 -0.00005 0.00005 -0.00000 2.05125 R34 2.58528 -0.00000 0.00001 -0.00001 -0.00000 2.58528 R35 2.04106 -0.00000 -0.00004 0.00001 -0.00002 2.04104 R36 2.78751 0.00000 0.00001 0.00000 0.00001 2.78752 R37 2.64774 -0.00002 0.00007 -0.00006 0.00001 2.64774 R38 2.64676 -0.00007 0.00016 -0.00020 -0.00004 2.64673 R39 2.61846 0.00006 -0.00004 0.00011 0.00007 2.61853 R40 2.04963 0.00000 -0.00006 0.00003 -0.00003 2.04960 R41 2.64569 -0.00005 0.00007 -0.00011 -0.00004 2.64565 R42 2.04866 -0.00001 -0.00002 -0.00001 -0.00003 2.04863 R43 2.64355 -0.00002 0.00007 -0.00006 0.00000 2.64355 R44 2.71768 0.00005 -0.00015 0.00016 0.00001 2.71768 R45 2.62064 0.00006 -0.00011 0.00015 0.00004 2.62068 R46 2.04896 -0.00001 -0.00002 -0.00002 -0.00004 2.04892 R47 2.04739 0.00001 -0.00006 0.00005 -0.00000 2.04739 A1 1.55316 -0.00003 0.00005 -0.00011 -0.00006 1.55310 A2 1.87024 0.00002 -0.00003 0.00011 0.00008 1.87032 A3 1.79474 -0.00009 -0.00004 -0.00014 -0.00018 1.79456 A4 1.79454 -0.00003 -0.00003 -0.00004 -0.00007 1.79447 A5 1.91134 0.00003 0.00000 0.00005 0.00005 1.91139 A6 2.09690 0.00002 -0.00023 0.00019 -0.00004 2.09685 A7 2.27493 -0.00005 0.00023 -0.00023 -0.00000 2.27493 A8 1.94977 -0.00001 -0.00002 -0.00002 -0.00004 1.94974 A9 1.99927 0.00005 0.00005 0.00007 0.00012 1.99939 A10 2.15908 -0.00004 0.00005 -0.00012 -0.00007 2.15901 A11 2.12483 -0.00002 -0.00010 0.00004 -0.00005 2.12478 A12 1.92486 0.00003 0.00002 0.00006 0.00008 1.92494 A13 2.21646 -0.00002 0.00011 -0.00008 0.00003 2.21650 A14 2.14184 -0.00001 -0.00013 0.00002 -0.00011 2.14173 A15 1.92563 0.00003 -0.00009 0.00013 0.00004 1.92567 A16 1.88729 -0.00001 0.00016 -0.00012 0.00005 1.88734 A17 1.90361 -0.00001 0.00002 -0.00008 -0.00006 1.90355 A18 1.96113 -0.00001 0.00020 -0.00015 0.00005 1.96118 A19 1.87407 0.00001 -0.00029 0.00021 -0.00008 1.87399 A20 1.91159 0.00000 -0.00001 0.00000 -0.00001 1.91158 A21 1.97905 -0.00001 -0.00022 0.00012 -0.00010 1.97895 A22 2.00920 0.00001 -0.00008 0.00008 -0.00000 2.00920 A23 2.00095 0.00000 -0.00002 -0.00007 -0.00009 2.00086 A24 2.11807 0.00000 0.00025 -0.00013 0.00013 2.11820 A25 2.10595 0.00001 0.00024 -0.00004 0.00021 2.10616 A26 2.03562 0.00002 -0.00016 -0.00001 -0.00017 2.03544 A27 2.14736 -0.00002 -0.00015 -0.00013 -0.00027 2.14708 A28 1.94472 -0.00000 0.00004 0.00002 0.00006 1.94478 A29 2.07627 0.00001 0.00013 0.00013 0.00026 2.07653 A30 2.10585 -0.00000 0.00010 -0.00001 0.00009 2.10594 A31 2.10066 -0.00000 0.00024 -0.00011 0.00013 2.10079 A32 2.08472 0.00001 -0.00015 0.00010 -0.00006 2.08467 A33 2.09771 -0.00000 -0.00009 0.00002 -0.00007 2.09763 A34 2.11127 -0.00005 0.00011 -0.00020 -0.00010 2.11117 A35 2.07433 0.00003 0.00011 0.00003 0.00014 2.07447 A36 2.08026 0.00002 -0.00026 0.00018 -0.00009 2.08018 A37 2.01013 -0.00001 -0.00003 0.00004 0.00001 2.01014 A38 2.06769 0.00002 -0.00007 0.00010 0.00003 2.06771 A39 2.18399 -0.00002 0.00008 -0.00016 -0.00008 2.18391 A40 2.16494 -0.00001 0.00009 -0.00011 -0.00003 2.16491 A41 2.06294 -0.00001 -0.00014 0.00002 -0.00013 2.06281 A42 2.13392 0.00000 0.00009 -0.00006 0.00002 2.13395 A43 2.07609 0.00000 0.00008 0.00006 0.00014 2.07624 A44 2.18318 0.00001 0.00007 -0.00000 0.00006 2.18324 A45 2.03385 -0.00002 -0.00015 0.00001 -0.00014 2.03371 A46 2.13242 0.00000 -0.00010 0.00008 -0.00001 2.13241 A47 1.93728 -0.00002 0.00010 -0.00020 -0.00010 1.93718 A48 1.94701 0.00001 0.00003 0.00002 0.00005 1.94706 A49 1.99300 0.00002 -0.00005 0.00009 0.00004 1.99304 A50 2.19259 0.00001 -0.00007 0.00003 -0.00004 2.19255 A51 2.09753 -0.00003 0.00012 -0.00012 -0.00000 2.09753 A52 1.93229 0.00003 -0.00003 0.00010 0.00008 1.93237 A53 2.10158 -0.00003 0.00015 -0.00020 -0.00006 2.10152 A54 2.24930 0.00000 -0.00012 0.00010 -0.00002 2.24928 A55 1.99647 -0.00001 0.00005 -0.00007 -0.00002 1.99645 A56 2.07824 -0.00001 0.00002 -0.00003 -0.00000 2.07824 A57 2.20845 0.00002 -0.00007 0.00009 0.00002 2.20847 A58 2.11690 0.00001 -0.00008 0.00008 -0.00000 2.11689 A59 2.08714 -0.00000 0.00003 -0.00003 0.00001 2.08714 A60 2.07915 -0.00001 0.00005 -0.00006 -0.00000 2.07915 A61 2.10667 0.00001 -0.00003 0.00003 -0.00000 2.10667 A62 2.10011 -0.00000 0.00006 -0.00002 0.00004 2.10014 A63 2.07637 -0.00001 -0.00003 -0.00001 -0.00004 2.07633 A64 2.08754 0.00000 -0.00006 0.00003 -0.00003 2.08751 A65 2.10312 -0.00000 -0.00003 0.00001 -0.00002 2.10310 A66 2.09251 -0.00000 0.00009 -0.00003 0.00006 2.09257 A67 2.09904 -0.00001 0.00013 -0.00007 0.00006 2.09910 A68 2.09113 0.00001 -0.00008 0.00005 -0.00003 2.09110 A69 2.09301 0.00000 -0.00005 0.00001 -0.00004 2.09298 A70 2.08824 -0.00000 -0.00008 0.00002 -0.00006 2.08818 A71 2.09199 0.00000 0.00007 -0.00001 0.00006 2.09205 A72 2.10295 0.00000 0.00000 -0.00000 0.00000 2.10295 A73 2.10570 0.00001 -0.00001 0.00005 0.00004 2.10573 A74 2.07725 -0.00001 0.00005 -0.00003 0.00002 2.07726 A75 2.10024 -0.00001 -0.00004 -0.00001 -0.00005 2.10019 A76 3.14123 0.00001 0.00026 -0.00011 0.00015 3.14137 A77 3.14148 0.00001 -0.00008 0.00045 0.00037 3.14185 D1 0.00989 -0.00001 -0.00005 -0.00016 -0.00022 0.00968 D2 3.13900 -0.00000 -0.00012 0.00003 -0.00009 3.13891 D3 -0.01115 0.00001 0.00006 0.00016 0.00022 -0.01093 D4 3.12599 0.00000 0.00000 0.00006 0.00006 3.12605 D5 -0.89023 0.00001 -0.00018 0.00010 -0.00009 -0.89031 D6 1.65782 0.00002 -0.00015 0.00015 -0.00000 1.65782 D7 2.87837 -0.00000 -0.00028 0.00009 -0.00019 2.87818 D8 -0.00734 0.00001 0.00005 0.00018 0.00023 -0.00711 D9 3.13421 -0.00000 -0.00004 -0.00002 -0.00005 3.13416 D10 0.00619 -0.00001 -0.00011 -0.00001 -0.00012 0.00608 D11 -3.12827 -0.00000 -0.00031 0.00011 -0.00019 -3.12846 D12 -0.00112 0.00001 -0.00009 0.00025 0.00016 -0.00097 D13 3.13476 0.00000 0.00042 -0.00024 0.00018 3.13493 D14 0.00535 -0.00001 0.00002 -0.00027 -0.00024 0.00510 D15 -3.13620 0.00000 0.00011 -0.00008 0.00003 -3.13617 D16 -0.00340 -0.00000 0.00013 -0.00016 -0.00002 -0.00343 D17 3.13142 -0.00000 0.00032 -0.00027 0.00005 3.13147 D18 -3.13851 0.00001 -0.00044 0.00040 -0.00005 -3.13856 D19 -0.00369 0.00000 -0.00026 0.00028 0.00003 -0.00367 D20 -0.83983 -0.00001 -0.00056 -0.00001 -0.00057 -0.84039 D21 -2.99098 -0.00000 -0.00087 0.00018 -0.00069 -2.99167 D22 1.21467 0.00001 -0.00096 0.00028 -0.00067 1.21399 D23 2.29470 -0.00002 0.00007 -0.00061 -0.00054 2.29416 D24 0.14355 -0.00001 -0.00024 -0.00043 -0.00067 0.14288 D25 -1.93399 -0.00000 -0.00033 -0.00032 -0.00065 -1.93464 D26 -0.00567 0.00001 0.00004 0.00011 0.00015 -0.00552 D27 -3.13553 0.00000 0.00010 -0.00007 0.00003 -3.13550 D28 -0.00330 0.00000 0.00001 0.00002 0.00003 -0.00327 D29 -3.13753 -0.00000 0.00001 -0.00000 0.00001 -3.13752 D30 1.19890 0.00001 0.00042 0.00007 0.00049 1.19939 D31 -1.30788 -0.00000 0.00053 -0.00007 0.00046 -1.30743 D32 -2.61137 0.00001 0.00040 0.00008 0.00048 -2.61089 D33 -2.97673 0.00000 0.00070 -0.00009 0.00062 -2.97611 D34 0.79967 -0.00001 0.00081 -0.00023 0.00058 0.80025 D35 -0.50381 0.00001 0.00069 -0.00008 0.00061 -0.50321 D36 -0.87370 0.00000 0.00062 -0.00003 0.00058 -0.87312 D37 2.90269 -0.00001 0.00073 -0.00018 0.00055 2.90324 D38 1.59921 0.00001 0.00060 -0.00003 0.00057 1.59978 D39 -0.04116 -0.00001 -0.00027 -0.00029 -0.00056 -0.04173 D40 -2.56212 -0.00000 0.00020 -0.00009 0.00010 -2.56201 D41 2.45551 -0.00001 -0.00043 -0.00013 -0.00056 2.45495 D42 -0.06544 0.00001 0.00004 0.00007 0.00011 -0.06534 D43 0.07288 0.00000 -0.00000 0.00006 0.00006 0.07294 D44 2.66455 0.00000 -0.00010 0.00011 0.00001 2.66455 D45 -2.39226 0.00000 0.00008 -0.00001 0.00007 -2.39219 D46 0.19940 -0.00000 -0.00002 0.00004 0.00002 0.19942 D47 -2.88574 0.00001 0.00111 0.00019 0.00130 -2.88445 D48 0.27103 0.00001 0.00104 0.00000 0.00105 0.27208 D49 -0.29538 -0.00000 0.00063 -0.00003 0.00060 -0.29478 D50 2.86140 -0.00001 0.00057 -0.00022 0.00035 2.86175 D51 2.27858 0.00000 0.00110 0.00020 0.00130 2.27988 D52 -0.84783 0.00000 0.00104 0.00001 0.00105 -0.84678 D53 0.09044 -0.00000 -0.00164 -0.00022 -0.00186 0.08858 D54 3.08234 -0.00001 -0.00144 -0.00011 -0.00155 3.08078 D55 -2.45865 0.00000 -0.00114 -0.00002 -0.00116 -2.45981 D56 0.53325 -0.00000 -0.00094 0.00008 -0.00085 0.53240 D57 1.26152 -0.00001 -0.00162 -0.00031 -0.00194 1.25958 D58 -2.02977 -0.00002 -0.00142 -0.00021 -0.00163 -2.03140 D59 -0.19682 -0.00001 -0.00041 -0.00011 -0.00052 -0.19734 D60 -2.55212 0.00000 -0.00047 0.00002 -0.00046 -2.55257 D61 2.32383 0.00000 0.00009 0.00016 0.00025 2.32408 D62 -0.03147 0.00001 0.00002 0.00029 0.00031 -0.03116 D63 3.13638 0.00000 -0.00020 0.00008 -0.00012 3.13626 D64 -0.20643 0.00000 -0.00045 0.00012 -0.00034 -0.20677 D65 -0.02051 0.00001 -0.00014 0.00027 0.00013 -0.02037 D66 2.91987 0.00001 -0.00039 0.00031 -0.00008 2.91978 D67 -2.82665 -0.00001 0.00026 -0.00022 0.00004 -2.82661 D68 0.52416 0.00000 0.00038 -0.00010 0.00028 0.52444 D69 0.51188 0.00000 0.00050 -0.00022 0.00028 0.51215 D70 -2.42050 0.00001 0.00062 -0.00011 0.00052 -2.41998 D71 -0.27635 -0.00000 -0.00090 0.00031 -0.00059 -0.27693 D72 2.64010 -0.00001 -0.00106 0.00023 -0.00083 2.63927 D73 2.72941 0.00001 0.00130 -0.00009 0.00120 2.73062 D74 -0.25611 0.00001 0.00111 -0.00021 0.00090 -0.25521 D75 -0.13167 -0.00002 0.00043 -0.00006 0.00037 -0.13130 D76 2.99675 -0.00001 0.00036 0.00015 0.00051 2.99726 D77 1.18521 0.00002 0.00049 0.00011 0.00060 1.18581 D78 -1.96955 0.00002 0.00042 0.00032 0.00073 -1.96882 D79 -2.74648 -0.00000 0.00058 -0.00010 0.00048 -2.74601 D80 0.38194 0.00000 0.00051 0.00011 0.00061 0.38255 D81 0.01068 -0.00001 -0.00005 -0.00014 -0.00019 0.01050 D82 -3.13891 -0.00000 -0.00005 -0.00012 -0.00017 -3.13908 D83 -3.12597 -0.00000 0.00001 -0.00002 -0.00001 -3.12598 D84 0.00762 0.00000 0.00001 0.00000 0.00001 0.00763 D85 -3.01299 0.00000 0.00003 0.00003 0.00005 -3.01293 D86 0.12943 0.00000 0.00001 0.00003 0.00003 0.12947 D87 0.13694 0.00000 0.00003 0.00000 0.00003 0.13698 D88 -3.00382 -0.00000 0.00001 0.00001 0.00001 -3.00381 D89 -3.13345 -0.00000 0.00002 -0.00002 0.00000 -3.13345 D90 0.01751 0.00000 -0.00002 0.00003 0.00001 0.01752 D91 0.00731 -0.00000 0.00004 -0.00002 0.00002 0.00734 D92 -3.12491 0.00000 0.00000 0.00003 0.00003 -3.12487 D93 3.13498 0.00000 -0.00001 0.00001 0.00000 3.13498 D94 -0.00525 0.00000 -0.00001 0.00002 0.00002 -0.00523 D95 -0.00580 0.00000 -0.00003 0.00001 -0.00002 -0.00582 D96 3.13716 0.00000 -0.00003 0.00002 -0.00001 3.13715 D97 -0.00377 -0.00000 -0.00002 0.00000 -0.00001 -0.00379 D98 -3.14080 0.00000 -0.00003 0.00002 -0.00001 -3.14080 D99 3.12858 -0.00000 0.00002 -0.00005 -0.00003 3.12855 D100 -0.00845 -0.00000 0.00001 -0.00003 -0.00002 -0.00846 D101 -0.00136 0.00000 -0.00001 0.00001 -0.00000 -0.00136 D102 -3.14032 -0.00000 0.00001 -0.00002 -0.00001 -3.14033 D103 3.13569 -0.00000 -0.00001 -0.00000 -0.00001 3.13569 D104 -0.00326 -0.00000 0.00002 -0.00004 -0.00002 -0.00329 D105 0.00284 -0.00000 0.00002 -0.00002 0.00001 0.00285 D106 -3.14008 0.00000 0.00002 -0.00001 0.00001 -3.14007 D107 -3.14138 0.00000 0.00000 0.00002 0.00002 -3.14136 D108 -0.00113 0.00000 -0.00001 0.00003 0.00003 -0.00110 D109 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D110 3.14099 -0.00000 -0.00000 -0.00001 -0.00001 3.14098 D111 -3.13947 -0.00000 0.00000 -0.00001 -0.00000 -3.13947 D112 0.00074 -0.00000 0.00000 -0.00002 -0.00002 0.00072 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.004190 0.000006 NO RMS Displacement 0.000814 0.000004 NO Predicted change in Energy=-2.096600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.603202 5.320622 7.275566 2 9 0 -1.120535 7.953148 3.833151 3 9 0 3.883346 9.618266 3.849357 4 8 0 3.103928 5.632067 4.900507 5 1 0 3.261286 5.388722 3.966533 6 7 0 5.286735 7.422091 0.957584 7 7 0 4.382235 6.024677 2.473317 8 7 0 4.961444 7.076927 3.090784 9 7 0 2.044212 7.546489 8.476376 10 7 0 -0.358541 9.391164 15.465524 11 6 0 4.600164 6.278523 1.195398 12 6 0 5.492052 7.898871 2.172634 13 6 0 4.931912 7.179358 4.541442 14 6 0 3.527208 6.935783 5.058405 15 6 0 2.413582 8.013731 4.916554 16 6 0 1.054332 7.524845 4.577523 17 6 0 0.109820 8.382887 4.148588 18 6 0 0.345259 9.814148 4.266048 19 6 0 1.634353 10.188152 4.205426 20 6 0 2.659737 9.353533 4.354032 21 6 0 3.057071 7.588474 6.290520 22 6 0 2.273733 6.928640 7.355593 23 6 0 0.973021 5.537693 8.855153 24 6 0 1.307272 6.770827 9.344313 25 6 0 0.949050 7.317642 10.666647 26 6 0 0.335680 6.520317 11.641943 27 6 0 -0.004360 7.049087 12.876790 28 6 0 0.272412 8.393286 13.153529 29 6 0 0.890005 9.198749 12.190850 30 6 0 1.224425 8.659709 10.957631 31 6 0 -0.077194 8.946253 14.434247 32 1 0 4.251083 5.616020 0.416811 33 1 0 6.001181 8.815159 2.433995 34 1 0 0.823240 6.472980 4.691168 35 1 0 -0.476996 10.450546 4.587587 36 1 0 3.683121 8.380882 6.688521 37 1 0 0.395657 4.755505 9.325668 38 1 0 0.127629 5.474608 11.443031 39 1 0 -0.478175 6.428966 13.629250 40 1 0 1.102600 10.238551 12.412654 41 1 0 1.702533 9.273555 10.203684 42 1 0 5.310824 8.159848 4.819278 43 1 0 5.575460 6.404700 4.967388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.118511 0.000000 3 F 5.950438 5.273680 0.000000 4 O 2.826673 4.936877 4.195496 0.000000 5 H 3.701835 5.078821 4.276650 0.977899 0.000000 6 N 7.609302 7.043011 3.892947 4.849275 4.158221 7 N 5.592880 5.987371 3.880239 2.771184 1.972474 8 N 5.645777 6.189454 2.862889 2.968684 2.550982 9 N 2.567279 5.633873 5.392957 4.192236 5.145475 10 N 9.353778 11.745663 12.368529 11.736229 12.702342 11 C 6.846006 6.518321 4.325645 4.047772 3.203674 12 C 6.914509 6.818106 2.890615 4.275842 3.807261 13 C 4.691551 6.142682 2.743491 2.421686 2.515530 14 C 3.350574 4.913022 2.963841 1.379772 1.912144 15 C 3.670762 3.696946 2.423562 2.479750 2.917502 16 C 3.526938 2.338285 3.593878 2.808517 3.131609 17 C 4.624462 1.340876 3.981859 4.134861 4.350852 18 C 5.552602 2.408167 3.567921 5.050009 5.308232 19 C 5.754961 3.566965 2.347237 4.837426 5.073313 20 C 5.090776 4.064831 1.349814 3.787512 4.028864 21 C 2.868311 4.860456 3.280558 2.400387 3.206483 22 C 1.744058 4.997826 4.703046 2.897891 3.851278 23 C 1.714451 5.952973 7.083718 4.493206 5.399719 24 C 2.543695 6.137184 6.703626 4.926678 5.886332 25 C 3.989416 7.168243 7.770355 6.382244 7.345659 26 C 4.702248 8.071604 9.105363 7.341604 8.291659 27 C 6.078287 9.156996 10.159207 8.677010 9.634000 28 C 6.764815 9.434164 10.055200 9.151731 10.117395 29 C 6.301471 8.685903 8.872237 8.412596 9.369028 30 C 4.985036 7.533676 7.649591 7.027652 7.982707 31 C 8.198515 10.698507 11.321545 10.582796 11.548789 32 H 7.358060 6.781432 5.285412 4.628147 3.692138 33 H 7.415849 7.308867 2.670853 4.960829 4.647167 34 H 2.935197 2.589469 4.468302 2.439774 2.764920 35 H 6.153745 2.687064 4.500029 6.011545 6.323174 36 H 3.746449 5.604569 3.103556 3.329930 4.066963 37 H 2.445494 6.533873 8.111745 5.261668 6.110084 38 H 4.423663 8.100083 9.430759 7.189421 8.107109 39 H 6.777157 9.934752 11.173218 9.468762 10.413154 40 H 7.129257 9.152774 9.024819 9.036446 9.975858 41 H 4.920308 7.092029 6.726979 6.583922 7.511571 42 H 5.276459 6.509804 2.259518 3.356585 3.550623 43 H 4.720355 6.965668 3.800034 2.590348 2.718331 6 7 8 9 10 6 N 0.000000 7 N 2.251295 0.000000 8 N 2.185290 1.350547 0.000000 9 N 8.189118 6.619590 6.142909 0.000000 10 N 15.691612 14.233960 13.667191 7.617364 0.000000 11 C 1.354873 1.320988 2.088171 7.820055 15.424454 12 C 1.321295 2.198796 1.341691 7.193673 14.599907 13 C 3.609550 2.431578 1.454570 4.894620 12.337607 14 C 4.488782 2.871212 2.438952 3.775548 11.376997 15 C 4.927321 3.715015 3.271489 3.609305 10.993759 16 C 5.570255 4.213445 4.204348 4.022609 11.136782 17 C 6.156792 5.159575 5.134466 4.813645 11.371412 18 C 6.409841 5.819892 5.493887 5.074995 11.229537 19 C 5.616001 5.280679 4.689529 5.038589 11.462836 20 C 4.708231 4.193491 3.475138 4.542907 11.514194 21 C 5.782671 4.332730 3.758541 2.409484 9.954737 22 C 7.089161 5.394400 5.043251 1.300219 8.874900 23 C 9.194056 7.251739 7.176678 2.307852 7.766550 24 C 9.305777 7.564569 7.249365 1.377696 6.863696 25 C 10.634487 8.977147 8.576185 2.459479 5.388739 26 C 11.810236 10.034140 9.738061 3.740712 4.831508 27 C 13.046160 11.336837 10.973874 4.879314 3.508890 28 C 13.222243 11.686225 11.179386 5.072682 2.595993 29 C 12.193195 10.802816 10.192642 4.226047 3.509897 30 C 10.864391 9.428612 8.851993 2.840411 4.833416 31 C 14.584761 13.095264 12.552148 6.477340 1.157857 32 H 2.151024 2.100814 3.128736 8.576338 16.185305 33 H 2.151944 3.226348 2.129289 7.333314 14.512015 34 H 5.896036 4.217378 4.477802 4.119586 11.224934 35 H 7.454466 6.904388 6.572546 5.469252 10.930042 36 H 6.027810 4.879385 4.034615 2.564890 9.715528 37 H 10.052768 8.028593 8.069027 3.350913 7.730199 38 H 11.847095 9.942837 9.782292 4.094756 5.635266 39 H 13.956776 12.175461 11.877229 5.844947 3.487238 40 H 12.516312 11.282870 10.572786 4.860876 3.488984 41 H 10.087853 8.803100 8.126440 2.466393 5.652328 42 H 3.931608 3.305263 2.069415 4.941794 12.124371 43 H 4.146923 2.790805 2.085797 5.107484 12.423453 11 12 13 14 15 11 C 0.000000 12 C 2.091884 0.000000 13 C 3.481030 2.538248 0.000000 14 C 4.062763 3.621578 1.516501 0.000000 15 C 4.651784 4.125442 2.679343 1.556361 0.000000 16 C 5.056185 5.061298 3.893108 2.587152 1.483749 17 C 5.771730 5.753876 4.985518 3.821049 2.456291 18 C 6.327223 5.877087 5.296730 4.363212 2.818265 19 C 5.756866 4.924926 4.476566 3.858546 2.416817 20 C 4.816421 3.859605 3.150387 2.663487 1.473802 21 C 5.482460 4.794003 2.596475 1.471442 1.575659 22 C 6.616868 6.177540 3.879205 2.616931 2.673181 23 C 8.507458 8.405525 6.080789 4.784749 4.870168 24 C 8.802858 8.379609 6.030961 4.829527 4.730093 25 C 10.203674 9.650127 7.307562 6.184262 5.974359 26 C 11.286035 10.869977 8.483915 7.328127 7.195750 27 C 12.579759 12.062821 9.688230 8.579741 8.375102 28 C 12.891802 12.168366 9.866743 8.845849 8.519180 29 C 11.966326 11.101043 8.884166 7.933954 7.526017 30 C 10.600323 9.796309 7.556744 6.563200 6.190798 31 C 14.292011 13.507800 11.228565 10.244029 9.882309 32 H 1.080262 3.135973 4.463197 4.879566 5.419697 33 H 3.151427 1.080327 2.874110 4.066955 4.435792 34 H 5.150085 5.493085 4.171639 2.767759 2.225735 35 H 7.395288 6.926225 6.321321 5.348727 3.794961 36 H 5.952754 4.888538 2.759182 2.184010 2.210519 37 H 9.278941 9.328445 7.024350 5.724487 5.841947 38 H 11.209988 10.981546 8.580166 7.379405 7.366657 39 H 13.431784 13.002241 10.602848 9.474140 9.315836 40 H 12.399258 11.384173 9.272447 8.418550 7.928431 41 H 9.925508 8.985988 6.846572 5.938730 5.481468 42 H 4.144505 2.665647 1.087257 2.176420 2.902555 43 H 3.898080 3.170197 1.093472 2.117940 3.548104 16 17 18 19 20 16 C 0.000000 17 C 1.346226 0.000000 18 C 2.416756 1.455244 0.000000 19 C 2.751015 2.363560 1.343621 0.000000 20 C 2.443639 2.736136 2.361508 1.330445 0.000000 21 C 2.636165 3.728974 4.050436 3.623543 2.650149 22 C 3.091937 4.133066 4.646553 4.577857 3.877948 23 C 4.717362 5.567045 6.304127 6.609393 6.137241 24 C 4.832681 5.570294 5.998002 6.180068 5.779484 25 C 6.093558 6.657638 6.896722 7.103298 6.849848 26 C 7.171581 7.724672 8.077948 8.392934 8.157328 27 C 8.380037 8.830264 9.050562 9.366518 9.222001 28 C 8.655257 9.006414 9.000637 9.227403 9.168017 29 C 7.796904 8.121102 7.967304 8.080839 8.035647 30 C 6.482486 6.905218 6.847111 6.935160 6.793308 31 C 10.022763 10.302773 10.213911 10.445117 10.453105 32 H 5.583399 6.223485 6.906256 6.488857 5.657128 33 H 5.543548 6.151002 6.028586 4.908387 3.891225 34 H 1.082930 2.109764 3.401851 3.833582 3.432778 35 H 3.302241 2.193693 1.088344 2.161642 3.331228 36 H 3.478454 4.384033 4.366228 3.691806 2.728223 37 H 5.536062 6.327856 7.154869 7.567357 7.140384 38 H 7.224781 7.852853 8.389758 8.767590 8.468267 39 H 9.245717 9.697757 9.990347 10.363527 10.219063 40 H 8.291913 8.527830 8.192733 8.224591 8.255261 41 H 5.927212 6.324098 6.114732 6.067968 5.927990 42 H 4.310382 5.248811 5.263042 4.243497 2.944418 43 H 4.674112 5.869999 6.282613 5.516106 4.192048 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889256 2.423894 0.000000 24 C 3.613308 2.216744 1.368072 0.000000 25 C 4.864935 3.587364 2.539745 1.475092 0.000000 26 C 6.097923 4.721819 3.022905 2.507160 1.401125 27 C 7.283012 5.973929 4.406036 3.778387 2.421951 28 C 7.450030 6.306071 5.207811 4.267720 2.792746 29 C 6.488687 5.517953 4.953493 3.764530 2.421827 30 C 5.127188 4.131866 3.772347 2.485464 1.400588 31 C 8.831052 7.726898 6.621746 5.705844 4.230882 32 H 6.310047 7.333456 9.053034 9.471002 10.902205 33 H 5.004530 6.455614 8.789507 8.600265 9.774617 34 H 2.965173 3.067689 4.270358 4.687724 6.036193 35 H 4.856034 5.256634 6.667142 6.272988 6.985962 36 H 1.085474 2.130814 4.485828 3.910264 4.942784 37 H 4.931629 3.482940 1.080070 2.211993 2.944319 38 H 6.292729 4.840157 2.723193 2.734294 2.162008 39 H 8.227963 6.868874 5.068761 4.654608 3.406425 40 H 6.951503 6.156373 5.896666 4.634837 3.406439 41 H 4.470696 3.733165 4.038240 2.675518 2.146547 42 H 2.751440 4.143995 6.479237 6.199496 7.343440 43 H 3.081280 4.108460 6.086778 6.124455 7.397208 26 27 28 29 30 26 C 0.000000 27 C 1.385667 0.000000 28 C 2.407676 1.400020 0.000000 29 C 2.789726 2.427231 1.398908 0.000000 30 C 2.415605 2.790554 2.408169 1.386806 0.000000 31 C 3.721907 2.455649 1.438136 2.456025 3.723329 32 H 11.922740 13.244378 13.629637 12.757773 11.381282 33 H 11.052172 12.175282 12.161627 11.021228 9.772099 34 H 6.968015 8.247498 8.694972 7.979943 6.649156 35 H 8.116101 8.972413 8.841340 7.825937 6.832232 36 H 6.261266 7.325699 7.309543 6.224631 4.934392 37 H 2.912609 4.246293 5.282154 5.309996 4.311956 38 H 1.084601 2.133559 3.386067 3.874233 3.403446 39 H 2.149440 1.084087 2.155978 3.407727 3.874611 40 H 3.873942 3.407853 2.154788 1.084243 2.150506 41 H 3.393699 3.873917 3.394363 2.148168 1.083434 42 H 8.601679 9.716402 9.741654 8.658119 7.391068 43 H 8.486363 9.700942 9.954381 9.051995 7.739482 31 32 33 34 35 31 C 0.000000 32 H 15.043701 0.000000 33 H 13.452504 4.167297 0.000000 34 H 10.092346 5.545684 6.114875 0.000000 35 H 9.968925 7.944983 7.019917 4.185974 0.000000 36 H 8.628782 6.877600 4.864462 3.975981 5.099412 37 H 6.624465 9.745385 9.767182 4.960961 7.459519 38 H 4.587118 11.772867 11.261466 6.860632 8.492505 39 H 2.673114 14.056859 13.153315 9.032437 9.895695 40 H 2.673721 13.235595 11.206952 8.595284 7.985721 41 H 4.601328 10.754327 8.891376 6.245335 6.138095 42 H 11.049742 5.193826 2.568190 4.795867 6.228952 43 H 11.315185 4.804554 3.522730 4.760731 7.290086 36 37 38 39 40 36 H 0.000000 37 H 5.559255 0.000000 38 H 6.610092 2.252148 0.000000 39 H 8.324667 4.699454 2.461169 0.000000 40 H 6.547956 6.331907 4.958417 4.300220 0.000000 41 H 4.132308 4.784517 4.295149 4.957990 2.484086 42 H 2.488442 7.487053 8.828937 10.682886 8.926898 43 H 3.232421 6.967411 8.513395 10.567637 9.494044 41 42 43 41 H 0.000000 42 H 6.576620 0.000000 43 H 7.116790 1.781156 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266481 0.0637169 0.0617924 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4150539136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000602 -0.000078 0.000028 Rot= 1.000000 0.000000 0.000009 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1945 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2141 414. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940023 A.U. after 7 cycles NFock= 7 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 0.000010420 0.000008014 -0.000002791 2 9 -0.000056597 -0.000035759 -0.000008062 3 9 -0.000036902 0.000004148 0.000014036 4 8 0.000004311 0.000069104 0.000006678 5 1 0.000010088 -0.000020618 -0.000022166 6 7 -0.000001692 -0.000012651 -0.000044255 7 7 0.000012718 0.000013510 0.000038542 8 7 0.000008020 -0.000053203 -0.000039641 9 7 -0.000017833 -0.000019073 0.000020396 10 7 0.000000027 -0.000015383 -0.000029568 11 6 0.000000310 0.000039136 0.000018763 12 6 -0.000021542 -0.000008924 0.000067563 13 6 -0.000065119 0.000016109 0.000006702 14 6 0.000078825 -0.000065136 -0.000031844 15 6 -0.000069142 0.000046518 0.000048447 16 6 -0.000019311 -0.000017502 -0.000010226 17 6 0.000099710 0.000071892 0.000019798 18 6 -0.000018833 -0.000051177 -0.000012873 19 6 -0.000015128 0.000020462 0.000000863 20 6 0.000059157 0.000001304 -0.000021494 21 6 -0.000022806 -0.000008149 0.000000036 22 6 -0.000005598 -0.000039710 0.000000326 23 6 0.000008810 0.000040102 0.000004354 24 6 0.000016347 0.000014219 -0.000014536 25 6 0.000007126 0.000031044 0.000015446 26 6 0.000016955 0.000023016 -0.000028197 27 6 0.000008451 0.000040175 0.000008153 28 6 0.000001643 -0.000033697 -0.000040915 29 6 -0.000021168 -0.000008414 0.000045011 30 6 -0.000008242 -0.000081231 -0.000035064 31 6 -0.000002936 0.000030404 0.000076059 32 1 0.000002795 0.000003254 -0.000015295 33 1 0.000002942 0.000015060 -0.000009205 34 1 -0.000007676 -0.000004599 -0.000002748 35 1 0.000010422 0.000013855 0.000002042 36 1 0.000005600 0.000019019 -0.000002434 37 1 -0.000002162 -0.000015601 -0.000008793 38 1 0.000000123 -0.000014457 -0.000004460 39 1 -0.000000642 -0.000001855 0.000004725 40 1 -0.000000925 -0.000002053 0.000003056 41 1 0.000006571 0.000005759 -0.000011537 42 1 0.000001312 0.000002558 -0.000003045 43 1 0.000021572 -0.000019469 -0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099710 RMS 0.000029377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065084 RMS 0.000014207 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= -2.21D-07 DEPred=-2.10D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00576 0.01054 0.01103 0.01146 Eigenvalues --- 0.01446 0.01472 0.01666 0.01710 0.01787 Eigenvalues --- 0.01821 0.01842 0.01919 0.02020 0.02080 Eigenvalues --- 0.02092 0.02142 0.02152 0.02167 0.02179 Eigenvalues --- 0.02182 0.02206 0.02212 0.02214 0.02230 Eigenvalues --- 0.02332 0.02382 0.02412 0.02454 0.02525 Eigenvalues --- 0.02533 0.02563 0.02671 0.02930 0.03531 Eigenvalues --- 0.03788 0.04727 0.05732 0.05907 0.06924 Eigenvalues --- 0.08047 0.09144 0.09199 0.11320 0.12797 Eigenvalues --- 0.13814 0.15507 0.15802 0.15974 0.15992 Eigenvalues --- 0.16000 0.16001 0.16007 0.16036 0.16234 Eigenvalues --- 0.16368 0.17671 0.18025 0.20343 0.21089 Eigenvalues --- 0.21969 0.22378 0.22925 0.23229 0.23344 Eigenvalues --- 0.23695 0.24034 0.24357 0.24581 0.24653 Eigenvalues --- 0.24998 0.25115 0.25327 0.25971 0.26801 Eigenvalues --- 0.29311 0.30206 0.30470 0.31455 0.32449 Eigenvalues --- 0.33280 0.33402 0.34344 0.34511 0.34967 Eigenvalues --- 0.35057 0.35145 0.35236 0.35300 0.35404 Eigenvalues --- 0.35437 0.35532 0.35591 0.35673 0.35703 Eigenvalues --- 0.35921 0.35971 0.36882 0.40106 0.41917 Eigenvalues --- 0.42483 0.43203 0.44018 0.45741 0.46418 Eigenvalues --- 0.46957 0.47755 0.48380 0.48697 0.49687 Eigenvalues --- 0.51177 0.51556 0.52071 0.52875 0.54585 Eigenvalues --- 0.55149 0.56415 0.58395 0.59514 0.60733 Eigenvalues --- 0.63636 0.65803 1.30487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.38771059D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29117 0.25854 -0.65258 -0.03171 0.09378 RFO-DIIS coefs: 0.08857 -0.00792 -0.03986 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071302 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29579 -0.00003 0.00007 -0.00011 -0.00004 3.29575 R2 3.23984 0.00001 -0.00003 0.00003 0.00000 3.23984 R3 2.53389 0.00007 0.00005 0.00007 0.00012 2.53401 R4 2.55078 -0.00004 -0.00005 -0.00002 -0.00007 2.55071 R5 1.84796 0.00003 -0.00019 0.00014 -0.00005 1.84791 R6 2.60739 -0.00005 0.00005 -0.00011 -0.00007 2.60733 R7 2.56034 -0.00002 0.00008 -0.00006 0.00003 2.56036 R8 2.49689 0.00002 0.00008 -0.00003 0.00006 2.49695 R9 2.55216 -0.00004 -0.00006 -0.00003 -0.00009 2.55208 R10 2.49630 0.00002 -0.00002 0.00003 0.00001 2.49631 R11 2.53543 -0.00002 -0.00007 0.00001 -0.00006 2.53537 R12 2.74874 -0.00002 0.00001 -0.00002 -0.00001 2.74872 R13 2.45706 0.00000 0.00001 -0.00001 0.00000 2.45706 R14 2.60347 -0.00004 -0.00002 -0.00002 -0.00004 2.60342 R15 2.18803 -0.00003 0.00002 -0.00003 -0.00001 2.18802 R16 2.04140 0.00001 -0.00000 0.00001 0.00001 2.04141 R17 2.04152 0.00001 -0.00000 0.00002 0.00001 2.04154 R18 2.86577 -0.00005 -0.00005 -0.00006 -0.00011 2.86566 R19 2.05462 0.00000 -0.00002 0.00000 -0.00002 2.05460 R20 2.06636 0.00003 -0.00000 0.00005 0.00005 2.06641 R21 2.94110 0.00004 0.00016 0.00017 0.00033 2.94143 R22 2.78062 0.00002 -0.00001 0.00001 -0.00001 2.78062 R23 2.80388 0.00000 -0.00007 0.00001 -0.00006 2.80381 R24 2.78508 0.00002 0.00003 0.00001 0.00004 2.78512 R25 2.97756 0.00000 -0.00014 0.00001 -0.00013 2.97744 R26 2.54400 -0.00002 -0.00002 0.00000 -0.00002 2.54398 R27 2.04644 0.00001 0.00000 0.00001 0.00001 2.04645 R28 2.75001 -0.00003 -0.00001 -0.00011 -0.00012 2.74990 R29 2.53908 -0.00000 0.00005 0.00000 0.00005 2.53913 R30 2.05667 -0.00000 -0.00002 0.00002 -0.00000 2.05667 R31 2.51418 0.00001 0.00000 0.00004 0.00005 2.51422 R32 2.79231 -0.00000 0.00002 -0.00001 0.00001 2.79232 R33 2.05125 0.00002 0.00000 0.00003 0.00003 2.05128 R34 2.58528 -0.00001 0.00000 -0.00002 -0.00002 2.58526 R35 2.04104 0.00001 -0.00002 0.00004 0.00001 2.04105 R36 2.78752 -0.00000 0.00001 -0.00001 0.00000 2.78752 R37 2.64774 -0.00002 0.00000 -0.00003 -0.00003 2.64771 R38 2.64673 -0.00006 -0.00006 -0.00004 -0.00010 2.64663 R39 2.61853 0.00003 0.00008 -0.00002 0.00006 2.61859 R40 2.04960 0.00001 -0.00003 0.00004 0.00002 2.04961 R41 2.64565 -0.00003 -0.00005 -0.00001 -0.00006 2.64560 R42 2.04863 0.00000 -0.00003 0.00002 -0.00000 2.04863 R43 2.64355 -0.00002 -0.00001 -0.00003 -0.00003 2.64352 R44 2.71768 0.00005 0.00002 0.00007 0.00009 2.71778 R45 2.62068 0.00004 0.00006 0.00002 0.00008 2.62076 R46 2.04892 0.00000 -0.00003 0.00002 -0.00001 2.04891 R47 2.04739 0.00002 0.00000 0.00002 0.00003 2.04742 A1 1.55310 -0.00001 -0.00009 0.00006 -0.00003 1.55307 A2 1.87032 0.00002 0.00011 -0.00000 0.00011 1.87043 A3 1.79456 -0.00002 -0.00013 -0.00000 -0.00013 1.79443 A4 1.79447 -0.00001 -0.00001 -0.00009 -0.00010 1.79437 A5 1.91139 0.00002 0.00002 0.00007 0.00009 1.91148 A6 2.09685 0.00001 -0.00001 0.00003 0.00002 2.09687 A7 2.27493 -0.00003 -0.00002 -0.00009 -0.00011 2.27482 A8 1.94974 0.00001 -0.00004 0.00006 0.00001 1.94975 A9 1.99939 0.00002 0.00006 0.00006 0.00012 1.99951 A10 2.15901 -0.00002 -0.00004 -0.00008 -0.00012 2.15889 A11 2.12478 0.00000 -0.00002 0.00002 -0.00000 2.12478 A12 1.92494 0.00000 0.00006 -0.00004 0.00002 1.92496 A13 2.21650 -0.00001 0.00004 -0.00008 -0.00005 2.21645 A14 2.14173 0.00001 -0.00009 0.00012 0.00003 2.14176 A15 1.92567 -0.00001 -0.00001 0.00000 -0.00001 1.92566 A16 1.88734 0.00000 0.00004 -0.00006 -0.00001 1.88732 A17 1.90355 -0.00001 -0.00004 -0.00003 -0.00007 1.90348 A18 1.96118 -0.00000 0.00001 0.00003 0.00004 1.96122 A19 1.87399 0.00001 -0.00001 0.00005 0.00004 1.87404 A20 1.91158 -0.00000 0.00000 0.00000 0.00001 1.91158 A21 1.97895 -0.00001 -0.00006 -0.00000 -0.00006 1.97889 A22 2.00920 0.00000 -0.00000 -0.00008 -0.00008 2.00912 A23 2.00086 0.00001 -0.00000 0.00001 0.00001 2.00087 A24 2.11820 0.00001 0.00004 0.00009 0.00012 2.11832 A25 2.10616 0.00000 0.00012 0.00001 0.00012 2.10629 A26 2.03544 0.00000 -0.00009 -0.00012 -0.00021 2.03524 A27 2.14708 -0.00001 -0.00024 0.00008 -0.00017 2.14692 A28 1.94478 0.00000 0.00003 0.00004 0.00007 1.94486 A29 2.07653 0.00001 0.00020 0.00000 0.00020 2.07673 A30 2.10594 -0.00000 0.00008 -0.00001 0.00007 2.10601 A31 2.10079 -0.00001 0.00007 -0.00005 0.00002 2.10080 A32 2.08467 0.00001 -0.00002 0.00006 0.00003 2.08470 A33 2.09763 -0.00000 -0.00004 -0.00001 -0.00005 2.09758 A34 2.11117 -0.00003 -0.00010 -0.00005 -0.00015 2.11102 A35 2.07447 0.00001 0.00011 -0.00003 0.00008 2.07455 A36 2.08018 0.00002 -0.00005 0.00009 0.00005 2.08022 A37 2.01014 0.00000 0.00000 0.00006 0.00007 2.01021 A38 2.06771 0.00002 0.00003 0.00005 0.00007 2.06779 A39 2.18391 -0.00002 -0.00006 -0.00010 -0.00016 2.18374 A40 2.16491 -0.00001 -0.00005 -0.00003 -0.00008 2.16483 A41 2.06281 0.00002 -0.00010 0.00007 -0.00003 2.06278 A42 2.13395 -0.00001 0.00001 -0.00007 -0.00006 2.13389 A43 2.07624 -0.00000 0.00011 0.00001 0.00012 2.07635 A44 2.18324 0.00000 0.00006 0.00001 0.00007 2.18331 A45 2.03371 -0.00001 -0.00008 -0.00003 -0.00011 2.03360 A46 2.13241 -0.00000 0.00002 -0.00002 0.00000 2.13241 A47 1.93718 -0.00001 -0.00011 -0.00003 -0.00014 1.93704 A48 1.94706 0.00000 0.00002 0.00001 0.00003 1.94709 A49 1.99304 0.00001 0.00006 -0.00005 0.00001 1.99305 A50 2.19255 0.00002 -0.00001 0.00005 0.00004 2.19259 A51 2.09753 -0.00003 -0.00005 -0.00000 -0.00005 2.09748 A52 1.93237 0.00001 0.00009 -0.00006 0.00003 1.93240 A53 2.10152 -0.00002 -0.00008 -0.00002 -0.00010 2.10143 A54 2.24928 0.00001 -0.00001 0.00008 0.00006 2.24934 A55 1.99645 -0.00001 -0.00003 -0.00000 -0.00003 1.99642 A56 2.07824 -0.00001 -0.00001 -0.00000 -0.00001 2.07823 A57 2.20847 0.00002 0.00004 0.00001 0.00004 2.20851 A58 2.11689 0.00001 0.00002 0.00001 0.00003 2.11692 A59 2.08714 -0.00001 -0.00000 -0.00001 -0.00001 2.08713 A60 2.07915 -0.00001 -0.00002 -0.00000 -0.00002 2.07913 A61 2.10667 0.00001 0.00001 -0.00000 0.00001 2.10668 A62 2.10014 -0.00001 0.00002 -0.00002 0.00001 2.10015 A63 2.07633 -0.00000 -0.00003 0.00002 -0.00001 2.07632 A64 2.08751 0.00001 -0.00002 0.00003 0.00001 2.08752 A65 2.10310 -0.00000 -0.00001 -0.00000 -0.00001 2.10309 A66 2.09257 -0.00001 0.00003 -0.00003 0.00001 2.09258 A67 2.09910 -0.00002 0.00004 -0.00005 -0.00001 2.09909 A68 2.09110 0.00001 -0.00001 0.00004 0.00002 2.09112 A69 2.09298 0.00000 -0.00002 0.00001 -0.00001 2.09297 A70 2.08818 0.00001 -0.00004 0.00003 -0.00001 2.08817 A71 2.09205 -0.00001 0.00004 -0.00002 0.00002 2.09207 A72 2.10295 -0.00000 0.00000 -0.00001 -0.00001 2.10295 A73 2.10573 0.00001 0.00004 -0.00001 0.00003 2.10576 A74 2.07726 -0.00000 -0.00000 0.00001 0.00001 2.07727 A75 2.10019 -0.00000 -0.00003 0.00000 -0.00003 2.10016 A76 3.14137 -0.00000 0.00013 -0.00010 0.00003 3.14140 A77 3.14185 -0.00001 -0.00013 -0.00003 -0.00016 3.14169 D1 0.00968 0.00000 0.00006 -0.00002 0.00004 0.00972 D2 3.13891 0.00000 0.00013 -0.00004 0.00009 3.13901 D3 -0.01093 -0.00000 -0.00005 -0.00001 -0.00006 -0.01099 D4 3.12605 -0.00000 -0.00005 0.00005 -0.00000 3.12605 D5 -0.89031 0.00001 -0.00004 0.00019 0.00014 -0.89017 D6 1.65782 0.00001 -0.00006 0.00022 0.00016 1.65798 D7 2.87818 0.00000 -0.00017 0.00016 -0.00001 2.87817 D8 -0.00711 -0.00000 0.00002 -0.00016 -0.00013 -0.00724 D9 3.13416 0.00000 -0.00003 0.00005 0.00002 3.13418 D10 0.00608 0.00000 0.00003 0.00007 0.00010 0.00617 D11 -3.12846 0.00001 -0.00008 0.00022 0.00014 -3.12832 D12 -0.00097 -0.00000 0.00008 -0.00012 -0.00004 -0.00100 D13 3.13493 -0.00001 0.00006 -0.00039 -0.00033 3.13461 D14 0.00510 0.00000 -0.00007 0.00017 0.00011 0.00521 D15 -3.13617 -0.00000 -0.00001 -0.00003 -0.00004 -3.13621 D16 -0.00343 -0.00000 -0.00007 0.00003 -0.00004 -0.00347 D17 3.13147 -0.00000 0.00004 -0.00012 -0.00008 3.13139 D18 -3.13856 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-0.87312 0.00000 0.00039 -0.00006 0.00033 -0.87279 D37 2.90324 0.00000 0.00043 -0.00004 0.00039 2.90363 D38 1.59978 0.00001 0.00047 -0.00003 0.00044 1.60022 D39 -0.04173 -0.00000 -0.00033 -0.00002 -0.00035 -0.04207 D40 -2.56201 0.00001 0.00019 -0.00003 0.00016 -2.56185 D41 2.45495 -0.00000 -0.00038 -0.00002 -0.00041 2.45454 D42 -0.06534 0.00000 0.00014 -0.00003 0.00010 -0.06523 D43 0.07294 0.00001 0.00009 0.00011 0.00021 0.07315 D44 2.66455 0.00001 0.00009 0.00010 0.00019 2.66474 D45 -2.39219 0.00001 0.00003 0.00009 0.00012 -2.39207 D46 0.19942 0.00001 0.00003 0.00008 0.00010 0.19953 D47 -2.88445 0.00001 0.00089 0.00009 0.00098 -2.88347 D48 0.27208 0.00000 0.00068 0.00012 0.00080 0.27288 D49 -0.29478 -0.00000 0.00034 0.00012 0.00046 -0.29432 D50 2.86175 -0.00000 0.00013 0.00015 0.00028 2.86203 D51 2.27988 0.00000 0.00088 0.00017 0.00104 2.28092 D52 -0.84678 0.00000 0.00067 0.00020 0.00087 -0.84591 D53 0.08858 -0.00000 -0.00122 -0.00013 -0.00135 0.08723 D54 3.08078 -0.00001 -0.00103 -0.00011 -0.00113 3.07965 D55 -2.45981 0.00000 -0.00069 -0.00009 -0.00078 -2.46059 D56 0.53240 -0.00000 -0.00050 -0.00007 -0.00057 0.53183 D57 1.25958 -0.00001 -0.00128 -0.00014 -0.00142 1.25816 D58 -2.03140 -0.00001 -0.00109 -0.00012 -0.00121 -2.03261 D59 -0.19734 -0.00001 -0.00034 -0.00022 -0.00055 -0.19789 D60 -2.55257 -0.00000 -0.00025 -0.00017 -0.00042 -2.55299 D61 2.32408 -0.00000 0.00024 -0.00014 0.00009 2.32417 D62 -0.03116 0.00000 0.00033 -0.00010 0.00023 -0.03093 D63 3.13626 0.00000 -0.00004 -0.00002 -0.00006 3.13620 D64 -0.20677 0.00000 -0.00021 0.00002 -0.00018 -0.20695 D65 -0.02037 0.00000 0.00017 -0.00005 0.00012 -0.02026 D66 2.91978 0.00000 0.00000 -0.00001 -0.00000 2.91978 D67 -2.82661 -0.00000 0.00003 -0.00019 -0.00016 -2.82677 D68 0.52444 0.00000 0.00020 -0.00023 -0.00003 0.52441 D69 0.51215 0.00000 0.00022 -0.00023 -0.00001 0.51214 D70 -2.41998 0.00001 0.00039 -0.00027 0.00011 -2.41987 D71 -0.27693 0.00000 -0.00042 0.00032 -0.00010 -0.27703 D72 2.63927 0.00001 -0.00059 0.00039 -0.00020 2.63907 D73 2.73062 -0.00000 0.00077 -0.00013 0.00064 2.73126 D74 -0.25521 0.00000 0.00058 -0.00016 0.00041 -0.25480 D75 -0.13130 -0.00001 0.00033 -0.00013 0.00020 -0.13109 D76 2.99726 -0.00001 0.00041 -0.00015 0.00026 2.99752 D77 1.18581 0.00001 0.00050 -0.00005 0.00045 1.18626 D78 -1.96882 0.00001 0.00058 -0.00007 0.00051 -1.96831 D79 -2.74601 -0.00000 0.00036 -0.00011 0.00025 -2.74575 D80 0.38255 -0.00000 0.00044 -0.00013 0.00031 0.38286 D81 0.01050 0.00000 0.00004 0.00004 0.00007 0.01057 D82 -3.13908 0.00000 -0.00003 0.00007 0.00003 -3.13905 D83 -3.12598 0.00000 0.00004 -0.00003 0.00001 -3.12598 D84 0.00763 -0.00000 -0.00003 -0.00001 -0.00003 0.00759 D85 -3.01293 -0.00000 -0.00000 -0.00001 -0.00001 -3.01295 D86 0.12947 -0.00000 -0.00002 0.00002 -0.00000 0.12947 D87 0.13698 0.00000 0.00007 -0.00004 0.00003 0.13701 D88 -3.00381 0.00000 0.00005 -0.00001 0.00004 -3.00376 D89 -3.13345 -0.00000 -0.00000 0.00000 0.00000 -3.13345 D90 0.01752 0.00000 0.00002 0.00001 0.00002 0.01755 D91 0.00734 -0.00000 0.00002 -0.00003 -0.00001 0.00733 D92 -3.12487 0.00000 0.00004 -0.00002 0.00001 -3.12486 D93 3.13498 0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00002 -0.00001 0.00000 -0.00523 D95 -0.00582 0.00000 -0.00002 0.00002 0.00001 -0.00581 D96 3.13715 0.00000 -0.00000 0.00001 0.00001 3.13716 D97 -0.00379 -0.00000 -0.00002 0.00002 0.00000 -0.00378 D98 -3.14080 0.00000 0.00000 0.00000 0.00001 -3.14079 D99 3.12855 -0.00000 -0.00003 0.00001 -0.00002 3.12853 D100 -0.00846 -0.00000 -0.00002 0.00000 -0.00001 -0.00848 D101 -0.00136 0.00000 0.00001 -0.00000 0.00001 -0.00135 D102 -3.14033 0.00000 0.00001 -0.00001 -0.00000 -3.14033 D103 3.13569 0.00000 -0.00001 0.00001 0.00000 3.13569 D104 -0.00329 0.00000 -0.00001 0.00000 -0.00001 -0.00329 D105 0.00285 -0.00000 -0.00001 0.00000 -0.00001 0.00284 D106 -3.14007 -0.00000 0.00001 -0.00001 0.00000 -3.14007 D107 -3.14136 -0.00000 -0.00001 0.00001 -0.00000 -3.14136 D108 -0.00110 -0.00000 0.00001 -0.00000 0.00001 -0.00109 D109 0.00078 0.00000 0.00001 -0.00001 0.00000 0.00078 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13947 -0.00000 -0.00001 -0.00000 -0.00001 -3.13948 D112 0.00072 -0.00000 -0.00002 0.00001 -0.00001 0.00071 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003400 0.000006 NO RMS Displacement 0.000713 0.000004 NO Predicted change in Energy=-1.069771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.603531 5.320095 7.275985 2 9 0 -1.119931 7.952581 3.831973 3 9 0 3.884105 9.618334 3.851156 4 8 0 3.103782 5.631838 4.900391 5 1 0 3.261081 5.388541 3.966422 6 7 0 5.285757 7.423526 0.957682 7 7 0 4.381855 6.025065 2.472956 8 7 0 4.961210 7.076963 3.090783 9 7 0 2.044337 7.546129 8.476547 10 7 0 -0.358817 9.391942 15.465273 11 6 0 4.599278 6.279811 1.195125 12 6 0 5.491413 7.899535 2.173011 13 6 0 4.931948 7.178755 4.541484 14 6 0 3.527299 6.935409 5.058539 15 6 0 2.413636 8.013618 4.917033 16 6 0 1.054534 7.524703 4.577601 17 6 0 0.110289 8.382601 4.147816 18 6 0 0.345609 9.813851 4.264881 19 6 0 1.634732 10.187961 4.204901 20 6 0 2.660053 9.353414 4.354554 21 6 0 3.057248 7.587982 6.290745 22 6 0 2.273945 6.928148 7.355853 23 6 0 0.973218 5.537385 8.855489 24 6 0 1.307410 6.770565 9.344546 25 6 0 0.949119 7.317557 10.666789 26 6 0 0.335743 6.520393 11.642187 27 6 0 -0.004361 7.049366 12.876963 28 6 0 0.272358 8.393585 13.153497 29 6 0 0.889946 9.198896 12.190713 30 6 0 1.224425 8.659629 10.957563 31 6 0 -0.077310 8.946788 14.434152 32 1 0 4.249997 5.617786 0.416214 33 1 0 6.000504 8.815740 2.434766 34 1 0 0.823309 6.472885 4.691468 35 1 0 -0.476773 10.450393 4.585800 36 1 0 3.683435 8.380317 6.688722 37 1 0 0.395867 4.755176 9.326001 38 1 0 0.127734 5.474632 11.443456 39 1 0 -0.478178 6.429342 13.629499 40 1 0 1.102518 10.238735 12.412335 41 1 0 1.702541 9.273390 10.203531 42 1 0 5.311255 8.158980 4.819682 43 1 0 5.575352 6.403659 4.966917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119419 0.000000 3 F 5.950238 5.274038 0.000000 4 O 2.826904 4.936307 4.195468 0.000000 5 H 3.702075 5.077957 4.276984 0.977872 0.000000 6 N 7.609478 7.040901 3.892814 4.849341 4.158484 7 N 5.593313 5.985975 3.880563 2.771378 1.972749 8 N 5.645928 6.188404 2.863021 2.968687 2.551068 9 N 2.567272 5.634701 5.391941 4.192353 5.145568 10 N 9.353887 11.746690 12.366947 11.736469 12.702537 11 C 6.846342 6.516171 4.325703 4.047884 3.203938 12 C 6.914440 6.816512 2.890307 4.275726 3.807334 13 C 4.691531 6.142268 2.743370 2.421560 2.515424 14 C 3.350700 4.912826 2.963642 1.379737 1.912169 15 C 3.670966 3.696914 2.423528 2.479810 2.917680 16 C 3.527459 2.338235 3.594090 2.808300 3.131385 17 C 4.625381 1.340939 3.982051 4.134497 4.350263 18 C 5.553643 2.408224 3.567962 5.049814 5.307769 19 C 5.755750 3.567095 2.347188 4.837363 5.073097 20 C 5.091037 4.064935 1.349777 3.787474 4.028907 21 C 2.868327 4.860794 3.279881 2.400365 3.206488 22 C 1.744038 4.998559 4.702406 2.897989 3.851372 23 C 1.714451 5.954004 7.083132 4.493443 5.399949 24 C 2.543717 6.138209 6.702722 4.926882 5.886512 25 C 3.989444 7.169305 7.769206 6.382442 7.345827 26 C 4.702311 8.072769 9.104301 7.341893 8.291928 27 C 6.078376 9.158174 10.158000 8.677306 9.634271 28 C 6.764874 9.435241 10.053769 9.151938 10.117564 29 C 6.301496 8.686855 8.870690 8.412715 9.369101 30 C 4.985001 7.534584 7.648139 7.027719 7.982733 31 C 8.198627 10.699612 11.320053 10.583045 11.548997 32 H 7.358591 6.778998 5.285555 4.628374 3.692491 33 H 7.415545 7.307382 2.670105 4.960598 4.647161 34 H 2.935541 2.589288 4.468607 2.439584 2.764819 35 H 6.155056 2.687187 4.499920 6.011474 6.322778 36 H 3.746443 5.605024 3.102376 3.329904 4.066942 37 H 2.445435 6.534936 8.111230 5.261879 6.110294 38 H 4.423763 8.101331 9.429932 7.189804 8.107485 39 H 6.777248 9.935976 11.172071 9.469096 10.413471 40 H 7.129245 9.153600 9.023077 9.036474 9.975832 41 H 4.920251 7.092787 6.725390 6.583895 7.511499 42 H 5.276354 6.509864 2.259317 3.356470 3.550577 43 H 4.720303 6.965204 3.799918 2.590133 2.717959 6 7 8 9 10 6 N 0.000000 7 N 2.251396 0.000000 8 N 2.185305 1.350501 0.000000 9 N 8.188722 6.619723 6.142859 0.000000 10 N 15.690955 14.234119 13.667107 7.617380 0.000000 11 C 1.354886 1.320991 2.088053 7.819871 15.424175 12 C 1.321327 2.198800 1.341658 7.193177 14.599202 13 C 3.609534 2.431545 1.454562 4.894689 12.337729 14 C 4.488592 2.871277 2.438893 3.775570 11.377019 15 C 4.926840 3.715070 3.271490 3.609026 10.993254 16 C 5.569317 4.213016 4.203952 4.022679 11.136676 17 C 6.154855 5.158430 5.133560 4.814367 11.372056 18 C 6.407517 5.818691 5.492980 5.076058 11.230451 19 C 5.613957 5.279775 4.688819 5.039248 11.463153 20 C 4.707178 4.193199 3.474862 4.542710 11.513607 21 C 5.782289 4.332760 3.758453 2.409454 9.954684 22 C 7.088935 5.394583 5.043248 1.300221 8.874932 23 C 9.194067 7.252129 7.176783 2.307801 7.766671 24 C 9.305540 7.564835 7.249391 1.377673 6.863763 25 C 10.634115 8.977366 8.576165 2.459452 5.388805 26 C 11.810036 10.034500 9.738133 3.740683 4.831583 27 C 13.045865 11.337171 10.973922 4.879303 3.508939 28 C 13.221690 11.686394 11.179313 5.072667 2.596037 29 C 12.192460 10.802844 10.192474 4.226025 3.509903 30 C 10.863700 9.428619 8.851814 2.840349 4.833466 31 C 14.584171 13.095451 12.552089 6.477368 1.157851 32 H 2.150973 2.100821 3.128633 8.576270 16.185166 33 H 2.151953 3.226353 2.129281 7.332550 14.510930 34 H 5.895619 4.217296 4.477648 4.119415 11.224669 35 H 7.451974 6.903180 6.571663 5.470708 10.931476 36 H 6.027247 4.879312 4.034427 2.564923 9.715505 37 H 10.052854 8.029007 8.069138 3.350887 7.730447 38 H 11.847145 9.943359 9.782489 4.094755 5.635341 39 H 13.956586 12.175870 11.877326 5.844930 3.487308 40 H 12.515350 11.282745 10.572495 4.860821 3.488981 41 H 10.086979 8.802961 8.126155 2.466319 5.652361 42 H 3.931486 3.305223 2.069392 4.941761 12.124295 43 H 4.147042 2.790629 2.085758 5.107916 12.424157 11 12 13 14 15 11 C 0.000000 12 C 2.091811 0.000000 13 C 3.480932 2.538147 0.000000 14 C 4.062624 3.621264 1.516443 0.000000 15 C 4.651421 4.124971 2.679539 1.556537 0.000000 16 C 5.055305 5.060478 3.892984 2.587110 1.483715 17 C 5.769847 5.752364 4.985240 3.820961 2.456267 18 C 6.325072 5.875357 5.296673 4.363310 2.818310 19 C 5.755078 4.923358 4.476634 3.858705 2.416938 20 C 4.815560 3.858690 3.150491 2.663542 1.473823 21 C 5.482200 4.793533 2.596513 1.471439 1.575591 22 C 6.616802 6.177179 3.879233 2.616983 2.673126 23 C 8.507684 8.405317 6.080812 4.784833 4.870110 24 C 8.802857 8.379222 6.031027 4.829589 4.729882 25 C 10.203577 9.649631 7.307636 6.184295 5.974027 26 C 11.286130 10.869603 8.484016 7.328212 7.195489 27 C 12.579787 12.062376 9.688348 8.579823 8.374782 28 C 12.891584 12.167731 9.866831 8.845861 8.518731 29 C 11.965916 11.100279 8.884225 7.933909 7.525486 30 C 10.599922 9.795574 7.556771 6.563128 6.190279 31 C 14.291783 13.507146 11.228690 10.244070 9.881861 32 H 1.080267 3.135894 4.463131 4.879509 5.419374 33 H 3.151362 1.080334 2.873986 4.066519 4.435163 34 H 5.149722 5.492645 4.171530 2.767713 2.225731 35 H 7.393019 6.924425 6.321380 5.348943 3.795003 36 H 5.952352 4.887901 2.759197 2.183949 2.210371 37 H 9.279241 9.328282 7.024341 5.724554 5.841904 38 H 11.210321 10.981364 8.580310 7.379571 7.366546 39 H 13.431923 13.001869 10.602976 9.474244 9.315556 40 H 12.398637 11.383234 9.272449 8.418423 7.927782 41 H 9.924917 8.985114 6.846557 5.938589 5.480852 42 H 4.144345 2.665452 1.087248 2.176390 2.902896 43 H 3.898008 3.170269 1.093496 2.117940 3.548367 16 17 18 19 20 16 C 0.000000 17 C 1.346218 0.000000 18 C 2.416726 1.455182 0.000000 19 C 2.751087 2.363580 1.343650 0.000000 20 C 2.443690 2.736149 2.361502 1.330469 0.000000 21 C 2.636234 3.729360 4.051124 3.624113 2.650160 22 C 3.092172 4.133805 4.647566 4.578589 3.877988 23 C 4.717666 5.567952 6.305215 6.610101 6.137256 24 C 4.832849 5.571154 5.999137 6.180752 5.779340 25 C 6.093622 6.658450 6.897835 7.103892 6.849548 26 C 7.171728 7.725558 8.079085 8.393549 8.157085 27 C 8.380132 8.831119 9.051675 9.367074 9.221670 28 C 8.655215 9.007146 9.001668 9.227851 9.167538 29 C 7.796762 8.121724 7.968268 8.081223 8.035083 30 C 6.482348 6.905845 6.848105 6.935604 6.792797 31 C 10.022724 10.303504 10.214927 10.445534 10.452598 32 H 5.582514 6.221434 6.903872 6.486930 5.656267 33 H 5.542665 6.149535 6.026888 4.906764 3.890153 34 H 1.082937 2.109732 3.401798 3.833660 3.432869 35 H 3.302216 2.193681 1.088342 2.161575 3.331143 36 H 3.478509 4.384470 4.367048 3.692442 2.728107 37 H 5.536373 6.328773 7.155952 7.568065 7.140421 38 H 7.225075 7.853849 8.390961 8.768306 8.468183 39 H 9.245857 9.698651 9.991477 10.364105 10.218772 40 H 8.291642 8.528307 8.193562 8.224829 8.254547 41 H 5.926964 6.324591 6.115630 6.068328 5.927374 42 H 4.310520 5.248948 5.263463 4.244001 2.944807 43 H 4.673981 5.869757 6.282712 5.516348 4.192256 21 22 23 24 25 21 C 0.000000 22 C 1.477632 0.000000 23 C 3.889221 2.423845 0.000000 24 C 3.613281 2.216737 1.368062 0.000000 25 C 4.864883 3.587353 2.539764 1.475093 0.000000 26 C 6.097891 4.721817 3.022973 2.507166 1.401109 27 C 7.282982 5.973946 4.406132 3.778419 2.421967 28 C 7.449964 6.306072 5.207875 4.267744 2.792769 29 C 6.488595 5.517937 4.953516 3.764537 2.421834 30 C 5.127071 4.131808 3.772298 2.485413 1.400535 31 C 8.831018 7.726942 6.621866 5.705917 4.230954 32 H 6.309869 7.333513 9.053458 9.471157 10.902261 33 H 5.003871 6.455024 8.789022 8.599589 9.773804 34 H 2.965066 3.067663 4.270446 4.687654 6.036038 35 H 4.856906 5.257932 6.668610 6.274560 6.987578 36 H 1.085491 2.130849 4.485802 3.910268 4.942768 37 H 4.931584 3.482882 1.080077 2.212024 2.944418 38 H 6.292752 4.840189 2.723298 2.734319 2.162004 39 H 8.227939 6.868888 5.068857 4.654630 3.406429 40 H 6.951354 6.156318 5.896657 4.634816 3.406427 41 H 4.470539 3.733086 4.038176 2.675466 2.146516 42 H 2.751475 4.143955 6.479125 6.199424 7.343356 43 H 3.081556 4.108696 6.086958 6.124833 7.397687 26 27 28 29 30 26 C 0.000000 27 C 1.385696 0.000000 28 C 2.407680 1.399989 0.000000 29 C 2.789695 2.427180 1.398890 0.000000 30 C 2.415533 2.790513 2.408181 1.386847 0.000000 31 C 3.721971 2.455681 1.438186 2.456045 3.723392 32 H 11.923027 13.244593 13.629565 12.757473 11.380990 33 H 11.051459 12.174480 12.160636 11.020123 9.771048 34 H 6.967961 8.247406 8.694744 7.979615 6.648811 35 H 8.117739 8.974048 8.842911 7.827443 6.833759 36 H 6.261244 7.325681 7.309510 6.224593 4.934344 37 H 2.912787 4.246507 5.282329 5.310117 4.311990 38 H 1.084610 2.133583 3.386066 3.874210 3.403385 39 H 2.149457 1.084086 2.155953 3.407682 3.874568 40 H 3.873905 3.407805 2.154777 1.084236 2.150534 41 H 3.393650 3.873892 3.394375 2.148198 1.083449 42 H 8.601585 9.716316 9.741560 8.658031 7.390968 43 H 8.486835 9.701493 9.954981 9.052602 7.740013 31 32 33 34 35 31 C 0.000000 32 H 15.043617 0.000000 33 H 13.451478 4.167222 0.000000 34 H 10.092136 5.545375 6.114330 0.000000 35 H 9.970478 7.942411 7.018130 4.185923 0.000000 36 H 8.628776 6.877276 4.863594 3.975883 5.100472 37 H 6.624705 9.745908 9.766743 4.961061 7.460999 38 H 4.587175 11.773428 11.260947 6.860734 8.494178 39 H 2.673143 14.057210 13.152576 9.032395 9.897340 40 H 2.673736 13.235057 11.205671 8.594846 7.987090 41 H 4.601380 10.753815 8.890199 6.244895 6.139515 42 H 11.049675 5.193695 2.567922 4.795938 6.229490 43 H 11.315857 4.804483 3.522880 4.760523 7.290372 36 37 38 39 40 36 H 0.000000 37 H 5.559226 0.000000 38 H 6.610107 2.252361 0.000000 39 H 8.324645 4.699668 2.461175 0.000000 40 H 6.547870 6.332001 4.958387 4.300182 0.000000 41 H 4.132239 4.784529 4.295113 4.957964 2.484097 42 H 2.488393 7.486911 8.828873 10.682793 8.926771 43 H 3.232822 6.967508 8.513823 10.568169 9.494646 41 42 43 41 H 0.000000 42 H 6.576515 0.000000 43 H 7.117313 1.781172 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266490 0.0637171 0.0617942 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4231795801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000691 -0.000281 0.000182 Rot= 1.000000 0.000005 0.000005 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2867 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2156 426. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940036 A.U. after 7 cycles NFock= 7 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 0.000007484 0.000016534 -0.000009557 2 9 -0.000020463 -0.000009790 -0.000002663 3 9 -0.000004808 0.000004022 0.000002785 4 8 -0.000008334 0.000047784 0.000031774 5 1 0.000011531 -0.000017384 -0.000041455 6 7 -0.000029879 -0.000026535 0.000017855 7 7 0.000003506 0.000021774 0.000002681 8 7 0.000017841 -0.000016126 0.000018329 9 7 -0.000005469 -0.000010423 0.000009668 10 7 0.000002378 -0.000013619 -0.000017302 11 6 0.000007636 -0.000000639 -0.000040613 12 6 -0.000000269 0.000016015 0.000025094 13 6 -0.000027235 0.000016349 -0.000001561 14 6 0.000036288 -0.000049001 -0.000010106 15 6 -0.000039526 0.000042120 0.000018685 16 6 0.000004385 -0.000024407 -0.000003553 17 6 0.000037689 0.000043676 0.000009471 18 6 -0.000008663 -0.000037459 -0.000006913 19 6 -0.000007604 0.000012652 0.000010828 20 6 0.000013663 -0.000008437 -0.000011231 21 6 -0.000012462 -0.000002349 -0.000000435 22 6 0.000000767 -0.000026251 0.000001935 23 6 0.000002750 0.000009109 0.000010883 24 6 0.000007463 0.000010850 -0.000014022 25 6 0.000000945 0.000005182 0.000005672 26 6 0.000003324 0.000012753 0.000002355 27 6 0.000008891 0.000005200 -0.000015418 28 6 -0.000000276 -0.000007233 -0.000005728 29 6 -0.000007761 -0.000017400 0.000009178 30 6 -0.000001259 -0.000018023 -0.000008015 31 6 -0.000002277 0.000017243 0.000033108 32 1 -0.000000020 0.000000671 -0.000009984 33 1 0.000002576 0.000007565 -0.000006189 34 1 -0.000005320 0.000000205 0.000000774 35 1 0.000000601 0.000009483 -0.000002586 36 1 0.000000831 0.000009067 0.000000073 37 1 -0.000000639 -0.000008452 -0.000003847 38 1 0.000000349 -0.000009323 -0.000004115 39 1 -0.000001056 -0.000003142 0.000004796 40 1 -0.000000134 0.000001695 0.000003051 41 1 0.000002085 0.000000372 -0.000003829 42 1 0.000003606 0.000003294 -0.000000648 43 1 0.000006867 -0.000007622 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049001 RMS 0.000016016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045253 RMS 0.000007671 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= -1.37D-07 DEPred=-1.07D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.16D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00523 0.01054 0.01103 0.01136 Eigenvalues --- 0.01445 0.01496 0.01585 0.01716 0.01787 Eigenvalues --- 0.01816 0.01838 0.01907 0.02035 0.02067 Eigenvalues --- 0.02091 0.02137 0.02152 0.02161 0.02181 Eigenvalues --- 0.02182 0.02195 0.02206 0.02214 0.02216 Eigenvalues --- 0.02330 0.02378 0.02404 0.02484 0.02523 Eigenvalues --- 0.02536 0.02561 0.02632 0.02931 0.03499 Eigenvalues --- 0.04126 0.04741 0.05739 0.05888 0.06952 Eigenvalues --- 0.08201 0.09025 0.09200 0.11341 0.12750 Eigenvalues --- 0.13280 0.15454 0.15801 0.15980 0.15994 Eigenvalues --- 0.16000 0.16001 0.16007 0.16041 0.16105 Eigenvalues --- 0.16280 0.17639 0.18037 0.20412 0.21114 Eigenvalues --- 0.22002 0.22327 0.22940 0.23097 0.23353 Eigenvalues --- 0.23749 0.24039 0.24227 0.24604 0.24697 Eigenvalues --- 0.24998 0.25099 0.25848 0.25999 0.26557 Eigenvalues --- 0.29120 0.30092 0.30374 0.31574 0.33127 Eigenvalues --- 0.33384 0.34065 0.34394 0.34493 0.34942 Eigenvalues --- 0.35051 0.35170 0.35249 0.35291 0.35396 Eigenvalues --- 0.35438 0.35548 0.35612 0.35660 0.35789 Eigenvalues --- 0.35934 0.35977 0.37910 0.39907 0.41910 Eigenvalues --- 0.42494 0.43404 0.45602 0.45950 0.46417 Eigenvalues --- 0.46987 0.47653 0.47954 0.48598 0.49819 Eigenvalues --- 0.50340 0.51540 0.52029 0.53291 0.54856 Eigenvalues --- 0.55052 0.55735 0.57967 0.58748 0.60862 Eigenvalues --- 0.64271 0.69514 1.30205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.23430020D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75033 -0.57039 -0.31251 0.13257 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049400 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29575 -0.00002 -0.00004 -0.00001 -0.00005 3.29570 R2 3.23984 0.00001 -0.00000 0.00001 0.00001 3.23986 R3 2.53401 0.00002 0.00011 -0.00003 0.00007 2.53408 R4 2.55071 -0.00000 -0.00007 0.00004 -0.00003 2.55068 R5 1.84791 0.00005 -0.00005 0.00008 0.00003 1.84794 R6 2.60733 -0.00003 -0.00006 0.00000 -0.00006 2.60727 R7 2.56036 -0.00003 0.00002 -0.00005 -0.00003 2.56034 R8 2.49695 0.00002 0.00005 -0.00000 0.00005 2.49699 R9 2.55208 0.00001 -0.00008 0.00006 -0.00003 2.55205 R10 2.49631 0.00002 0.00001 0.00002 0.00003 2.49634 R11 2.53537 -0.00001 -0.00006 0.00003 -0.00003 2.53534 R12 2.74872 -0.00001 -0.00001 0.00001 -0.00000 2.74872 R13 2.45706 -0.00000 0.00001 -0.00000 0.00000 2.45706 R14 2.60342 -0.00002 -0.00004 -0.00001 -0.00005 2.60337 R15 2.18802 -0.00002 -0.00001 -0.00000 -0.00001 2.18801 R16 2.04141 0.00001 0.00001 0.00001 0.00001 2.04142 R17 2.04154 0.00000 0.00001 -0.00001 0.00000 2.04154 R18 2.86566 -0.00002 -0.00010 0.00003 -0.00006 2.86560 R19 2.05460 0.00000 -0.00001 0.00001 -0.00001 2.05459 R20 2.06641 0.00001 0.00004 -0.00001 0.00003 2.06644 R21 2.94143 0.00002 0.00027 0.00003 0.00030 2.94173 R22 2.78062 0.00001 -0.00000 -0.00001 -0.00001 2.78060 R23 2.80381 -0.00000 -0.00005 -0.00002 -0.00006 2.80375 R24 2.78512 0.00000 0.00003 -0.00004 -0.00000 2.78512 R25 2.97744 0.00000 -0.00010 0.00002 -0.00008 2.97735 R26 2.54398 0.00000 -0.00002 0.00003 0.00001 2.54399 R27 2.04645 0.00000 0.00001 -0.00001 0.00000 2.04645 R28 2.74990 -0.00002 -0.00009 -0.00002 -0.00012 2.74978 R29 2.53913 -0.00000 0.00004 0.00001 0.00005 2.53918 R30 2.05667 0.00000 -0.00001 0.00001 0.00000 2.05667 R31 2.51422 0.00000 0.00004 -0.00000 0.00004 2.51426 R32 2.79232 -0.00001 0.00001 -0.00001 -0.00000 2.79232 R33 2.05128 0.00001 0.00003 -0.00001 0.00002 2.05130 R34 2.58526 -0.00000 -0.00002 0.00002 0.00000 2.58526 R35 2.04105 0.00000 0.00001 -0.00001 0.00001 2.04106 R36 2.78752 -0.00000 0.00000 0.00001 0.00001 2.78753 R37 2.64771 -0.00001 -0.00003 0.00001 -0.00001 2.64770 R38 2.64663 -0.00002 -0.00009 0.00004 -0.00005 2.64658 R39 2.61859 -0.00000 0.00005 -0.00003 0.00002 2.61860 R40 2.04961 0.00001 0.00001 -0.00000 0.00001 2.04963 R41 2.64560 -0.00001 -0.00005 0.00003 -0.00003 2.64557 R42 2.04863 0.00000 -0.00000 0.00001 0.00000 2.04863 R43 2.64352 -0.00001 -0.00003 0.00001 -0.00002 2.64350 R44 2.71778 0.00002 0.00008 -0.00003 0.00005 2.71783 R45 2.62076 0.00001 0.00007 -0.00003 0.00004 2.62080 R46 2.04891 0.00000 -0.00001 0.00001 0.00000 2.04891 R47 2.04742 0.00000 0.00003 -0.00001 0.00001 2.04744 A1 1.55307 -0.00000 -0.00003 -0.00001 -0.00004 1.55303 A2 1.87043 0.00001 0.00009 0.00001 0.00010 1.87053 A3 1.79443 0.00003 -0.00012 0.00012 0.00001 1.79443 A4 1.79437 0.00002 -0.00009 0.00013 0.00004 1.79441 A5 1.91148 -0.00001 0.00008 -0.00009 -0.00001 1.91146 A6 2.09687 0.00001 0.00002 0.00002 0.00004 2.09692 A7 2.27482 -0.00000 -0.00010 0.00007 -0.00003 2.27479 A8 1.94975 0.00000 0.00001 -0.00003 -0.00001 1.94974 A9 1.99951 -0.00003 0.00011 -0.00014 -0.00003 1.99948 A10 2.15889 0.00001 -0.00011 0.00008 -0.00003 2.15886 A11 2.12478 0.00002 -0.00000 0.00006 0.00006 2.12484 A12 1.92496 -0.00001 0.00002 -0.00002 0.00001 1.92496 A13 2.21645 -0.00000 -0.00004 -0.00000 -0.00005 2.21640 A14 2.14176 0.00001 0.00002 0.00002 0.00004 2.14180 A15 1.92566 -0.00001 0.00001 -0.00002 -0.00002 1.92564 A16 1.88732 0.00000 -0.00002 0.00004 0.00002 1.88734 A17 1.90348 -0.00000 -0.00006 0.00001 -0.00005 1.90344 A18 1.96122 0.00000 0.00002 0.00003 0.00005 1.96127 A19 1.87404 0.00001 0.00005 -0.00005 0.00000 1.87404 A20 1.91158 -0.00000 0.00000 -0.00001 -0.00000 1.91158 A21 1.97889 -0.00000 -0.00004 0.00001 -0.00003 1.97886 A22 2.00912 -0.00000 -0.00006 0.00000 -0.00006 2.00906 A23 2.00087 0.00000 0.00000 0.00000 0.00001 2.00088 A24 2.11832 0.00000 0.00009 -0.00003 0.00006 2.11838 A25 2.10629 0.00000 0.00009 0.00001 0.00010 2.10638 A26 2.03524 -0.00000 -0.00016 -0.00002 -0.00018 2.03506 A27 2.14692 0.00000 -0.00014 -0.00001 -0.00015 2.14677 A28 1.94486 0.00000 0.00006 0.00001 0.00007 1.94493 A29 2.07673 0.00000 0.00017 0.00000 0.00017 2.07689 A30 2.10601 -0.00000 0.00005 0.00002 0.00007 2.10608 A31 2.10080 -0.00001 0.00001 -0.00002 -0.00002 2.10079 A32 2.08470 0.00001 0.00003 0.00002 0.00005 2.08475 A33 2.09758 0.00000 -0.00004 0.00000 -0.00004 2.09755 A34 2.11102 -0.00001 -0.00013 0.00002 -0.00011 2.11091 A35 2.07455 -0.00000 0.00007 -0.00004 0.00003 2.07458 A36 2.08022 0.00001 0.00005 0.00001 0.00006 2.08028 A37 2.01021 0.00000 0.00005 0.00002 0.00007 2.01028 A38 2.06779 0.00001 0.00007 -0.00002 0.00005 2.06784 A39 2.18374 -0.00001 -0.00013 0.00001 -0.00012 2.18362 A40 2.16483 -0.00000 -0.00006 -0.00003 -0.00009 2.16473 A41 2.06278 0.00000 -0.00002 -0.00001 -0.00003 2.06275 A42 2.13389 -0.00000 -0.00005 0.00001 -0.00004 2.13385 A43 2.07635 -0.00000 0.00009 0.00001 0.00010 2.07645 A44 2.18331 -0.00001 0.00006 -0.00006 0.00000 2.18332 A45 2.03360 0.00000 -0.00009 0.00003 -0.00006 2.03355 A46 2.13241 -0.00000 0.00001 0.00003 0.00004 2.13244 A47 1.93704 -0.00000 -0.00012 0.00001 -0.00011 1.93693 A48 1.94709 0.00000 0.00002 -0.00001 0.00002 1.94711 A49 1.99305 0.00001 0.00001 0.00003 0.00005 1.99310 A50 2.19259 0.00000 0.00004 -0.00003 0.00000 2.19259 A51 2.09748 -0.00001 -0.00005 -0.00000 -0.00005 2.09743 A52 1.93240 -0.00000 0.00003 -0.00001 0.00003 1.93243 A53 2.10143 -0.00001 -0.00009 0.00001 -0.00008 2.10135 A54 2.24934 0.00001 0.00006 -0.00001 0.00005 2.24940 A55 1.99642 -0.00000 -0.00003 0.00001 -0.00002 1.99640 A56 2.07823 -0.00000 -0.00001 -0.00001 -0.00001 2.07821 A57 2.20851 0.00000 0.00004 -0.00001 0.00003 2.20854 A58 2.11692 0.00000 0.00002 -0.00001 0.00002 2.11694 A59 2.08713 -0.00000 -0.00001 0.00000 -0.00000 2.08713 A60 2.07913 -0.00000 -0.00002 0.00000 -0.00001 2.07912 A61 2.10668 0.00000 0.00001 0.00000 0.00001 2.10668 A62 2.10015 -0.00000 0.00000 -0.00001 -0.00001 2.10014 A63 2.07632 0.00000 -0.00001 0.00001 -0.00000 2.07632 A64 2.08752 0.00001 0.00001 0.00000 0.00001 2.08753 A65 2.10309 0.00000 -0.00001 0.00001 -0.00000 2.10308 A66 2.09258 -0.00001 0.00001 -0.00002 -0.00001 2.09257 A67 2.09909 -0.00001 -0.00001 -0.00001 -0.00002 2.09907 A68 2.09112 0.00001 0.00002 0.00000 0.00002 2.09114 A69 2.09297 0.00000 -0.00001 0.00001 -0.00000 2.09297 A70 2.08817 0.00001 -0.00001 0.00002 0.00001 2.08818 A71 2.09207 -0.00000 0.00002 -0.00002 -0.00000 2.09206 A72 2.10295 -0.00000 -0.00001 -0.00000 -0.00001 2.10294 A73 2.10576 -0.00000 0.00002 -0.00002 0.00001 2.10577 A74 2.07727 -0.00000 0.00001 -0.00000 0.00000 2.07727 A75 2.10016 0.00000 -0.00003 0.00002 -0.00001 2.10015 A76 3.14140 -0.00001 0.00003 -0.00004 -0.00002 3.14139 A77 3.14169 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0.00034 -3.13794 D19 -0.00342 0.00000 0.00022 0.00006 0.00028 -0.00314 D20 -0.84066 0.00000 -0.00021 -0.00005 -0.00026 -0.84092 D21 -2.99197 -0.00000 -0.00023 -0.00009 -0.00032 -2.99229 D22 1.21373 0.00000 -0.00019 -0.00011 -0.00030 1.21344 D23 2.29354 -0.00001 -0.00055 -0.00012 -0.00066 2.29287 D24 0.14222 -0.00001 -0.00057 -0.00016 -0.00072 0.14150 D25 -1.93526 -0.00001 -0.00052 -0.00018 -0.00070 -1.93596 D26 -0.00553 0.00000 0.00003 -0.00001 0.00002 -0.00551 D27 -3.13556 -0.00000 -0.00003 -0.00004 -0.00007 -3.13563 D28 -0.00331 0.00000 -0.00003 0.00007 0.00003 -0.00328 D29 -3.13753 0.00000 -0.00002 0.00003 0.00002 -3.13752 D30 1.19966 -0.00000 0.00020 -0.00019 0.00001 1.19966 D31 -1.30710 -0.00000 0.00023 -0.00017 0.00007 -1.30703 D32 -2.61052 0.00000 0.00028 -0.00016 0.00012 -2.61040 D33 -2.97584 -0.00000 0.00019 -0.00014 0.00005 -2.97580 D34 0.80058 -0.00000 0.00022 -0.00012 0.00011 0.80069 D35 -0.50283 0.00000 0.00027 -0.00012 0.00016 -0.50267 D36 -0.87279 -0.00000 0.00024 -0.00017 0.00007 -0.87272 D37 2.90363 -0.00000 0.00027 -0.00014 0.00013 2.90376 D38 1.60022 0.00000 0.00032 -0.00014 0.00018 1.60040 D39 -0.04207 -0.00000 -0.00029 -0.00000 -0.00029 -0.04237 D40 -2.56185 0.00000 0.00012 0.00003 0.00014 -2.56171 D41 2.45454 -0.00000 -0.00032 -0.00003 -0.00034 2.45420 D42 -0.06523 -0.00000 0.00009 0.00000 0.00009 -0.06514 D43 0.07315 0.00001 0.00016 0.00006 0.00022 0.07337 D44 2.66474 0.00000 0.00015 0.00000 0.00015 2.66489 D45 -2.39207 0.00001 0.00009 0.00003 0.00012 -2.39194 D46 0.19953 0.00000 0.00008 -0.00003 0.00005 0.19958 D47 -2.88347 0.00000 0.00076 0.00006 0.00082 -2.88265 D48 0.27288 0.00000 0.00061 0.00012 0.00073 0.27361 D49 -0.29432 -0.00000 0.00034 0.00002 0.00037 -0.29395 D50 2.86203 -0.00000 0.00019 0.00009 0.00028 2.86231 D51 2.28092 0.00000 0.00081 0.00008 0.00089 2.28181 D52 -0.84591 0.00000 0.00065 0.00015 0.00080 -0.84511 D53 0.08723 -0.00000 -0.00104 -0.00005 -0.00109 0.08614 D54 3.07965 -0.00000 -0.00088 0.00001 -0.00087 3.07878 D55 -2.46059 0.00000 -0.00058 -0.00001 -0.00060 -2.46119 D56 0.53183 0.00000 -0.00042 0.00004 -0.00038 0.53145 D57 1.25816 -0.00000 -0.00110 -0.00007 -0.00116 1.25699 D58 -2.03261 -0.00000 -0.00094 -0.00001 -0.00094 -2.03355 D59 -0.19789 -0.00000 -0.00043 0.00004 -0.00039 -0.19828 D60 -2.55299 -0.00000 -0.00033 0.00000 -0.00032 -2.55332 D61 2.32417 0.00000 0.00008 0.00010 0.00018 2.32435 D62 -0.03093 0.00000 0.00019 0.00006 0.00025 -0.03068 D63 3.13620 0.00000 -0.00004 0.00002 -0.00002 3.13618 D64 -0.20695 0.00000 -0.00013 -0.00002 -0.00015 -0.20710 D65 -0.02026 -0.00000 0.00011 -0.00005 0.00006 -0.02019 D66 2.91978 -0.00000 0.00002 -0.00009 -0.00007 2.91971 D67 -2.82677 -0.00000 -0.00013 -0.00007 -0.00021 -2.82697 D68 0.52441 -0.00000 -0.00002 -0.00014 -0.00016 0.52425 D69 0.51214 -0.00000 -0.00003 -0.00003 -0.00006 0.51208 D70 -2.41987 -0.00000 0.00009 -0.00010 -0.00002 -2.41988 D71 -0.27703 0.00000 -0.00005 0.00010 0.00005 -0.27698 D72 2.63907 0.00001 -0.00015 0.00018 0.00003 2.63910 D73 2.73126 -0.00000 0.00047 -0.00005 0.00042 2.73168 D74 -0.25480 -0.00000 0.00030 -0.00011 0.00019 -0.25461 D75 -0.13109 -0.00001 0.00012 -0.00015 -0.00003 -0.13113 D76 2.99752 -0.00000 0.00019 -0.00012 0.00007 2.99759 D77 1.18626 0.00000 0.00033 -0.00015 0.00018 1.18644 D78 -1.96831 0.00000 0.00040 -0.00011 0.00028 -1.96803 D79 -2.74575 -0.00000 0.00016 -0.00011 0.00006 -2.74570 D80 0.38286 -0.00000 0.00023 -0.00007 0.00016 0.38302 D81 0.01057 -0.00000 0.00002 -0.00009 -0.00007 0.01050 D82 -3.13905 -0.00000 0.00000 -0.00006 -0.00005 -3.13910 D83 -3.12598 -0.00000 -0.00000 -0.00001 -0.00001 -3.12599 D84 0.00759 0.00000 -0.00002 0.00003 0.00001 0.00760 D85 -3.01295 0.00000 -0.00000 0.00003 0.00002 -3.01292 D86 0.12947 0.00000 0.00001 0.00000 0.00001 0.12948 D87 0.13701 -0.00000 0.00002 -0.00001 0.00000 0.13701 D88 -3.00376 -0.00000 0.00003 -0.00004 -0.00001 -3.00377 D89 -3.13345 -0.00000 -0.00000 -0.00002 -0.00002 -3.13346 D90 0.01755 -0.00000 0.00002 -0.00002 -0.00000 0.01754 D91 0.00733 -0.00000 -0.00001 0.00001 -0.00000 0.00732 D92 -3.12486 -0.00000 0.00001 0.00000 0.00001 -3.12485 D93 3.13498 0.00000 0.00000 0.00001 0.00001 3.13500 D94 -0.00523 0.00000 0.00000 0.00001 0.00001 -0.00522 D95 -0.00581 0.00000 0.00001 -0.00001 0.00000 -0.00581 D96 3.13716 0.00000 0.00001 -0.00001 -0.00000 3.13716 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D98 -3.14079 0.00000 0.00001 0.00000 0.00001 -3.14078 D99 3.12853 -0.00000 -0.00002 0.00000 -0.00001 3.12852 D100 -0.00848 0.00000 -0.00001 0.00001 -0.00000 -0.00848 D101 -0.00135 0.00000 0.00001 0.00000 0.00001 -0.00134 D102 -3.14033 0.00000 -0.00001 0.00002 0.00001 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 -0.00001 0.00001 -0.00000 -0.00330 D105 0.00284 -0.00000 -0.00001 -0.00000 -0.00001 0.00283 D106 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D107 -3.14136 -0.00000 0.00001 -0.00002 -0.00001 -3.14138 D108 -0.00109 -0.00000 0.00001 -0.00002 -0.00000 -0.00109 D109 0.00078 0.00000 -0.00000 0.00001 0.00001 0.00079 D110 3.14098 0.00000 -0.00000 0.00001 0.00001 3.14098 D111 -3.13948 -0.00000 -0.00001 0.00001 -0.00000 -3.13948 D112 0.00071 0.00000 -0.00001 0.00001 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003541 0.000006 NO RMS Displacement 0.000494 0.000004 NO Predicted change in Energy=-4.504434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.603668 5.319906 7.276156 2 9 0 -1.119428 7.952334 3.830816 3 9 0 3.884730 9.618494 3.852538 4 8 0 3.103640 5.631846 4.900393 5 1 0 3.261009 5.388503 3.966431 6 7 0 5.284807 7.424155 0.957750 7 7 0 4.381766 6.025066 2.472922 8 7 0 4.961062 7.076907 3.090874 9 7 0 2.044426 7.545966 8.476718 10 7 0 -0.358982 9.392168 15.465260 11 6 0 4.598788 6.280158 1.195078 12 6 0 5.490732 7.899877 2.173174 13 6 0 4.931947 7.178500 4.541590 14 6 0 3.527328 6.935309 5.058702 15 6 0 2.413625 8.013733 4.917384 16 6 0 1.054673 7.524761 4.577584 17 6 0 0.110678 8.382546 4.147009 18 6 0 0.345892 9.813781 4.263689 19 6 0 1.635042 10.187990 4.204349 20 6 0 2.660283 9.353472 4.354882 21 6 0 3.057296 7.587827 6.290935 22 6 0 2.274056 6.927939 7.356052 23 6 0 0.973392 5.537219 8.855680 24 6 0 1.307511 6.770431 9.344709 25 6 0 0.949179 7.317484 10.666921 26 6 0 0.335825 6.520372 11.642365 27 6 0 -0.004296 7.049409 12.877118 28 6 0 0.272381 8.393637 13.153587 29 6 0 0.889936 9.198893 12.190755 30 6 0 1.224438 8.659555 10.957618 31 6 0 -0.077294 8.946923 14.434234 32 1 0 4.249469 5.618268 0.416059 33 1 0 5.999622 8.816183 2.434979 34 1 0 0.823304 6.473003 4.691722 35 1 0 -0.476651 10.450464 4.583926 36 1 0 3.683547 8.380128 6.688910 37 1 0 0.396067 4.754962 9.326151 38 1 0 0.127853 5.474584 11.443697 39 1 0 -0.478092 6.429411 13.629693 40 1 0 1.102483 10.238752 12.412309 41 1 0 1.702543 9.273296 10.203552 42 1 0 5.311488 8.158597 4.819908 43 1 0 5.575256 6.403192 4.966818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.120088 0.000000 3 F 5.949980 5.274292 0.000000 4 O 2.826920 4.935885 4.195410 0.000000 5 H 3.702130 5.077386 4.277245 0.977888 0.000000 6 N 7.609264 7.039013 3.892960 4.849154 4.158341 7 N 5.593401 5.985096 3.881122 2.771433 1.972785 8 N 5.645860 6.187588 2.863265 2.968598 2.550978 9 N 2.567286 5.635558 5.391208 4.192362 5.145621 10 N 9.353969 11.747838 12.365906 11.736533 12.702628 11 C 6.846338 6.514698 4.326253 4.047855 3.203919 12 C 6.914184 6.815038 2.890181 4.275499 3.807156 13 C 4.691446 6.141918 2.743178 2.421484 2.515340 14 C 3.350687 4.912676 2.963452 1.379707 1.912221 15 C 3.671040 3.696872 2.423490 2.479878 2.917910 16 C 3.527758 2.338203 3.594250 2.808131 3.131297 17 C 4.626051 1.340978 3.982178 4.134218 4.349883 18 C 5.554446 2.408220 3.567991 5.049669 5.307481 19 C 5.756320 3.567182 2.347167 4.837324 5.073011 20 C 5.091162 4.064978 1.349762 3.787433 4.028988 21 C 2.868303 4.861078 3.279334 2.400338 3.206532 22 C 1.744011 4.999241 4.701910 2.897988 3.851425 23 C 1.714459 5.954992 7.082663 4.493463 5.400006 24 C 2.543746 6.139213 6.702049 4.926907 5.886574 25 C 3.989481 7.170390 7.768392 6.382470 7.345889 26 C 4.702374 8.073944 9.103543 7.341967 8.292032 27 C 6.078446 9.159387 10.157153 8.677379 9.634375 28 C 6.764934 9.436415 10.052803 9.151980 10.117636 29 C 6.301526 8.687924 8.869651 8.412710 9.369128 30 C 4.985001 7.535594 7.647148 7.027689 7.982738 31 C 8.198717 10.700828 11.319052 10.583110 11.549092 32 H 7.358683 6.777425 5.286230 4.628429 3.692558 33 H 7.415211 7.305851 2.669447 4.960341 4.646971 34 H 2.935627 2.589167 4.468856 2.439472 2.764886 35 H 6.156172 2.687190 4.499860 6.011465 6.322566 36 H 3.746427 5.605379 3.101455 3.329886 4.066971 37 H 2.445392 6.535948 8.110804 5.261865 6.110308 38 H 4.423839 8.102525 9.429306 7.189915 8.107625 39 H 6.777326 9.937232 11.171267 9.469192 10.413596 40 H 7.129256 9.154595 9.021933 9.036432 9.975821 41 H 4.920235 7.093675 6.724320 6.583824 7.511465 42 H 5.276291 6.509802 2.258925 3.356418 3.550537 43 H 4.720176 6.964850 3.799693 2.590033 2.717740 6 7 8 9 10 6 N 0.000000 7 N 2.251372 0.000000 8 N 2.185317 1.350487 0.000000 9 N 8.188394 6.619808 6.142809 0.000000 10 N 15.690548 14.234217 13.667068 7.617385 0.000000 11 C 1.354871 1.321006 2.088084 7.819803 15.424079 12 C 1.321353 2.198765 1.341642 7.192840 14.598823 13 C 3.609538 2.431563 1.454561 4.894695 12.337781 14 C 4.488374 2.871387 2.438850 3.775545 11.376996 15 C 4.926458 3.715342 3.271577 3.608874 10.992958 16 C 5.568425 4.212865 4.203660 4.022849 11.136747 17 C 6.153170 5.157758 5.132868 4.815146 11.372895 18 C 6.405656 5.818031 5.492337 5.077166 11.231643 19 C 5.612484 5.279419 4.688397 5.039943 11.463751 20 C 4.706474 4.193275 3.474773 4.542675 11.513382 21 C 5.781994 4.332859 3.758425 2.409420 9.954639 22 C 7.088661 5.394681 5.043207 1.300223 8.874941 23 C 9.193809 7.252214 7.176708 2.307768 7.766750 24 C 9.305231 7.564924 7.249333 1.377646 6.863807 25 C 10.633769 8.977450 8.576104 2.459422 5.388846 26 C 11.809752 10.034623 9.738098 3.740653 4.831615 27 C 13.045550 11.337289 10.973883 4.879278 3.508960 28 C 13.221299 11.686478 11.179253 5.072651 2.596058 29 C 12.192005 10.802885 10.192386 4.226001 3.509920 30 C 10.863249 9.428643 8.851712 2.840304 4.833506 31 C 14.583778 13.095551 12.552044 6.477374 1.157846 32 H 2.150949 2.100874 3.128678 8.576273 16.185135 33 H 2.151954 3.226334 2.129293 7.332097 14.510405 34 H 5.895104 4.217390 4.477550 4.119294 11.224458 35 H 7.449973 6.902514 6.571058 5.472272 10.933310 36 H 6.026948 4.879383 4.034389 2.564918 9.715483 37 H 10.052587 8.029054 8.069033 3.350869 7.730617 38 H 11.846944 9.943521 9.782485 4.094733 5.635374 39 H 13.956312 12.176011 11.877304 5.844907 3.487323 40 H 12.514819 11.282741 10.572371 4.860784 3.488997 41 H 10.086466 8.802947 8.126024 2.466274 5.652397 42 H 3.931461 3.305250 2.069399 4.941788 12.124333 43 H 4.147210 2.790504 2.085736 5.108042 12.424430 11 12 13 14 15 11 C 0.000000 12 C 2.091824 0.000000 13 C 3.480971 2.538113 0.000000 14 C 4.062615 3.620996 1.516410 0.000000 15 C 4.651428 4.124589 2.679698 1.556696 0.000000 16 C 5.054813 5.059695 3.892872 2.587074 1.483681 17 C 5.768628 5.750997 4.984983 3.820887 2.456230 18 C 6.323765 5.873896 5.296587 4.363391 2.818335 19 C 5.754186 4.922141 4.476644 3.858834 2.417024 20 C 4.815332 3.858008 3.150527 2.663577 1.473821 21 C 5.482149 4.793218 2.596550 1.471431 1.575548 22 C 6.616767 6.176883 3.879222 2.616976 2.673112 23 C 8.507660 8.405022 6.080735 4.784798 4.870068 24 C 8.802805 8.378896 6.031005 4.829559 4.729746 25 C 10.203504 9.649280 7.307628 6.184257 5.973821 26 C 11.286114 10.869300 8.484013 7.328199 7.195328 27 C 12.579754 12.062050 9.688354 8.579804 8.374582 28 C 12.891491 12.167352 9.866844 8.845822 8.518468 29 C 11.965764 11.099851 8.884231 7.933841 7.525168 30 C 10.599762 9.795143 7.556756 6.563044 6.189966 31 C 14.291698 13.506769 11.228723 10.244047 9.881597 32 H 1.080274 3.135910 4.463195 4.879571 5.419456 33 H 3.151367 1.080336 2.873977 4.066183 4.434595 34 H 5.149563 5.492171 4.171477 2.767698 2.225734 35 H 7.391605 6.922924 6.321429 5.349166 3.795069 36 H 5.952288 4.887578 2.759238 2.183915 2.210260 37 H 9.279194 9.327978 7.024228 5.724495 5.841862 38 H 11.210371 10.981125 8.580311 7.379588 7.366464 39 H 13.431926 13.001574 10.602984 9.474239 9.315386 40 H 12.398423 11.382747 9.272440 8.418322 7.927402 41 H 9.924703 8.984633 6.846535 5.938477 5.480484 42 H 4.144378 2.665383 1.087245 2.176392 2.903119 43 H 3.898031 3.170435 1.093512 2.117923 3.548549 16 17 18 19 20 16 C 0.000000 17 C 1.346223 0.000000 18 C 2.416715 1.455120 0.000000 19 C 2.751167 2.363599 1.343675 0.000000 20 C 2.443719 2.736127 2.361484 1.330488 0.000000 21 C 2.636295 3.729686 4.051705 3.624568 2.650174 22 C 3.092407 4.134494 4.648506 4.579246 3.878067 23 C 4.717948 5.568819 6.306276 6.610774 6.137310 24 C 4.833056 5.572020 6.000288 6.181447 5.779314 25 C 6.093777 6.659331 6.899045 7.104579 6.849449 26 C 7.171937 7.726497 8.080316 8.394252 8.157020 27 C 8.380313 8.832060 9.052930 9.367766 9.221562 28 C 8.655331 9.008036 9.002916 9.228510 9.167365 29 C 7.796809 8.122531 7.969469 8.081842 8.034857 30 C 6.482393 6.906634 6.849289 6.936235 6.792591 31 C 10.022847 10.304410 10.216189 10.446190 10.452414 32 H 5.582090 6.220194 6.902500 6.486041 5.656110 33 H 5.541755 6.148068 6.025284 4.905311 3.889202 34 H 1.082937 2.109716 3.401754 3.833742 3.432936 35 H 3.302231 2.193658 1.088344 2.161531 3.331097 36 H 3.478553 4.384821 4.367722 3.692936 2.728031 37 H 5.536645 6.329639 7.157003 7.568732 7.140482 38 H 7.225354 7.854820 8.392180 8.769035 8.468192 39 H 9.246071 9.699622 9.992744 10.364813 10.218691 40 H 8.291619 8.529030 8.194695 8.225375 8.254247 41 H 5.926941 6.325281 6.116747 6.068909 5.927110 42 H 4.310562 5.248940 5.263664 4.244244 2.944973 43 H 4.673873 5.869543 6.282735 5.516461 4.192337 21 22 23 24 25 21 C 0.000000 22 C 1.477630 0.000000 23 C 3.889161 2.423781 0.000000 24 C 3.613229 2.216704 1.368063 0.000000 25 C 4.864822 3.587324 2.539788 1.475097 0.000000 26 C 6.097841 4.721793 3.023027 2.507175 1.401101 27 C 7.282929 5.973928 4.406195 3.778436 2.421973 28 C 7.449904 6.306059 5.207931 4.267768 2.792789 29 C 6.488517 5.517913 4.953539 3.764541 2.421834 30 C 5.126977 4.131763 3.772287 2.485390 1.400509 31 C 8.830975 7.726953 6.621955 5.705968 4.231001 32 H 6.309882 7.333553 9.053533 9.471188 10.902266 33 H 5.003452 6.454631 8.788629 8.599150 9.773328 34 H 2.964969 3.067622 4.270453 4.687559 6.035892 35 H 4.857710 5.259206 6.670118 6.276219 6.989376 36 H 1.085502 2.130868 4.485752 3.910236 4.942727 37 H 4.931511 3.482810 1.080080 2.212055 2.944506 38 H 6.292725 4.840173 2.723361 2.734330 2.161999 39 H 8.227895 6.868873 5.068926 4.654648 3.406434 40 H 6.951252 6.156281 5.896667 4.634809 3.406418 41 H 4.470428 3.733039 4.038154 2.675443 2.146501 42 H 2.751559 4.143976 6.479055 6.199408 7.343348 43 H 3.081683 4.108737 6.086897 6.124904 7.397816 26 27 28 29 30 26 C 0.000000 27 C 1.385705 0.000000 28 C 2.407683 1.399976 0.000000 29 C 2.789668 2.427144 1.398878 0.000000 30 C 2.415495 2.790491 2.408195 1.386868 0.000000 31 C 3.722009 2.455707 1.438213 2.456058 3.723432 32 H 11.923102 13.244647 13.629546 12.757382 11.380892 33 H 11.051032 12.174021 12.160115 11.019552 9.770481 34 H 6.967878 8.247295 8.694568 7.979374 6.648562 35 H 8.119563 8.975930 8.844810 7.829293 6.835569 36 H 6.261203 7.325635 7.309466 6.224543 4.934285 37 H 2.912927 4.246662 5.282472 5.310215 4.312044 38 H 1.084616 2.133596 3.386071 3.874189 3.403352 39 H 2.149466 1.084088 2.155937 3.407649 3.874549 40 H 3.873878 3.407773 2.154766 1.084237 2.150549 41 H 3.393625 3.873877 3.394388 2.148218 1.083456 42 H 8.601565 9.716300 9.741563 8.658043 7.390969 43 H 8.486949 9.701642 9.955177 9.052813 7.740186 31 32 33 34 35 31 C 0.000000 32 H 15.043605 0.000000 33 H 13.450953 4.167221 0.000000 34 H 10.091972 5.545311 6.113726 0.000000 35 H 9.972396 7.940872 7.016477 4.185892 0.000000 36 H 8.628745 6.877267 4.863155 3.975786 5.101420 37 H 6.624886 9.745961 9.766350 4.961062 7.462511 38 H 4.587214 11.773579 11.260593 6.860734 8.495956 39 H 2.673161 14.057308 13.152151 9.032323 9.899230 40 H 2.673739 13.234893 11.205034 8.594548 7.988871 41 H 4.601414 10.753654 8.889577 6.244595 6.141238 42 H 11.049692 5.193751 2.567847 4.795984 6.229839 43 H 11.316089 4.804500 3.523184 4.760420 7.290582 36 37 38 39 40 36 H 0.000000 37 H 5.559173 0.000000 38 H 6.610080 2.252509 0.000000 39 H 8.324602 4.699830 2.461187 0.000000 40 H 6.547799 6.332088 4.958367 4.300153 0.000000 41 H 4.132171 4.784563 4.295092 4.957952 2.484106 42 H 2.488460 7.486810 8.828849 10.682772 8.926775 43 H 3.233024 6.967385 8.513899 10.568307 9.494870 41 42 43 41 H 0.000000 42 H 6.576523 0.000000 43 H 7.117499 1.781180 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266454 0.0637169 0.0617946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4238946589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000178 0.000055 -0.000048 Rot= 1.000000 -0.000002 0.000005 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2131 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2170 404. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940041 A.U. after 7 cycles NFock= 7 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 0.000008650 0.000019354 0.000002540 2 9 -0.000000065 0.000003721 -0.000001674 3 9 0.000008669 0.000005986 -0.000005512 4 8 -0.000011549 0.000028348 0.000024605 5 1 0.000010887 -0.000006834 -0.000029550 6 7 -0.000004695 -0.000018701 0.000036571 7 7 0.000002535 -0.000012389 0.000001025 8 7 0.000009301 0.000000860 0.000008867 9 7 0.000001513 -0.000006705 -0.000002981 10 7 0.000006752 -0.000010253 -0.000003735 11 6 -0.000009311 0.000013366 -0.000023763 12 6 0.000001674 0.000028418 -0.000012165 13 6 -0.000003455 0.000007024 -0.000004111 14 6 0.000006954 -0.000027495 0.000000405 15 6 -0.000014672 0.000020629 -0.000003510 16 6 0.000013762 -0.000014879 0.000000795 17 6 -0.000002912 0.000015682 0.000006886 18 6 -0.000000846 -0.000018979 -0.000001085 19 6 -0.000001011 0.000009565 0.000009150 20 6 -0.000010166 -0.000011853 0.000001857 21 6 -0.000000936 0.000001450 -0.000004788 22 6 0.000004124 -0.000005481 -0.000008686 23 6 -0.000009859 -0.000004157 0.000010577 24 6 0.000001719 -0.000002811 -0.000002271 25 6 -0.000000099 -0.000009839 0.000001578 26 6 -0.000003188 0.000004285 0.000012246 27 6 0.000006422 -0.000011755 -0.000018241 28 6 0.000003064 0.000003877 0.000011253 29 6 0.000001106 -0.000014690 -0.000008165 30 6 0.000000506 0.000011190 0.000005407 31 6 -0.000009463 0.000006936 0.000000887 32 1 -0.000000354 -0.000000201 -0.000001141 33 1 0.000001855 0.000003785 -0.000003520 34 1 -0.000002950 0.000000849 0.000001884 35 1 -0.000004375 0.000003534 -0.000004650 36 1 -0.000000886 0.000001987 0.000001227 37 1 -0.000000897 -0.000003717 0.000001142 38 1 0.000000280 -0.000005276 -0.000003157 39 1 -0.000000315 -0.000003552 0.000002751 40 1 0.000000320 0.000001572 0.000002273 41 1 -0.000000251 -0.000001723 0.000000426 42 1 0.000003068 -0.000000166 -0.000001524 43 1 -0.000000907 -0.000000961 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036571 RMS 0.000009799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031152 RMS 0.000005149 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= -5.20D-08 DEPred=-4.50D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00432 0.01053 0.01103 0.01111 Eigenvalues --- 0.01443 0.01480 0.01503 0.01718 0.01788 Eigenvalues --- 0.01814 0.01833 0.01899 0.02035 0.02082 Eigenvalues --- 0.02091 0.02142 0.02152 0.02163 0.02182 Eigenvalues --- 0.02183 0.02206 0.02213 0.02216 0.02273 Eigenvalues --- 0.02340 0.02366 0.02403 0.02499 0.02524 Eigenvalues --- 0.02536 0.02560 0.02637 0.02936 0.03460 Eigenvalues --- 0.04468 0.04782 0.05748 0.05881 0.06959 Eigenvalues --- 0.08266 0.09003 0.09203 0.11324 0.12753 Eigenvalues --- 0.12967 0.15663 0.15815 0.15948 0.15983 Eigenvalues --- 0.16000 0.16001 0.16007 0.16029 0.16083 Eigenvalues --- 0.16379 0.17685 0.18015 0.20398 0.21105 Eigenvalues --- 0.22012 0.22285 0.22937 0.23078 0.23445 Eigenvalues --- 0.23818 0.23972 0.24207 0.24624 0.24697 Eigenvalues --- 0.25000 0.25101 0.25970 0.26165 0.27139 Eigenvalues --- 0.29660 0.29964 0.30504 0.31837 0.33205 Eigenvalues --- 0.33369 0.34217 0.34241 0.34458 0.34901 Eigenvalues --- 0.35046 0.35122 0.35230 0.35300 0.35380 Eigenvalues --- 0.35438 0.35473 0.35641 0.35671 0.35810 Eigenvalues --- 0.35946 0.35999 0.37207 0.40163 0.41912 Eigenvalues --- 0.42491 0.43314 0.44245 0.45748 0.46428 Eigenvalues --- 0.46619 0.47627 0.47930 0.48742 0.49725 Eigenvalues --- 0.50388 0.51540 0.52027 0.54083 0.54175 Eigenvalues --- 0.55294 0.56592 0.58158 0.60620 0.61727 Eigenvalues --- 0.64348 0.66402 1.29678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.34197927D-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: 1.56002 -0.56002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041488 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29570 -0.00001 -0.00003 -0.00002 -0.00005 3.29565 R2 3.23986 0.00001 0.00001 0.00001 0.00002 3.23988 R3 2.53408 -0.00000 0.00004 -0.00000 0.00004 2.53412 R4 2.55068 0.00001 -0.00002 0.00002 0.00000 2.55068 R5 1.84794 0.00003 0.00002 0.00004 0.00005 1.84800 R6 2.60727 -0.00002 -0.00003 -0.00003 -0.00006 2.60721 R7 2.56034 -0.00001 -0.00002 -0.00001 -0.00003 2.56031 R8 2.49699 -0.00001 0.00003 -0.00003 -0.00000 2.49699 R9 2.55205 0.00002 -0.00001 0.00001 -0.00000 2.55205 R10 2.49634 0.00000 0.00002 -0.00000 0.00001 2.49635 R11 2.53534 0.00001 -0.00002 0.00002 0.00000 2.53534 R12 2.74872 -0.00001 -0.00000 -0.00002 -0.00002 2.74870 R13 2.45706 -0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00001 -0.00003 0.00002 -0.00001 2.60336 R15 2.18801 -0.00001 -0.00001 -0.00000 -0.00001 2.18800 R16 2.04142 0.00000 0.00001 0.00000 0.00001 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00001 2.04155 R18 2.86560 0.00000 -0.00003 0.00000 -0.00003 2.86557 R19 2.05459 -0.00000 -0.00000 -0.00000 -0.00001 2.05459 R20 2.06644 0.00000 0.00002 0.00000 0.00002 2.06646 R21 2.94173 0.00001 0.00017 0.00001 0.00018 2.94191 R22 2.78060 0.00000 -0.00001 0.00000 -0.00001 2.78059 R23 2.80375 -0.00000 -0.00004 0.00000 -0.00003 2.80372 R24 2.78512 -0.00000 -0.00000 0.00000 0.00000 2.78512 R25 2.97735 0.00000 -0.00005 -0.00000 -0.00005 2.97731 R26 2.54399 0.00001 0.00001 0.00001 0.00001 2.54400 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04646 R28 2.74978 -0.00001 -0.00007 -0.00001 -0.00007 2.74970 R29 2.53918 0.00000 0.00003 -0.00001 0.00002 2.53920 R30 2.05667 0.00000 0.00000 0.00000 0.00001 2.05668 R31 2.51426 0.00000 0.00002 -0.00001 0.00001 2.51427 R32 2.79232 0.00000 -0.00000 0.00001 0.00001 2.79232 R33 2.05130 0.00000 0.00001 0.00000 0.00001 2.05132 R34 2.58526 -0.00000 0.00000 -0.00001 -0.00001 2.58526 R35 2.04106 0.00000 0.00000 0.00001 0.00001 2.04107 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 -0.00001 -0.00000 -0.00001 2.64769 R38 2.64658 0.00001 -0.00003 0.00001 -0.00002 2.64656 R39 2.61860 -0.00001 0.00001 -0.00001 -0.00000 2.61860 R40 2.04963 0.00000 0.00001 0.00001 0.00001 2.04964 R41 2.64557 0.00001 -0.00001 0.00001 -0.00000 2.64557 R42 2.04863 0.00000 0.00000 0.00000 0.00001 2.04864 R43 2.64350 -0.00000 -0.00001 0.00000 -0.00001 2.64348 R44 2.71783 -0.00000 0.00003 -0.00000 0.00002 2.71785 R45 2.62080 -0.00001 0.00002 -0.00001 0.00001 2.62081 R46 2.04891 0.00000 0.00000 0.00001 0.00001 2.04892 R47 2.04744 -0.00000 0.00001 0.00000 0.00001 2.04744 A1 1.55303 0.00001 -0.00002 0.00004 0.00002 1.55305 A2 1.87053 -0.00000 0.00006 -0.00003 0.00003 1.87055 A3 1.79443 0.00003 0.00000 0.00003 0.00004 1.79447 A4 1.79441 -0.00000 0.00002 -0.00004 -0.00002 1.79439 A5 1.91146 0.00000 -0.00001 0.00004 0.00003 1.91150 A6 2.09692 -0.00001 0.00002 -0.00005 -0.00003 2.09689 A7 2.27479 0.00001 -0.00002 0.00001 -0.00001 2.27478 A8 1.94974 0.00001 -0.00001 0.00003 0.00002 1.94975 A9 1.99948 -0.00001 -0.00002 0.00001 -0.00001 1.99947 A10 2.15886 0.00001 -0.00002 0.00001 -0.00001 2.15886 A11 2.12484 0.00000 0.00003 -0.00002 0.00001 2.12485 A12 1.92496 -0.00002 0.00000 -0.00005 -0.00004 1.92492 A13 2.21640 0.00000 -0.00003 0.00000 -0.00002 2.21638 A14 2.14180 0.00001 0.00002 0.00004 0.00007 2.14187 A15 1.92564 -0.00001 -0.00001 -0.00002 -0.00003 1.92561 A16 1.88734 0.00000 0.00001 -0.00000 0.00001 1.88734 A17 1.90344 0.00000 -0.00003 -0.00001 -0.00003 1.90341 A18 1.96127 0.00001 0.00003 0.00002 0.00004 1.96131 A19 1.87404 0.00000 0.00000 0.00001 0.00001 1.87404 A20 1.91158 -0.00000 -0.00000 0.00001 0.00000 1.91158 A21 1.97886 0.00000 -0.00002 0.00000 -0.00001 1.97884 A22 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-0.87275 D37 2.90376 0.00000 0.00007 -0.00004 0.00003 2.90379 D38 1.60040 0.00000 0.00010 -0.00004 0.00006 1.60046 D39 -0.04237 0.00000 -0.00016 0.00005 -0.00011 -0.04248 D40 -2.56171 0.00000 0.00008 0.00006 0.00014 -2.56158 D41 2.45420 0.00000 -0.00019 0.00004 -0.00015 2.45405 D42 -0.06514 0.00000 0.00005 0.00004 0.00010 -0.06505 D43 0.07337 0.00001 0.00013 0.00008 0.00021 0.07358 D44 2.66489 0.00000 0.00008 0.00003 0.00011 2.66500 D45 -2.39194 0.00000 0.00007 0.00006 0.00013 -2.39181 D46 0.19958 0.00000 0.00003 0.00001 0.00004 0.19962 D47 -2.88265 -0.00000 0.00046 -0.00002 0.00044 -2.88221 D48 0.27361 -0.00000 0.00041 -0.00001 0.00040 0.27401 D49 -0.29395 0.00000 0.00021 -0.00002 0.00019 -0.29377 D50 2.86231 0.00000 0.00016 -0.00001 0.00015 2.86246 D51 2.28181 0.00000 0.00050 -0.00001 0.00049 2.28230 D52 -0.84511 0.00000 0.00045 0.00000 0.00045 -0.84466 D53 0.08614 -0.00000 -0.00061 0.00009 -0.00051 0.08563 D54 3.07878 -0.00000 -0.00049 0.00001 -0.00048 3.07830 D55 -2.46119 0.00000 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0.00024 -0.00014 0.00010 2.73178 D74 -0.25461 -0.00000 0.00011 -0.00005 0.00006 -0.25454 D75 -0.13113 -0.00000 -0.00002 -0.00022 -0.00024 -0.13137 D76 2.99759 -0.00000 0.00004 -0.00024 -0.00019 2.99740 D77 1.18644 -0.00000 0.00010 -0.00021 -0.00011 1.18633 D78 -1.96803 -0.00000 0.00016 -0.00022 -0.00006 -1.96809 D79 -2.74570 -0.00000 0.00003 -0.00017 -0.00014 -2.74584 D80 0.38302 -0.00000 0.00009 -0.00019 -0.00010 0.38292 D81 0.01050 0.00000 -0.00004 0.00005 0.00001 0.01050 D82 -3.13910 0.00000 -0.00003 0.00005 0.00002 -3.13908 D83 -3.12599 -0.00000 -0.00001 -0.00001 -0.00001 -3.12600 D84 0.00760 -0.00000 0.00000 -0.00001 -0.00000 0.00760 D85 -3.01292 -0.00000 0.00001 -0.00003 -0.00001 -3.01294 D86 0.12948 0.00000 0.00001 -0.00001 -0.00000 0.12948 D87 0.13701 -0.00000 0.00000 -0.00003 -0.00002 0.13699 D88 -3.00377 0.00000 -0.00001 -0.00001 -0.00001 -3.00379 D89 -3.13346 0.00000 -0.00001 0.00001 -0.00000 -3.13347 D90 0.01754 -0.00000 -0.00000 0.00000 -0.00000 0.01754 D91 0.00732 -0.00000 -0.00000 -0.00001 -0.00002 0.00731 D92 -3.12485 -0.00000 0.00001 -0.00002 -0.00001 -3.12487 D93 3.13500 -0.00000 0.00001 -0.00001 0.00000 3.13500 D94 -0.00522 -0.00000 0.00001 -0.00001 -0.00000 -0.00522 D95 -0.00581 0.00000 0.00000 0.00001 0.00001 -0.00579 D96 3.13716 0.00000 -0.00000 0.00001 0.00001 3.13718 D97 -0.00379 0.00000 -0.00000 0.00001 0.00001 -0.00377 D98 -3.14078 -0.00000 0.00001 -0.00000 0.00000 -3.14078 D99 3.12852 0.00000 -0.00001 0.00002 0.00001 3.12853 D100 -0.00848 0.00000 -0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00001 -0.00001 -0.00135 D102 -3.14032 -0.00000 0.00001 -0.00003 -0.00003 -3.14035 D103 3.13569 0.00000 -0.00000 0.00000 0.00000 3.13569 D104 -0.00330 -0.00000 -0.00000 -0.00001 -0.00001 -0.00331 D105 0.00283 0.00000 -0.00001 0.00001 0.00001 0.00284 D106 -3.14007 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D107 -3.14138 0.00000 -0.00001 0.00003 0.00002 -3.14135 D108 -0.00109 0.00000 -0.00000 0.00001 0.00001 -0.00108 D109 0.00079 -0.00000 0.00000 -0.00001 -0.00001 0.00078 D110 3.14098 -0.00000 0.00000 -0.00001 -0.00001 3.14098 D111 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00071 0.00000 -0.00000 0.00001 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003218 0.000006 NO RMS Displacement 0.000415 0.000004 NO Predicted change in Energy=-2.171025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.603333 5.320055 7.276121 2 9 0 -1.119147 7.952054 3.829682 3 9 0 3.884956 9.618630 3.853075 4 8 0 3.103523 5.631969 4.900378 5 1 0 3.261235 5.388542 3.966466 6 7 0 5.284431 7.424341 0.957995 7 7 0 4.382091 6.024853 2.473198 8 7 0 4.961122 7.076859 3.091113 9 7 0 2.044310 7.545974 8.476788 10 7 0 -0.358110 9.391863 15.465761 11 6 0 4.598777 6.280143 1.195329 12 6 0 5.490343 7.900108 2.173403 13 6 0 4.931933 7.178480 4.541815 14 6 0 3.527273 6.935365 5.058804 15 6 0 2.413515 8.013863 4.917439 16 6 0 1.054696 7.524771 4.577353 17 6 0 0.110832 8.382433 4.146226 18 6 0 0.345911 9.813676 4.262592 19 6 0 1.635065 10.187983 4.203726 20 6 0 2.660294 9.353548 4.354861 21 6 0 3.057117 7.587900 6.290977 22 6 0 2.273869 6.927993 7.356081 23 6 0 0.973125 5.537307 8.855692 24 6 0 1.307375 6.770460 9.344770 25 6 0 0.949168 7.317469 10.667033 26 6 0 0.335781 6.520370 11.642461 27 6 0 -0.004217 7.049368 12.877262 28 6 0 0.272598 8.393549 13.153806 29 6 0 0.890182 9.198783 12.190983 30 6 0 1.224567 8.659486 10.957789 31 6 0 -0.076980 8.946815 14.434503 32 1 0 4.249603 5.618177 0.416304 33 1 0 5.998947 8.816596 2.435140 34 1 0 0.823279 6.473043 4.691678 35 1 0 -0.476804 10.450445 4.582223 36 1 0 3.683353 8.380211 6.688974 37 1 0 0.395767 4.755040 9.326118 38 1 0 0.127689 5.474611 11.443731 39 1 0 -0.478041 6.429377 13.629830 40 1 0 1.102838 10.238613 12.412583 41 1 0 1.702690 9.273227 10.203728 42 1 0 5.311543 8.158543 4.820143 43 1 0 5.575169 6.403109 4.967065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.120279 0.000000 3 F 5.949857 5.274379 0.000000 4 O 2.827015 4.935597 4.195349 0.000000 5 H 3.702316 5.077209 4.277328 0.977917 0.000000 6 N 7.609022 7.037817 3.892932 4.848849 4.157967 7 N 5.593416 5.984795 3.881551 2.771335 1.972576 8 N 5.645831 6.187174 2.863446 2.968472 2.550740 9 N 2.567251 5.636307 5.390974 4.192380 5.145719 10 N 9.353988 11.749492 12.365658 11.736568 12.702756 11 C 6.846202 6.513812 4.326506 4.047629 3.203618 12 C 6.913990 6.814053 2.889963 4.275250 3.806831 13 C 4.691455 6.141751 2.743147 2.421435 2.515181 14 C 3.350711 4.912597 2.963382 1.379675 1.912234 15 C 3.671018 3.696855 2.423487 2.479883 2.918097 16 C 3.527764 2.338199 3.594329 2.807977 3.131369 17 C 4.626225 1.340997 3.982228 4.134005 4.349797 18 C 5.554736 2.408203 3.567995 5.049541 5.307411 19 C 5.756504 3.567208 2.347154 4.837247 5.073003 20 C 5.091168 4.064993 1.349762 3.787373 4.029051 21 C 2.868295 4.861251 3.279108 2.400330 3.206585 22 C 1.743983 4.999675 4.701721 2.898013 3.851531 23 C 1.714469 5.955617 7.082523 4.493558 5.400195 24 C 2.543732 6.140062 6.701844 4.926959 5.886715 25 C 3.989471 7.171471 7.768154 6.382512 7.346020 26 C 4.702379 8.075026 9.103318 7.342025 8.292178 27 C 6.078447 9.160601 10.156906 8.677427 9.634511 28 C 6.764939 9.437752 10.052540 9.152023 10.117768 29 C 6.301506 8.689251 8.869366 8.412726 9.369232 30 C 4.984972 7.536800 7.646867 7.027699 7.982837 31 C 8.198736 10.702238 11.318785 10.583163 11.549233 32 H 7.358580 6.776548 5.286586 4.628240 3.692323 33 H 7.415006 7.304754 2.668849 4.960114 4.646674 34 H 2.935509 2.589117 4.468987 2.439359 2.765087 35 H 6.156700 2.687170 4.499836 6.011462 6.322575 36 H 3.746435 5.605611 3.101073 3.329882 4.066979 37 H 2.445392 6.536564 8.110681 5.261950 6.110491 38 H 4.423843 8.103460 9.429104 7.189980 8.107774 39 H 6.777340 9.938434 11.171035 9.469255 10.413747 40 H 7.129232 9.155968 9.021626 9.036433 9.975909 41 H 4.920196 7.094838 6.724015 6.583815 7.511543 42 H 5.276330 6.509794 2.258811 3.356392 3.550413 43 H 4.720194 6.964678 3.799654 2.590008 2.717506 6 7 8 9 10 6 N 0.000000 7 N 2.251360 0.000000 8 N 2.185283 1.350487 0.000000 9 N 8.188127 6.619828 6.142748 0.000000 10 N 15.690273 14.234218 13.666945 7.617393 0.000000 11 C 1.354857 1.321013 2.088073 7.819672 15.423967 12 C 1.321352 2.198792 1.341643 7.192580 14.598511 13 C 3.609497 2.431534 1.454550 4.894632 12.337594 14 C 4.488133 2.871429 2.438802 3.775531 11.376965 15 C 4.926144 3.715611 3.271658 3.608905 10.993083 16 C 5.567809 4.212930 4.203535 4.023105 11.137301 17 C 6.152145 5.157602 5.132553 4.815783 11.374125 18 C 6.404550 5.817891 5.492058 5.078039 11.233190 19 C 5.611627 5.279444 4.688247 5.040511 11.464728 20 C 4.706021 4.193501 3.474792 4.542801 11.513658 21 C 5.781728 4.332910 3.758395 2.409420 9.954633 22 C 7.088395 5.394702 5.043158 1.300224 8.874958 23 C 9.193577 7.252239 7.176678 2.307759 7.766776 24 C 9.304973 7.564939 7.249274 1.377639 6.863827 25 C 10.633501 8.977458 8.576027 2.459416 5.388866 26 C 11.809492 10.034617 9.738019 3.740645 4.831623 27 C 13.045280 11.337278 10.973790 4.879268 3.508967 28 C 13.221030 11.686490 11.179165 5.072657 2.596066 29 C 12.191722 10.802898 10.192288 4.225995 3.509941 30 C 10.862962 9.428654 8.851618 2.840291 4.833535 31 C 14.583515 13.095571 12.551960 6.477391 1.157841 32 H 2.150936 2.100893 3.128677 8.576194 16.185113 33 H 2.151944 3.226376 2.129334 7.331789 14.510003 34 H 5.894678 4.217543 4.477516 4.119364 11.224797 35 H 7.448769 6.902370 6.570809 5.473536 10.935542 36 H 6.026712 4.879418 4.034356 2.564895 9.715392 37 H 10.052347 8.029054 8.068990 3.350876 7.730697 38 H 11.846691 9.943498 9.782407 4.094720 5.635388 39 H 13.956054 12.175999 11.877217 5.844903 3.487313 40 H 12.514528 11.282758 10.572267 4.860777 3.489019 41 H 10.086170 8.802966 8.125928 2.466258 5.652430 42 H 3.931409 3.305248 2.069391 4.941771 12.124159 43 H 4.147299 2.790320 2.085711 5.107960 12.424132 11 12 13 14 15 11 C 0.000000 12 C 2.091843 0.000000 13 C 3.480944 2.538099 0.000000 14 C 4.062497 3.620762 1.516395 0.000000 15 C 4.651372 4.124263 2.679811 1.556791 0.000000 16 C 5.054473 5.059133 3.892833 2.587051 1.483664 17 C 5.767934 5.750114 4.984878 3.820847 2.456209 18 C 6.323039 5.872958 5.296585 4.363449 2.818357 19 C 5.753717 4.921357 4.476690 3.858904 2.417058 20 C 4.815202 3.857515 3.150590 2.663606 1.473822 21 C 5.482023 4.792962 2.596561 1.471427 1.575523 22 C 6.616628 6.176639 3.879193 2.616974 2.673123 23 C 8.507544 8.404825 6.080719 4.784829 4.870101 24 C 8.802677 8.378653 6.030943 4.829559 4.729783 25 C 10.203375 9.649015 7.307532 6.184242 5.973869 26 C 11.285983 10.869050 8.483920 7.328191 7.195375 27 C 12.579619 12.061781 9.688237 8.579784 8.374632 28 C 12.891372 12.167070 9.866721 8.845805 8.518534 29 C 11.965640 11.099547 8.884095 7.933806 7.525225 30 C 10.599631 9.794842 7.556630 6.563007 6.190012 31 C 14.291591 13.506489 11.228601 10.244037 9.881673 32 H 1.080278 3.135928 4.463178 4.879503 5.419478 33 H 3.151381 1.080339 2.874026 4.065934 4.434130 34 H 5.149374 5.491786 4.171467 2.767690 2.225746 35 H 7.390805 6.921956 6.321536 5.349350 3.795161 36 H 5.952178 4.887340 2.759239 2.183895 2.210212 37 H 9.279060 9.327781 7.024202 5.724518 5.841890 38 H 11.210229 10.980896 8.580231 7.379584 7.366497 39 H 13.431797 13.001322 10.602876 9.474231 9.315442 40 H 12.398300 11.382425 9.272290 8.418277 7.927456 41 H 9.924572 8.984314 6.846403 5.938429 5.480522 42 H 4.144357 2.665331 1.087241 2.176406 2.903268 43 H 3.898007 3.170607 1.093522 2.117922 3.548668 16 17 18 19 20 16 C 0.000000 17 C 1.346229 0.000000 18 C 2.416720 1.455081 0.000000 19 C 2.751205 2.363600 1.343684 0.000000 20 C 2.443742 2.736119 2.361482 1.330495 0.000000 21 C 2.636320 3.729857 4.052044 3.624815 2.650194 22 C 3.092549 4.134888 4.649071 4.579623 3.878139 23 C 4.718140 5.569323 6.306924 6.611183 6.137403 24 C 4.833331 5.572704 6.001175 6.182004 5.779440 25 C 6.094121 6.660171 6.900133 7.105255 6.849605 26 C 7.172267 7.727317 8.081364 8.394898 8.157167 27 C 8.380680 8.832966 9.054089 9.368478 9.221724 28 C 8.655749 9.009039 9.004211 9.229314 9.167558 29 C 7.797226 8.123541 7.970803 8.082675 8.035052 30 C 6.482777 6.907572 6.850536 6.937015 6.792767 31 C 10.023288 10.305457 10.217537 10.447028 10.452621 32 H 5.581833 6.219554 6.901808 6.485638 5.656070 33 H 5.541075 6.147049 6.024164 4.904290 3.888476 34 H 1.082938 2.109708 3.401738 3.833781 3.432984 35 H 3.302285 2.193646 1.088347 2.161513 3.331105 36 H 3.478586 4.385029 4.368143 3.693235 2.728026 37 H 5.536819 6.330122 7.157624 7.569124 7.140571 38 H 7.225624 7.855526 8.393084 8.769591 8.468312 39 H 9.246432 9.700513 9.993875 10.365509 10.218854 40 H 8.292049 8.530072 8.196088 8.226248 8.254447 41 H 5.927318 6.326204 6.118009 6.069710 5.927285 42 H 4.310611 5.248970 5.263823 4.244419 2.945106 43 H 4.673829 5.869453 6.282785 5.516555 4.192420 21 22 23 24 25 21 C 0.000000 22 C 1.477633 0.000000 23 C 3.889179 2.423794 0.000000 24 C 3.613233 2.216712 1.368060 0.000000 25 C 4.864817 3.587329 2.539785 1.475097 0.000000 26 C 6.097841 4.721800 3.023029 2.507175 1.401096 27 C 7.282921 5.973931 4.406195 3.778434 2.421969 28 C 7.449902 6.306073 5.207941 4.267779 2.792801 29 C 6.488499 5.517912 4.953529 3.764536 2.421826 30 C 5.126955 4.131755 3.772273 2.485379 1.400498 31 C 8.830981 7.726978 6.621979 5.705992 4.231026 32 H 6.309803 7.333460 9.053458 9.471112 10.902197 33 H 5.003153 6.454354 8.788408 8.598866 9.773009 34 H 2.964911 3.067611 4.270488 4.687651 6.036040 35 H 4.858251 5.260053 6.671113 6.277534 6.990983 36 H 1.085509 2.130871 4.485767 3.910220 4.942685 37 H 4.931527 3.482820 1.080085 2.212080 2.944546 38 H 6.292726 4.840174 2.723351 2.734323 2.161993 39 H 8.227896 6.868883 5.068932 4.654653 3.406435 40 H 6.951226 6.156276 5.896659 4.634803 3.406412 41 H 4.470394 3.733024 4.038140 2.675430 2.146494 42 H 2.751622 4.143995 6.479074 6.199386 7.343285 43 H 3.081730 4.108708 6.086858 6.124811 7.397673 26 27 28 29 30 26 C 0.000000 27 C 1.385702 0.000000 28 C 2.407686 1.399974 0.000000 29 C 2.789647 2.427120 1.398871 0.000000 30 C 2.415479 2.790479 2.408207 1.386875 0.000000 31 C 3.722029 2.455728 1.438225 2.456068 3.723456 32 H 11.923026 13.244575 13.629498 12.757331 11.380830 33 H 11.050740 12.173701 12.159763 11.019166 9.770103 34 H 6.968019 8.247466 8.694781 7.979581 6.648738 35 H 8.121129 8.977658 8.846720 7.831253 6.837399 36 H 6.261172 7.325587 7.309410 6.224465 4.934207 37 H 2.912977 4.246711 5.282529 5.310249 4.312072 38 H 1.084623 2.133605 3.386082 3.874175 3.403339 39 H 2.149470 1.084092 2.155929 3.407627 3.874541 40 H 3.873861 3.407754 2.154756 1.084240 2.150555 41 H 3.393614 3.873870 3.394401 2.148230 1.083461 42 H 8.601502 9.716210 9.741465 8.657933 7.390873 43 H 8.486804 9.701465 9.954990 9.052617 7.740009 31 32 33 34 35 31 C 0.000000 32 H 15.043571 0.000000 33 H 13.450597 4.167228 0.000000 34 H 10.092208 5.545206 6.113243 0.000000 35 H 9.974376 7.940064 7.015324 4.185920 0.000000 36 H 8.628694 6.877199 4.862871 3.975740 5.102076 37 H 6.624958 9.745862 9.766137 4.961082 7.463482 38 H 4.587244 11.773483 11.260339 6.860826 8.497330 39 H 2.673171 14.057238 13.151854 9.032492 9.900918 40 H 2.673738 13.234850 11.204614 8.594768 7.990912 41 H 4.601438 10.753596 8.889167 6.244766 6.143073 42 H 11.049591 5.193744 2.567839 4.796033 6.230119 43 H 11.315900 4.804443 3.523514 4.760377 7.290776 36 37 38 39 40 36 H 0.000000 37 H 5.559192 0.000000 38 H 6.610065 2.252539 0.000000 39 H 8.324568 4.699882 2.461203 0.000000 40 H 6.547702 6.332124 4.958357 4.300134 0.000000 41 H 4.132069 4.784586 4.295081 4.957948 2.484116 42 H 2.488508 7.486821 8.828802 10.682691 8.926647 43 H 3.233090 6.967329 8.513774 10.568138 9.494660 41 42 43 41 H 0.000000 42 H 6.576422 0.000000 43 H 7.117324 1.781188 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266317 0.0637152 0.0617942 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4187210239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000246 0.000190 -0.000132 Rot= 1.000000 -0.000005 -0.000000 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2104 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1875 5. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940043 A.U. after 6 cycles NFock= 6 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 0.000005775 0.000005790 0.000001942 2 9 0.000009434 0.000008763 0.000002476 3 9 0.000012351 0.000004275 -0.000005287 4 8 -0.000009522 0.000005070 0.000011757 5 1 0.000005204 -0.000000388 -0.000009249 6 7 -0.000012730 -0.000000969 0.000021040 7 7 -0.000002859 0.000000263 -0.000009646 8 7 0.000008574 0.000013281 0.000018686 9 7 0.000007356 0.000000686 -0.000000617 10 7 -0.000015235 0.000001023 -0.000001925 11 6 0.000006885 -0.000004581 -0.000020603 12 6 0.000004339 0.000011087 -0.000019998 13 6 0.000008872 0.000004180 -0.000004608 14 6 -0.000010084 -0.000008573 0.000010209 15 6 0.000003128 0.000011678 -0.000014039 16 6 0.000012847 -0.000005263 0.000002745 17 6 -0.000018765 -0.000003154 -0.000001807 18 6 -0.000001666 -0.000004520 0.000001992 19 6 0.000006009 0.000012110 0.000005058 20 6 -0.000021729 -0.000017174 0.000008482 21 6 0.000002798 0.000000829 -0.000002705 22 6 0.000000246 0.000003754 -0.000005482 23 6 -0.000008640 -0.000010111 0.000001720 24 6 -0.000000028 -0.000003364 -0.000000220 25 6 -0.000001621 -0.000011659 -0.000002469 26 6 -0.000003148 -0.000005261 0.000012576 27 6 -0.000000103 -0.000016222 -0.000011193 28 6 -0.000014684 0.000011736 0.000007563 29 6 0.000003301 -0.000005368 -0.000013246 30 6 0.000003802 0.000020414 0.000010903 31 6 0.000032748 -0.000015206 -0.000001435 32 1 -0.000001352 0.000001641 0.000002056 33 1 0.000000088 -0.000001037 0.000000764 34 1 -0.000000105 0.000002323 0.000001172 35 1 -0.000005196 -0.000001167 -0.000002531 36 1 -0.000002572 -0.000002262 0.000001065 37 1 0.000000841 0.000000615 0.000000880 38 1 0.000001013 -0.000000769 -0.000000657 39 1 0.000000195 -0.000003282 -0.000000126 40 1 -0.000000230 -0.000000226 0.000000842 41 1 -0.000001334 -0.000002846 0.000003381 42 1 0.000001882 -0.000000394 0.000000408 43 1 -0.000006083 0.000004278 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032748 RMS 0.000008556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028408 RMS 0.000004491 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.56D-08 DEPred=-2.17D-08 R= 7.16D-01 Trust test= 7.16D-01 RLast= 2.26D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00362 0.01033 0.01103 0.01110 Eigenvalues --- 0.01394 0.01449 0.01519 0.01719 0.01787 Eigenvalues --- 0.01807 0.01833 0.01887 0.02041 0.02091 Eigenvalues --- 0.02094 0.02145 0.02152 0.02165 0.02182 Eigenvalues --- 0.02183 0.02206 0.02213 0.02217 0.02332 Eigenvalues --- 0.02341 0.02394 0.02453 0.02522 0.02535 Eigenvalues --- 0.02556 0.02627 0.02925 0.03415 0.03989 Eigenvalues --- 0.04655 0.05483 0.05754 0.05916 0.06955 Eigenvalues --- 0.08291 0.09006 0.09216 0.11253 0.12635 Eigenvalues --- 0.12888 0.15690 0.15804 0.15935 0.15982 Eigenvalues --- 0.16000 0.16001 0.16008 0.16043 0.16157 Eigenvalues --- 0.16397 0.17680 0.18120 0.20404 0.21111 Eigenvalues --- 0.21998 0.22306 0.22879 0.23167 0.23439 Eigenvalues --- 0.23795 0.24029 0.24283 0.24657 0.24732 Eigenvalues --- 0.25000 0.25146 0.26015 0.26486 0.27319 Eigenvalues --- 0.29575 0.30020 0.30590 0.31885 0.32814 Eigenvalues --- 0.33376 0.33531 0.34358 0.34520 0.34839 Eigenvalues --- 0.34979 0.35114 0.35215 0.35307 0.35392 Eigenvalues --- 0.35420 0.35444 0.35602 0.35674 0.35845 Eigenvalues --- 0.35980 0.35992 0.36830 0.40396 0.41937 Eigenvalues --- 0.42458 0.42676 0.43629 0.45744 0.46434 Eigenvalues --- 0.46786 0.47694 0.48043 0.48663 0.50039 Eigenvalues --- 0.50465 0.51493 0.52058 0.53674 0.54284 Eigenvalues --- 0.55304 0.56868 0.58082 0.60425 0.62369 Eigenvalues --- 0.64230 0.66294 1.29956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.23699959D-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: 1.19667 -0.05965 -0.13702 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025855 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 3.29565 -0.00000 -0.00002 -0.00001 -0.00002 3.29563 R2 3.23988 0.00000 0.00001 0.00000 0.00001 3.23989 R3 2.53412 -0.00001 0.00002 -0.00002 0.00000 2.53412 R4 2.55068 0.00001 -0.00000 0.00002 0.00002 2.55070 R5 1.84800 0.00001 0.00001 0.00002 0.00003 1.84803 R6 2.60721 -0.00000 -0.00002 -0.00001 -0.00003 2.60718 R7 2.56031 -0.00001 -0.00001 -0.00001 -0.00002 2.56029 R8 2.49699 -0.00000 0.00001 -0.00001 -0.00001 2.49699 R9 2.55205 0.00002 -0.00000 0.00002 0.00001 2.55206 R10 2.49635 0.00000 0.00001 0.00000 0.00001 2.49636 R11 2.53534 0.00001 -0.00000 0.00002 0.00001 2.53535 R12 2.74870 0.00000 -0.00000 0.00000 -0.00000 2.74870 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60336 0.00001 -0.00001 0.00001 -0.00000 2.60336 R15 2.18800 0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86557 0.00001 -0.00001 0.00002 0.00001 2.86558 R19 2.05459 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06646 -0.00001 0.00001 -0.00001 0.00000 2.06646 R21 2.94191 -0.00000 0.00008 -0.00000 0.00007 2.94198 R22 2.78059 -0.00000 -0.00000 -0.00001 -0.00001 2.78058 R23 2.80372 -0.00000 -0.00001 -0.00000 -0.00002 2.80370 R24 2.78512 -0.00001 -0.00000 -0.00001 -0.00002 2.78510 R25 2.97731 0.00000 -0.00002 0.00001 -0.00001 2.97730 R26 2.54400 0.00001 0.00000 0.00001 0.00001 2.54402 R27 2.04646 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74970 -0.00000 -0.00003 0.00000 -0.00003 2.74968 R29 2.53920 0.00001 0.00001 0.00000 0.00001 2.53921 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51427 0.00000 0.00001 -0.00000 0.00001 2.51428 R32 2.79232 -0.00000 0.00000 0.00000 0.00000 2.79232 R33 2.05132 -0.00000 0.00001 -0.00000 0.00000 2.05132 R34 2.58526 0.00000 -0.00000 0.00000 0.00000 2.58526 R35 2.04107 -0.00000 0.00000 -0.00000 0.00000 2.04107 R36 2.78753 0.00000 0.00000 -0.00000 0.00000 2.78753 R37 2.64769 0.00001 -0.00000 0.00001 0.00000 2.64769 R38 2.64656 0.00002 -0.00001 0.00002 0.00001 2.64656 R39 2.61860 -0.00001 0.00000 -0.00001 -0.00001 2.61859 R40 2.04964 -0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64557 0.00001 -0.00000 0.00001 0.00001 2.64558 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64348 0.00000 -0.00001 0.00001 -0.00000 2.64348 R44 2.71785 -0.00001 0.00001 -0.00002 -0.00001 2.71785 R45 2.62081 -0.00001 0.00001 -0.00002 -0.00001 2.62081 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A1 1.55305 0.00001 -0.00000 0.00002 0.00002 1.55307 A2 1.87055 -0.00000 0.00002 -0.00001 0.00001 1.87056 A3 1.79447 0.00001 0.00001 0.00003 0.00004 1.79451 A4 1.79439 0.00001 0.00000 0.00001 0.00001 1.79440 A5 1.91150 -0.00001 0.00000 -0.00001 -0.00001 1.91149 A6 2.09689 -0.00000 0.00000 -0.00002 -0.00002 2.09687 A7 2.27478 0.00001 -0.00001 0.00003 0.00002 2.27480 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94976 A9 1.99947 -0.00001 -0.00001 -0.00002 -0.00003 1.99945 A10 2.15886 0.00001 -0.00001 0.00003 0.00002 2.15888 A11 2.12485 0.00000 0.00001 -0.00001 0.00001 2.12486 A12 1.92492 -0.00000 -0.00001 -0.00001 -0.00002 1.92490 A13 2.21638 0.00000 -0.00001 0.00001 -0.00000 2.21638 A14 2.14187 0.00000 0.00002 0.00000 0.00002 2.14189 A15 1.92561 0.00000 -0.00001 0.00001 0.00000 1.92562 A16 1.88734 -0.00000 0.00000 0.00001 0.00001 1.88735 A17 1.90341 0.00000 -0.00001 0.00000 -0.00001 1.90339 A18 1.96131 0.00000 0.00002 0.00000 0.00002 1.96133 A19 1.87404 -0.00000 0.00000 -0.00002 -0.00002 1.87403 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97884 0.00001 -0.00001 0.00001 0.00001 1.97885 A22 2.00899 -0.00000 -0.00002 -0.00001 -0.00003 2.00897 A23 2.00091 -0.00000 0.00001 -0.00000 0.00000 2.00091 A24 2.11844 -0.00000 0.00002 -0.00000 0.00002 2.11846 A25 2.10642 -0.00000 0.00002 -0.00002 0.00000 2.10643 A26 2.03494 -0.00000 -0.00005 -0.00000 -0.00005 2.03490 A27 2.14670 0.00000 -0.00003 0.00002 -0.00001 2.14669 A28 1.94497 0.00000 0.00002 -0.00000 0.00002 1.94499 A29 2.07697 -0.00000 0.00004 -0.00001 0.00002 2.07699 A30 2.10614 0.00000 0.00002 -0.00000 0.00002 2.10616 A31 2.10077 0.00000 -0.00001 -0.00000 -0.00001 2.10076 A32 2.08480 0.00000 0.00002 0.00000 0.00002 2.08482 A33 2.09753 -0.00000 -0.00001 -0.00000 -0.00001 2.09752 A34 2.11087 0.00001 -0.00002 0.00002 -0.00000 2.11087 A35 2.07458 -0.00001 0.00000 -0.00002 -0.00001 2.07456 A36 2.08033 -0.00000 0.00002 0.00000 0.00002 2.08035 A37 2.01031 0.00000 0.00002 0.00000 0.00002 2.01033 A38 2.06787 -0.00000 0.00001 -0.00001 -0.00000 2.06787 A39 2.18357 0.00000 -0.00003 0.00002 -0.00001 2.18356 A40 2.16471 -0.00001 -0.00002 -0.00000 -0.00002 2.16469 A41 2.06275 -0.00000 -0.00001 0.00000 -0.00000 2.06274 A42 2.13382 -0.00000 -0.00001 -0.00001 -0.00002 2.13380 A43 2.07649 0.00001 0.00002 0.00000 0.00002 2.07652 A44 2.18331 -0.00000 0.00000 -0.00002 -0.00002 2.18330 A45 2.03351 0.00000 -0.00001 0.00001 -0.00000 2.03351 A46 2.13249 0.00000 0.00001 0.00002 0.00003 2.13252 A47 1.93689 0.00000 -0.00002 0.00002 -0.00001 1.93688 A48 1.94710 -0.00000 0.00000 -0.00001 -0.00001 1.94709 A49 1.99308 -0.00000 0.00000 -0.00001 -0.00001 1.99308 A50 2.19261 -0.00000 0.00000 -0.00000 0.00000 2.19262 A51 2.09742 0.00001 -0.00001 0.00001 0.00001 2.09743 A52 1.93241 -0.00001 -0.00000 -0.00002 -0.00002 1.93239 A53 2.10133 0.00001 -0.00001 0.00002 0.00000 2.10133 A54 2.24944 0.00000 0.00002 -0.00000 0.00001 2.24946 A55 1.99640 0.00000 -0.00000 0.00001 0.00001 1.99641 A56 2.07821 0.00000 -0.00000 0.00000 0.00000 2.07821 A57 2.20854 -0.00001 0.00000 -0.00001 -0.00001 2.20854 A58 2.11695 -0.00000 0.00000 -0.00001 -0.00000 2.11694 A59 2.08712 0.00000 -0.00000 0.00000 0.00000 2.08712 A60 2.07911 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10669 -0.00000 0.00000 -0.00000 0.00000 2.10669 A62 2.10013 0.00000 -0.00000 -0.00000 -0.00001 2.10012 A63 2.07633 0.00000 0.00000 0.00001 0.00001 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 0.00000 2.08754 A65 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A66 2.09255 0.00000 -0.00000 -0.00000 -0.00001 2.09254 A67 2.09905 0.00000 -0.00001 -0.00000 -0.00001 2.09904 A68 2.09116 -0.00000 0.00001 -0.00000 0.00000 2.09116 A69 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 0.00000 0.00001 2.08821 A71 2.09205 0.00000 -0.00000 -0.00000 -0.00001 2.09205 A72 2.10293 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A73 2.10576 -0.00000 -0.00000 -0.00001 -0.00001 2.10575 A74 2.07727 0.00000 0.00000 -0.00000 0.00000 2.07727 A75 2.10015 0.00000 -0.00000 0.00001 0.00001 2.10016 A76 3.14136 -0.00000 -0.00001 -0.00003 -0.00004 3.14131 A77 3.14207 -0.00003 0.00009 -0.00067 -0.00058 3.14148 D1 0.00964 0.00000 -0.00001 0.00008 0.00007 0.00971 D2 3.13907 0.00000 0.00001 0.00004 0.00004 3.13911 D3 -0.01091 -0.00000 0.00001 -0.00008 -0.00007 -0.01098 D4 3.12609 -0.00000 0.00001 -0.00002 -0.00002 3.12607 D5 -0.88959 0.00000 0.00010 0.00012 0.00022 -0.88938 D6 1.65854 0.00000 0.00010 0.00012 0.00022 1.65876 D7 2.87852 0.00000 0.00006 0.00013 0.00019 2.87871 D8 -0.00725 0.00000 -0.00001 0.00004 0.00003 -0.00722 D9 3.13420 -0.00000 0.00000 0.00000 0.00001 3.13421 D10 0.00624 -0.00000 0.00002 -0.00003 -0.00002 0.00622 D11 -3.12825 -0.00000 0.00001 -0.00004 -0.00002 -3.12827 D12 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00090 D13 3.13410 0.00000 -0.00009 -0.00001 -0.00010 3.13400 D14 0.00516 -0.00000 -0.00000 -0.00002 -0.00002 0.00514 D15 -3.13629 0.00000 -0.00001 0.00001 -0.00001 -3.13630 D16 -0.00357 0.00000 -0.00002 0.00002 0.00000 -0.00357 D17 3.13128 0.00000 -0.00002 0.00002 0.00001 3.13129 D18 -3.13770 0.00000 0.00009 0.00004 0.00013 -3.13757 D19 -0.00285 0.00000 0.00009 0.00004 0.00014 -0.00272 D20 -0.84121 0.00000 -0.00009 -0.00011 -0.00020 -0.84141 D21 -2.99262 -0.00000 -0.00011 -0.00012 -0.00023 -2.99285 D22 1.21312 -0.00000 -0.00010 -0.00012 -0.00023 1.21289 D23 2.29225 0.00000 -0.00021 -0.00013 -0.00034 2.29191 D24 0.14084 -0.00000 -0.00023 -0.00014 -0.00037 0.14047 D25 -1.93660 -0.00000 -0.00022 -0.00014 -0.00037 -1.93697 D26 -0.00547 -0.00000 0.00001 -0.00006 -0.00005 -0.00552 D27 -3.13563 -0.00000 -0.00001 -0.00001 -0.00002 -3.13566 D28 -0.00331 0.00000 -0.00000 -0.00001 -0.00001 -0.00332 D29 -3.13755 0.00000 -0.00001 0.00001 0.00000 -3.13755 D30 1.19958 -0.00000 -0.00002 -0.00005 -0.00007 1.19951 D31 -1.30706 -0.00000 0.00000 -0.00006 -0.00006 -1.30712 D32 -2.61039 -0.00000 0.00002 -0.00006 -0.00005 -2.61044 D33 -2.97586 0.00000 -0.00001 -0.00004 -0.00004 -2.97591 D34 0.80068 0.00000 0.00001 -0.00004 -0.00003 0.80065 D35 -0.50265 0.00000 0.00003 -0.00004 -0.00002 -0.50267 D36 -0.87275 -0.00000 0.00000 -0.00005 -0.00005 -0.87280 D37 2.90379 -0.00000 0.00002 -0.00006 -0.00003 2.90376 D38 1.60046 -0.00000 0.00004 -0.00006 -0.00002 1.60044 D39 -0.04248 -0.00000 -0.00006 0.00002 -0.00004 -0.04252 D40 -2.56158 -0.00000 0.00005 -0.00001 0.00003 -2.56154 D41 2.45405 0.00000 -0.00008 0.00003 -0.00004 2.45401 D42 -0.06505 -0.00000 0.00003 -0.00000 0.00003 -0.06502 D43 0.07358 0.00000 0.00007 0.00003 0.00010 0.07368 D44 2.66500 0.00000 0.00004 -0.00001 0.00003 2.66504 D45 -2.39181 -0.00000 0.00004 0.00003 0.00008 -2.39173 D46 0.19962 -0.00000 0.00001 -0.00001 0.00001 0.19962 D47 -2.88221 -0.00000 0.00020 -0.00005 0.00014 -2.88207 D48 0.27401 -0.00000 0.00018 -0.00003 0.00015 0.27416 D49 -0.29377 0.00000 0.00009 -0.00001 0.00007 -0.29369 D50 2.86246 0.00000 0.00007 0.00001 0.00008 2.86254 D51 2.28230 0.00000 0.00022 -0.00004 0.00017 2.28248 D52 -0.84466 0.00000 0.00020 -0.00002 0.00018 -0.84448 D53 0.08563 0.00000 -0.00025 0.00009 -0.00016 0.08546 D54 3.07830 0.00000 -0.00021 0.00007 -0.00014 3.07816 D55 -2.46142 -0.00000 -0.00013 0.00005 -0.00008 -2.46149 D56 0.53126 0.00000 -0.00009 0.00004 -0.00005 0.53120 D57 1.25645 -0.00000 -0.00027 0.00009 -0.00018 1.25627 D58 -2.03407 0.00000 -0.00023 0.00007 -0.00016 -2.03422 D59 -0.19850 0.00000 -0.00010 0.00003 -0.00007 -0.19857 D60 -2.55352 -0.00000 -0.00008 0.00001 -0.00008 -2.55359 D61 2.32446 0.00000 0.00005 -0.00000 0.00004 2.32451 D62 -0.03055 -0.00000 0.00006 -0.00003 0.00003 -0.03052 D63 3.13610 -0.00000 -0.00002 -0.00001 -0.00003 3.13607 D64 -0.20715 -0.00000 -0.00003 0.00001 -0.00002 -0.20717 D65 -0.02024 -0.00000 0.00000 -0.00003 -0.00003 -0.02027 D66 2.91970 -0.00000 -0.00001 -0.00001 -0.00002 2.91968 D67 -2.82704 0.00000 -0.00004 -0.00000 -0.00005 -2.82709 D68 0.52412 -0.00000 -0.00005 -0.00005 -0.00010 0.52402 D69 0.51198 -0.00000 -0.00003 -0.00003 -0.00006 0.51192 D70 -2.42004 -0.00000 -0.00003 -0.00008 -0.00012 -2.42015 D71 -0.27688 0.00000 0.00003 0.00006 0.00008 -0.27680 D72 2.63927 0.00000 0.00004 0.00011 0.00014 2.63941 D73 2.73178 -0.00000 0.00008 -0.00008 0.00000 2.73178 D74 -0.25454 -0.00000 0.00004 -0.00006 -0.00002 -0.25457 D75 -0.13137 -0.00000 -0.00005 -0.00013 -0.00018 -0.13155 D76 2.99740 -0.00000 -0.00003 -0.00018 -0.00021 2.99718 D77 1.18633 -0.00000 0.00000 -0.00013 -0.00013 1.18620 D78 -1.96809 -0.00000 0.00003 -0.00018 -0.00016 -1.96825 D79 -2.74584 0.00000 -0.00002 -0.00010 -0.00012 -2.74596 D80 0.38292 -0.00000 0.00000 -0.00015 -0.00015 0.38278 D81 0.01050 0.00000 -0.00001 0.00007 0.00006 0.01057 D82 -3.13908 0.00000 -0.00000 0.00005 0.00005 -3.13903 D83 -3.12600 -0.00000 -0.00000 0.00000 0.00000 -3.12600 D84 0.00760 -0.00000 0.00000 -0.00001 -0.00001 0.00759 D85 -3.01294 -0.00000 0.00000 -0.00002 -0.00002 -3.01296 D86 0.12948 -0.00000 0.00000 -0.00002 -0.00002 0.12946 D87 0.13699 -0.00000 -0.00000 -0.00001 -0.00001 0.13698 D88 -3.00379 -0.00000 -0.00000 -0.00000 -0.00000 -3.00379 D89 -3.13347 0.00000 -0.00000 0.00001 0.00000 -3.13346 D90 0.01754 -0.00000 -0.00000 -0.00000 -0.00000 0.01754 D91 0.00731 0.00000 -0.00000 0.00000 -0.00000 0.00730 D92 -3.12487 -0.00000 -0.00000 -0.00001 -0.00001 -3.12488 D93 3.13500 -0.00000 0.00000 -0.00001 -0.00000 3.13499 D94 -0.00522 -0.00000 0.00000 -0.00001 -0.00000 -0.00522 D95 -0.00579 -0.00000 0.00000 -0.00000 0.00000 -0.00579 D96 3.13718 -0.00000 0.00000 -0.00000 0.00000 3.13718 D97 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 -0.00000 0.00001 0.00001 -0.00847 D101 -0.00135 0.00000 -0.00000 0.00001 0.00001 -0.00134 D102 -3.14035 0.00000 -0.00000 0.00003 0.00002 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00331 0.00000 -0.00000 0.00002 0.00002 -0.00329 D105 0.00284 -0.00000 -0.00000 -0.00001 -0.00001 0.00282 D106 -3.14008 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D107 -3.14135 -0.00000 0.00000 -0.00003 -0.00003 -3.14138 D108 -0.00108 -0.00000 0.00000 -0.00002 -0.00002 -0.00110 D109 0.00078 0.00000 -0.00000 0.00001 0.00001 0.00079 D110 3.14098 0.00000 -0.00000 0.00001 0.00001 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001598 0.000006 NO RMS Displacement 0.000259 0.000004 NO Predicted change in Energy=-1.589830D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.603085 5.320232 7.276047 2 9 0 -1.119080 7.951954 3.829133 3 9 0 3.884966 9.618746 3.853200 4 8 0 3.103439 5.632082 4.900410 5 1 0 3.261387 5.388565 3.966543 6 7 0 5.284309 7.424272 0.958105 7 7 0 4.382412 6.024634 2.473397 8 7 0 4.961195 7.076826 3.091245 9 7 0 2.044274 7.546028 8.476831 10 7 0 -0.358122 9.391696 15.465889 11 6 0 4.598986 6.279901 1.195500 12 6 0 5.490164 7.900172 2.173467 13 6 0 4.931899 7.178552 4.541935 14 6 0 3.527200 6.935459 5.058844 15 6 0 2.413412 8.013973 4.917397 16 6 0 1.054661 7.524805 4.577191 17 6 0 0.110838 8.382402 4.145825 18 6 0 0.345839 9.813654 4.262051 19 6 0 1.634990 10.188026 4.203407 20 6 0 2.660217 9.353627 4.354777 21 6 0 3.056964 7.588030 6.290961 22 6 0 2.273723 6.928112 7.356064 23 6 0 0.972887 5.537442 8.855632 24 6 0 1.307299 6.770523 9.344786 25 6 0 0.949204 7.317465 10.667107 26 6 0 0.335755 6.520356 11.642490 27 6 0 -0.004139 7.049288 12.877341 28 6 0 0.272845 8.393417 13.153994 29 6 0 0.890484 9.198657 12.191211 30 6 0 1.224769 8.659431 10.957963 31 6 0 -0.076596 8.946609 14.434757 32 1 0 4.249960 5.617797 0.416525 33 1 0 5.998549 8.816806 2.435112 34 1 0 0.823236 6.473092 4.691614 35 1 0 -0.476983 10.450442 4.581378 36 1 0 3.683175 8.380356 6.688969 37 1 0 0.395468 4.755194 9.326017 38 1 0 0.127532 5.474639 11.443670 39 1 0 -0.478009 6.429293 13.629878 40 1 0 1.103267 10.238447 12.412892 41 1 0 1.702937 9.273177 10.203936 42 1 0 5.311507 8.158623 4.820231 43 1 0 5.575095 6.403199 4.967278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.120288 0.000000 3 F 5.949797 5.274395 0.000000 4 O 2.827006 4.935494 4.195346 0.000000 5 H 3.702358 5.077236 4.277397 0.977935 0.000000 6 N 7.608862 7.037374 3.893000 4.848702 4.157765 7 N 5.593415 5.984896 3.881874 2.771329 1.972502 8 N 5.645803 6.187089 2.863599 2.968438 2.550631 9 N 2.567235 5.636726 5.390943 4.192350 5.145747 10 N 9.353965 11.750149 12.365674 11.736543 12.702790 11 C 6.846126 6.513683 4.326786 4.047554 3.203487 12 C 6.913884 6.813664 2.889924 4.275150 3.806670 13 C 4.691452 6.141708 2.743168 2.421434 2.515103 14 C 3.350696 4.912572 2.963377 1.379662 1.912240 15 C 3.670981 3.696845 2.423485 2.479885 2.918210 16 C 3.527709 2.338203 3.594353 2.807911 3.131462 17 C 4.626227 1.340998 3.982238 4.133923 4.349846 18 C 5.554789 2.408180 3.567992 5.049496 5.307463 19 C 5.756522 3.567212 2.347151 4.837229 5.073076 20 C 5.091131 4.064981 1.349770 3.787355 4.029125 21 C 2.868286 4.861314 3.279036 2.400317 3.206611 22 C 1.743971 4.999860 4.701667 2.897992 3.851563 23 C 1.714474 5.955828 7.082484 4.493550 5.400240 24 C 2.543721 6.140482 6.701811 4.926930 5.886745 25 C 3.989460 7.172048 7.768135 6.382479 7.346047 26 C 4.702366 8.075553 9.103294 7.341985 8.292192 27 C 6.078429 9.161220 10.156888 8.677380 9.634520 28 C 6.764929 9.438505 10.052543 9.151987 10.117795 29 C 6.301493 8.690049 8.869375 8.412692 9.369266 30 C 4.984965 7.537530 7.646868 7.027672 7.982877 31 C 8.198723 10.703054 11.318794 10.583122 11.549256 32 H 7.358501 6.776487 5.286922 4.628169 3.692215 33 H 7.414903 7.304239 2.668579 4.960023 4.646523 34 H 2.935394 2.589111 4.469034 2.439307 2.765232 35 H 6.156864 2.687118 4.499840 6.011472 6.322660 36 H 3.746438 5.605697 3.100954 3.329872 4.066980 37 H 2.445400 6.536731 8.110639 5.261942 6.110533 38 H 4.423820 8.103845 9.429060 7.189928 8.107767 39 H 6.777325 9.939018 11.171016 9.469209 10.413753 40 H 7.129224 9.156844 9.021652 9.036408 9.975954 41 H 4.920191 7.095599 6.724025 6.583795 7.511594 42 H 5.276352 6.509794 2.258789 3.356397 3.550352 43 H 4.720180 6.964624 3.799665 2.590015 2.717388 6 7 8 9 10 6 N 0.000000 7 N 2.251336 0.000000 8 N 2.185271 1.350494 0.000000 9 N 8.188033 6.619875 6.142728 0.000000 10 N 15.690238 14.234276 13.666951 7.617410 0.000000 11 C 1.354846 1.321017 2.088094 7.819681 15.424014 12 C 1.321348 2.198798 1.341650 7.192494 14.598479 13 C 3.609488 2.431525 1.454547 4.894570 12.337548 14 C 4.488032 2.871503 2.438806 3.775512 11.376968 15 C 4.926031 3.715853 3.271738 3.608989 10.993189 16 C 5.567568 4.213121 4.203538 4.023304 11.137548 17 C 6.151778 5.157754 5.132507 4.816151 11.374640 18 C 6.404193 5.818065 5.492042 5.078502 11.233859 19 C 5.611403 5.279687 4.688295 5.040816 11.465171 20 C 4.705917 4.193774 3.474887 4.542920 11.513845 21 C 5.781629 4.332991 3.758405 2.409425 9.954663 22 C 7.088278 5.394746 5.043144 1.300225 8.874971 23 C 9.193444 7.252251 7.176661 2.307765 7.766746 24 C 9.304860 7.564963 7.249245 1.377639 6.863823 25 C 10.633403 8.977484 8.575993 2.459417 5.388862 26 C 11.809375 10.034612 9.737974 3.740647 4.831608 27 C 13.045170 11.337274 10.973740 4.879266 3.508954 28 C 13.220957 11.686523 11.179130 5.072660 2.596062 29 C 12.191669 10.802957 10.192263 4.225994 3.509957 30 C 10.862901 9.428718 8.851596 2.840294 4.833545 31 C 14.583448 13.095603 12.551919 6.477391 1.157840 32 H 2.150939 2.100900 3.128698 8.576226 16.185181 33 H 2.151938 3.226390 2.129353 7.331680 14.509959 34 H 5.894489 4.217740 4.477542 4.119465 11.224921 35 H 7.448375 6.902541 6.570811 5.474204 10.936528 36 H 6.026651 4.879488 4.034370 2.564868 9.715411 37 H 10.052198 8.029047 8.068966 3.350885 7.730658 38 H 11.846539 9.943455 9.782347 4.094715 5.635374 39 H 13.955935 12.175981 11.877164 5.844904 3.487282 40 H 12.514505 11.282844 10.572254 4.860781 3.489045 41 H 10.086132 8.803059 8.125920 2.466262 5.652447 42 H 3.931415 3.305262 2.069394 4.941741 12.124158 43 H 4.147362 2.790206 2.085700 5.107810 12.423970 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480953 2.538117 0.000000 14 C 4.062501 3.620677 1.516400 0.000000 15 C 4.651479 4.124137 2.679864 1.556831 0.000000 16 C 5.054490 5.058901 3.892828 2.587038 1.483654 17 C 5.767877 5.749773 4.984856 3.820835 2.456199 18 C 6.323007 5.872621 5.296607 4.363479 2.818367 19 C 5.753801 4.921108 4.476733 3.858941 2.417071 20 C 4.815356 3.857363 3.150638 2.663627 1.473814 21 C 5.482040 4.792875 2.596564 1.471422 1.575520 22 C 6.616614 6.176545 3.879168 2.616959 2.673145 23 C 8.507495 8.404738 6.080707 4.784826 4.870115 24 C 8.802658 8.378561 6.030887 4.829541 4.729845 25 C 10.203372 9.648927 7.307454 6.184222 5.973960 26 C 11.285945 10.868957 8.483846 7.328166 7.195445 27 C 12.579592 12.061687 9.688145 8.579755 8.374716 28 C 12.891393 12.166991 9.866622 8.845785 8.518658 29 C 11.965692 11.099473 8.883989 7.933787 7.525367 30 C 10.599678 9.794765 7.556535 6.562992 6.190147 31 C 14.291617 13.506409 11.228489 10.244013 9.881806 32 H 1.080279 3.135951 4.463184 4.879523 5.419633 33 H 3.151397 1.080339 2.874078 4.065834 4.433902 34 H 5.149410 5.491615 4.171473 2.767682 2.225748 35 H 7.390740 6.921615 6.321615 5.349445 3.795218 36 H 5.952212 4.887284 2.759238 2.183887 2.210204 37 H 9.278987 9.327689 7.024194 5.724514 5.841889 38 H 11.210145 10.980788 8.580164 7.379549 7.366526 39 H 13.431752 13.001228 10.602792 9.474203 9.315517 40 H 12.398388 11.382365 9.272181 8.418265 7.927623 41 H 9.924652 8.984245 6.846305 5.938419 5.480681 42 H 4.144388 2.665347 1.087239 2.176423 2.903328 43 H 3.897987 3.170729 1.093523 2.117914 3.548707 16 17 18 19 20 16 C 0.000000 17 C 1.346236 0.000000 18 C 2.416727 1.455066 0.000000 19 C 2.751225 2.363606 1.343690 0.000000 20 C 2.443740 2.736105 2.361476 1.330498 0.000000 21 C 2.636327 3.729919 4.052170 3.624896 2.650198 22 C 3.092618 4.135053 4.649302 4.579767 3.878173 23 C 4.718194 5.569489 6.307152 6.611317 6.137430 24 C 4.833501 5.573049 6.001604 6.182273 5.779533 25 C 6.094357 6.660636 6.900707 7.105621 6.849747 26 C 7.172460 7.727728 8.081881 8.395223 8.157285 27 C 8.380910 8.833447 9.054691 9.368860 9.221868 28 C 8.656054 9.009632 9.004946 9.229792 9.167756 29 C 7.797565 8.124183 7.971602 8.083202 8.035276 30 C 6.483097 6.908170 6.851276 6.937500 6.792972 31 C 10.023615 10.306094 10.218325 10.447543 10.452837 32 H 5.581914 6.219571 6.901844 6.485795 5.656284 33 H 5.540740 6.146576 6.023666 4.903852 3.888156 34 H 1.082937 2.109707 3.401734 3.833801 3.432993 35 H 3.302317 2.193634 1.088349 2.161516 3.331122 36 H 3.478601 4.385109 4.368306 3.693339 2.728031 37 H 5.536843 6.330248 7.157809 7.569228 7.140581 38 H 7.225738 7.855820 8.393472 8.769827 8.468379 39 H 9.246641 9.700961 9.994439 10.365867 10.218987 40 H 8.292431 8.530781 8.196973 8.226842 8.254709 41 H 5.927674 6.326845 6.118810 6.070249 5.927522 42 H 4.310630 5.248986 5.263891 4.244493 2.945169 43 H 4.673810 5.869424 6.282808 5.516598 4.192458 21 22 23 24 25 21 C 0.000000 22 C 1.477634 0.000000 23 C 3.889193 2.423807 0.000000 24 C 3.613239 2.216715 1.368061 0.000000 25 C 4.864824 3.587333 2.539781 1.475097 0.000000 26 C 6.097849 4.721804 3.023017 2.507174 1.401097 27 C 7.282924 5.973930 4.406177 3.778428 2.421965 28 C 7.449912 6.306078 5.207933 4.267780 2.792801 29 C 6.488505 5.517913 4.953520 3.764532 2.421822 30 C 5.126962 4.131760 3.772274 2.485382 1.400501 31 C 8.830988 7.726980 6.621968 5.705990 4.231023 32 H 6.309838 7.333461 9.053408 9.471108 10.902216 33 H 5.003038 6.454244 8.788321 8.598762 9.772904 34 H 2.964884 3.067612 4.270466 4.687728 6.036170 35 H 4.858483 5.260426 6.671502 6.278179 6.991828 36 H 1.085510 2.130865 4.485783 3.910207 4.942663 37 H 4.931540 3.482833 1.080086 2.212089 2.944551 38 H 6.292726 4.840170 2.723327 2.734315 2.161991 39 H 8.227904 6.868886 5.068917 4.654651 3.406435 40 H 6.951236 6.156281 5.896655 4.634803 3.406411 41 H 4.470401 3.733029 4.038144 2.675434 2.146497 42 H 2.751652 4.144001 6.479096 6.199364 7.343242 43 H 3.081712 4.108636 6.086802 6.124671 7.397487 26 27 28 29 30 26 C 0.000000 27 C 1.385696 0.000000 28 C 2.407687 1.399978 0.000000 29 C 2.789644 2.427119 1.398871 0.000000 30 C 2.415484 2.790481 2.408210 1.386871 0.000000 31 C 3.722028 2.455732 1.438223 2.456068 3.723455 32 H 11.922999 13.244563 13.629550 12.757424 11.380915 33 H 11.050644 12.173600 12.159662 11.019056 9.769991 34 H 6.968109 8.247586 8.694967 7.979798 6.648942 35 H 8.121910 8.978554 8.847787 7.832400 6.838459 36 H 6.261165 7.325570 7.309382 6.224420 4.934161 37 H 2.912973 4.246700 5.282529 5.310248 4.312082 38 H 1.084625 2.133605 3.386088 3.874174 3.403343 39 H 2.149469 1.084094 2.155930 3.407626 3.874545 40 H 3.873860 3.407755 2.154754 1.084243 2.150552 41 H 3.393618 3.873872 3.394404 2.148230 1.083460 42 H 8.601468 9.716158 9.741398 8.657855 7.390804 43 H 8.486629 9.701257 9.954755 9.052368 7.739782 31 32 33 34 35 31 C 0.000000 32 H 15.043633 0.000000 33 H 13.450491 4.167243 0.000000 34 H 10.092414 5.545301 6.112992 0.000000 35 H 9.975515 7.940054 7.014823 4.185933 0.000000 36 H 8.628658 6.877248 4.862792 3.975718 5.102364 37 H 6.624955 9.745781 9.766053 4.961033 7.463821 38 H 4.587248 11.773396 11.260242 6.860843 8.497948 39 H 2.673171 14.057202 13.151761 9.032592 9.901768 40 H 2.673735 13.234988 11.204506 8.595025 7.992168 41 H 4.601438 10.753723 8.889049 6.245001 6.144198 42 H 11.049511 5.193776 2.567883 4.796054 6.230256 43 H 11.315640 4.804393 3.523731 4.760361 7.290867 36 37 38 39 40 36 H 0.000000 37 H 5.559212 0.000000 38 H 6.610066 2.252520 0.000000 39 H 8.324561 4.699872 2.461209 0.000000 40 H 6.547650 6.332128 4.958358 4.300133 0.000000 41 H 4.132005 4.784599 4.295083 4.957951 2.484117 42 H 2.488536 7.486847 8.828778 10.682648 8.926559 43 H 3.233069 6.967285 8.513626 10.567942 9.494395 41 42 43 41 H 0.000000 42 H 6.576343 0.000000 43 H 7.117090 1.781184 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266204 0.0637140 0.0617935 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4084022866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000142 0.000112 -0.000088 Rot= 1.000000 -0.000003 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 3152 2970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1773 1310. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940044 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002402 0.000000399 -0.000000545 2 9 0.000008884 0.000007140 0.000003161 3 9 0.000009345 0.000001157 -0.000003371 4 8 -0.000004611 -0.000003845 -0.000001957 5 1 0.000001685 0.000002351 0.000003791 6 7 -0.000001416 0.000006139 0.000005846 7 7 -0.000002217 -0.000000605 -0.000006159 8 7 0.000004814 0.000012212 0.000011371 9 7 0.000004779 0.000003370 -0.000000621 10 7 0.000004335 -0.000002085 0.000008020 11 6 0.000003236 -0.000001406 -0.000005730 12 6 -0.000002098 0.000003906 -0.000017590 13 6 0.000008677 0.000001525 -0.000004636 14 6 -0.000011312 0.000002441 0.000009803 15 6 0.000009185 0.000004112 -0.000015145 16 6 0.000006941 0.000000944 0.000002521 17 6 -0.000017797 -0.000008471 -0.000003463 18 6 -0.000001517 0.000000544 0.000002736 19 6 0.000006245 0.000013679 0.000001147 20 6 -0.000018061 -0.000015863 0.000010062 21 6 0.000003977 -0.000000405 0.000000582 22 6 0.000002787 0.000004747 -0.000001242 23 6 -0.000000756 -0.000010115 -0.000001319 24 6 -0.000001891 -0.000002150 0.000000601 25 6 -0.000001325 -0.000008171 -0.000002738 26 6 -0.000003177 -0.000006794 0.000006272 27 6 -0.000000290 -0.000012382 -0.000002594 28 6 0.000003601 0.000003995 0.000009847 29 6 0.000004969 -0.000000978 -0.000008547 30 6 0.000001433 0.000014998 0.000007982 31 6 -0.000006424 -0.000008028 -0.000017070 32 1 -0.000000757 0.000002617 0.000002492 33 1 -0.000000934 -0.000001192 0.000002105 34 1 0.000001052 0.000001893 0.000000271 35 1 -0.000004046 -0.000002595 -0.000000566 36 1 -0.000002433 -0.000002377 0.000000542 37 1 0.000001772 0.000001235 0.000000589 38 1 0.000001019 0.000000314 0.000000277 39 1 0.000001251 -0.000003184 -0.000001048 40 1 0.000000157 -0.000001876 0.000000583 41 1 -0.000001496 -0.000002427 0.000003127 42 1 0.000000464 0.000000564 0.000000714 43 1 -0.000005648 0.000004669 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018061 RMS 0.000006111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012215 RMS 0.000003193 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= -1.33D-08 DEPred=-1.59D-08 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.27D-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 --- 0.00148 0.00328 0.01011 0.01103 0.01127 Eigenvalues --- 0.01339 0.01448 0.01532 0.01717 0.01787 Eigenvalues --- 0.01797 0.01833 0.01882 0.02046 0.02091 Eigenvalues --- 0.02094 0.02145 0.02152 0.02168 0.02182 Eigenvalues --- 0.02183 0.02206 0.02213 0.02218 0.02328 Eigenvalues --- 0.02339 0.02401 0.02439 0.02523 0.02536 Eigenvalues --- 0.02559 0.02629 0.02934 0.03426 0.04586 Eigenvalues --- 0.05023 0.05751 0.05925 0.06638 0.06958 Eigenvalues --- 0.08337 0.09032 0.09215 0.11077 0.12568 Eigenvalues --- 0.12857 0.15528 0.15804 0.15971 0.15982 Eigenvalues --- 0.16000 0.16001 0.16008 0.16048 0.16217 Eigenvalues --- 0.16325 0.17633 0.17992 0.20378 0.21127 Eigenvalues --- 0.21985 0.22332 0.22829 0.23236 0.23429 Eigenvalues --- 0.23662 0.24101 0.24309 0.24648 0.24701 Eigenvalues --- 0.25000 0.25173 0.26035 0.26333 0.27315 Eigenvalues --- 0.29333 0.30185 0.30654 0.31075 0.32925 Eigenvalues --- 0.33404 0.33808 0.34370 0.34561 0.34904 Eigenvalues --- 0.34998 0.35147 0.35218 0.35300 0.35406 Eigenvalues --- 0.35433 0.35493 0.35580 0.35681 0.35849 Eigenvalues --- 0.35951 0.36014 0.37403 0.40344 0.41945 Eigenvalues --- 0.42485 0.43271 0.44286 0.45747 0.46447 Eigenvalues --- 0.46966 0.47750 0.48064 0.48651 0.50254 Eigenvalues --- 0.50876 0.51459 0.52118 0.52898 0.54553 Eigenvalues --- 0.55374 0.56593 0.57729 0.59078 0.61714 Eigenvalues --- 0.64162 0.68621 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.08990571D-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: 1.05759 -0.05759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022490 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 3.29563 0.00000 -0.00000 0.00000 0.00000 3.29563 R2 3.23989 -0.00000 0.00000 -0.00000 -0.00000 3.23988 R3 2.53412 -0.00001 0.00000 -0.00002 -0.00002 2.53410 R4 2.55070 0.00001 0.00000 0.00001 0.00002 2.55071 R5 1.84803 -0.00000 0.00000 0.00001 0.00001 1.84804 R6 2.60718 0.00000 -0.00000 0.00000 0.00000 2.60718 R7 2.56029 0.00000 -0.00000 -0.00001 -0.00001 2.56028 R8 2.49699 -0.00000 -0.00000 -0.00001 -0.00001 2.49698 R9 2.55206 0.00001 0.00000 0.00001 0.00001 2.55208 R10 2.49636 -0.00000 0.00000 0.00000 0.00000 2.49636 R11 2.53535 0.00001 0.00000 0.00001 0.00001 2.53536 R12 2.74870 0.00000 -0.00000 0.00000 0.00000 2.74870 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60336 0.00001 -0.00000 0.00001 0.00001 2.60337 R15 2.18800 0.00001 -0.00000 0.00000 0.00000 2.18800 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86558 0.00001 0.00000 0.00002 0.00002 2.86560 R19 2.05458 -0.00000 -0.00000 0.00000 0.00000 2.05459 R20 2.06646 -0.00001 0.00000 -0.00001 -0.00001 2.06645 R21 2.94198 -0.00001 0.00000 -0.00005 -0.00004 2.94194 R22 2.78058 -0.00000 -0.00000 -0.00000 -0.00000 2.78058 R23 2.80370 -0.00000 -0.00000 0.00001 0.00001 2.80371 R24 2.78510 -0.00001 -0.00000 -0.00002 -0.00002 2.78508 R25 2.97730 0.00000 -0.00000 0.00003 0.00003 2.97733 R26 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00002 0.00002 2.74969 R29 2.53921 0.00001 0.00000 -0.00000 -0.00000 2.53920 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51428 0.00000 0.00000 -0.00000 -0.00000 2.51427 R32 2.79232 -0.00000 0.00000 -0.00000 -0.00000 2.79232 R33 2.05132 -0.00000 0.00000 -0.00001 -0.00001 2.05131 R34 2.58526 0.00000 0.00000 0.00000 0.00000 2.58526 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64769 0.00000 0.00000 0.00001 0.00001 2.64770 R38 2.64656 0.00001 0.00000 0.00002 0.00002 2.64658 R39 2.61859 -0.00001 -0.00000 -0.00001 -0.00001 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64558 0.00001 0.00000 0.00001 0.00001 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64348 0.00000 -0.00000 0.00001 0.00001 2.64349 R44 2.71785 -0.00001 -0.00000 -0.00002 -0.00002 2.71783 R45 2.62081 -0.00001 -0.00000 -0.00001 -0.00002 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04744 -0.00000 -0.00000 -0.00000 -0.00001 2.04744 A1 1.55307 0.00000 0.00000 0.00001 0.00001 1.55308 A2 1.87056 -0.00000 0.00000 0.00000 0.00000 1.87056 A3 1.79451 0.00000 0.00000 0.00002 0.00002 1.79453 A4 1.79440 0.00000 0.00000 0.00002 0.00002 1.79442 A5 1.91149 -0.00001 -0.00000 -0.00002 -0.00002 1.91147 A6 2.09687 -0.00000 -0.00000 -0.00001 -0.00001 2.09686 A7 2.27480 0.00001 0.00000 0.00003 0.00003 2.27483 A8 1.94976 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99945 -0.00000 -0.00000 -0.00002 -0.00002 1.99943 A10 2.15888 0.00000 0.00000 0.00002 0.00002 2.15890 A11 2.12486 -0.00000 0.00000 -0.00000 -0.00000 2.12486 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 2.21638 0.00000 -0.00000 0.00001 0.00001 2.21638 A14 2.14189 -0.00000 0.00000 -0.00001 -0.00001 2.14188 A15 1.92562 0.00000 0.00000 0.00001 0.00001 1.92563 A16 1.88735 -0.00000 0.00000 0.00001 0.00001 1.88736 A17 1.90339 0.00000 -0.00000 0.00001 0.00001 1.90340 A18 1.96133 -0.00000 0.00000 -0.00001 -0.00001 1.96132 A19 1.87403 -0.00000 -0.00000 -0.00001 -0.00001 1.87401 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97885 0.00001 0.00000 0.00003 0.00003 1.97888 A22 2.00897 0.00000 -0.00000 0.00000 0.00000 2.00897 A23 2.00091 -0.00000 0.00000 -0.00000 -0.00000 2.00091 A24 2.11846 -0.00001 0.00000 -0.00003 -0.00003 2.11843 A25 2.10643 -0.00000 0.00000 -0.00003 -0.00003 2.10640 A26 2.03490 -0.00000 -0.00000 0.00003 0.00003 2.03493 A27 2.14669 0.00000 -0.00000 0.00003 0.00003 2.14672 A28 1.94499 0.00000 0.00000 -0.00002 -0.00001 1.94497 A29 2.07699 -0.00000 0.00000 -0.00003 -0.00003 2.07697 A30 2.10616 0.00000 0.00000 -0.00002 -0.00001 2.10614 A31 2.10076 0.00000 -0.00000 -0.00001 -0.00001 2.10075 A32 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A33 2.09752 0.00000 -0.00000 0.00001 0.00001 2.09752 A34 2.11087 0.00001 -0.00000 0.00002 0.00002 2.11089 A35 2.07456 -0.00000 -0.00000 -0.00002 -0.00002 2.07454 A36 2.08035 -0.00000 0.00000 -0.00000 0.00000 2.08035 A37 2.01033 0.00000 0.00000 -0.00001 -0.00001 2.01032 A38 2.06787 -0.00000 -0.00000 -0.00002 -0.00002 2.06785 A39 2.18356 0.00000 -0.00000 0.00003 0.00003 2.18359 A40 2.16469 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-0.00001 2.11694 A59 2.08712 0.00000 0.00000 0.00000 0.00000 2.08713 A60 2.07912 0.00000 0.00000 0.00001 0.00001 2.07912 A61 2.10669 -0.00000 0.00000 -0.00000 -0.00000 2.10669 A62 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A63 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08754 A65 2.10309 -0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A67 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A68 2.09116 -0.00000 0.00000 -0.00001 -0.00000 2.09116 A69 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A71 2.09205 0.00000 -0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A73 2.10575 -0.00000 -0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14131 0.00000 -0.00000 -0.00001 -0.00001 3.14131 A77 3.14148 0.00001 -0.00003 0.00017 0.00014 3.14163 D1 0.00971 -0.00000 0.00000 0.00001 0.00001 0.00972 D2 3.13911 -0.00000 0.00000 -0.00001 -0.00001 3.13911 D3 -0.01098 0.00000 -0.00000 0.00000 -0.00000 -0.01098 D4 3.12607 0.00000 -0.00000 0.00000 0.00000 3.12607 D5 -0.88938 0.00000 0.00001 0.00011 0.00012 -0.88926 D6 1.65876 -0.00000 0.00001 0.00010 0.00012 1.65888 D7 2.87871 0.00000 0.00001 0.00013 0.00014 2.87885 D8 -0.00722 0.00000 0.00000 0.00004 0.00004 -0.00718 D9 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D10 0.00622 -0.00000 -0.00000 -0.00003 -0.00003 0.00619 D11 -3.12827 -0.00000 -0.00000 -0.00004 -0.00004 -3.12831 D12 -0.00090 0.00000 0.00000 0.00002 0.00002 -0.00089 D13 3.13400 0.00000 -0.00001 0.00002 0.00002 3.13402 D14 0.00514 -0.00000 -0.00000 -0.00004 -0.00004 0.00510 D15 -3.13630 0.00000 -0.00000 0.00001 0.00001 -3.13629 D16 -0.00357 -0.00000 0.00000 0.00001 0.00001 -0.00356 D17 3.13129 0.00000 0.00000 0.00002 0.00002 3.13131 D18 -3.13757 -0.00000 0.00001 0.00000 0.00001 -3.13756 D19 -0.00272 0.00000 0.00001 0.00001 0.00002 -0.00270 D20 -0.84141 -0.00000 -0.00001 -0.00007 -0.00008 -0.84149 D21 -2.99285 -0.00000 -0.00001 -0.00007 -0.00008 -2.99294 D22 1.21289 -0.00000 -0.00001 -0.00007 -0.00009 1.21280 D23 2.29191 0.00000 -0.00002 -0.00007 -0.00009 2.29183 D24 0.14047 -0.00000 -0.00002 -0.00006 -0.00009 0.14038 D25 -1.93697 -0.00000 -0.00002 -0.00007 -0.00009 -1.93706 D26 -0.00552 0.00000 -0.00000 -0.00001 -0.00001 -0.00553 D27 -3.13566 0.00000 -0.00000 0.00000 0.00000 -3.13565 D28 -0.00332 0.00000 -0.00000 0.00001 0.00001 -0.00330 D29 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D30 1.19951 0.00000 -0.00000 -0.00009 -0.00009 1.19942 D31 -1.30712 0.00000 -0.00000 -0.00009 -0.00010 -1.30721 D32 -2.61044 -0.00000 -0.00000 -0.00010 -0.00010 -2.61054 D33 -2.97591 0.00000 -0.00000 -0.00008 -0.00008 -2.97599 D34 0.80065 0.00000 -0.00000 -0.00009 -0.00009 0.80057 D35 -0.50267 0.00000 -0.00000 -0.00009 -0.00009 -0.50276 D36 -0.87280 -0.00000 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0.00008 0.00009 2.63950 D73 2.73178 -0.00000 0.00000 -0.00014 -0.00014 2.73164 D74 -0.25457 -0.00000 -0.00000 -0.00011 -0.00011 -0.25468 D75 -0.13155 -0.00000 -0.00001 -0.00016 -0.00017 -0.13172 D76 2.99718 -0.00000 -0.00001 -0.00018 -0.00019 2.99700 D77 1.18620 -0.00000 -0.00001 -0.00019 -0.00020 1.18601 D78 -1.96825 -0.00000 -0.00001 -0.00021 -0.00022 -1.96846 D79 -2.74596 -0.00000 -0.00001 -0.00015 -0.00015 -2.74611 D80 0.38278 -0.00000 -0.00001 -0.00016 -0.00017 0.38261 D81 0.01057 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D82 -3.13903 -0.00000 0.00000 0.00000 0.00001 -3.13903 D83 -3.12600 -0.00000 0.00000 -0.00001 -0.00001 -3.12601 D84 0.00759 0.00000 -0.00000 0.00000 0.00000 0.00759 D85 -3.01296 0.00000 -0.00000 0.00000 0.00000 -3.01296 D86 0.12946 0.00000 -0.00000 -0.00000 -0.00000 0.12946 D87 0.13698 -0.00000 -0.00000 -0.00001 -0.00001 0.13696 D88 -3.00379 -0.00000 -0.00000 -0.00001 -0.00001 -3.00380 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D90 0.01754 -0.00000 -0.00000 -0.00001 -0.00001 0.01753 D91 0.00730 0.00000 -0.00000 0.00000 0.00000 0.00731 D92 -3.12488 -0.00000 -0.00000 -0.00000 -0.00000 -3.12488 D93 3.13499 0.00000 -0.00000 0.00000 0.00000 3.13499 D94 -0.00522 0.00000 -0.00000 0.00000 0.00000 -0.00522 D95 -0.00579 -0.00000 0.00000 -0.00000 -0.00000 -0.00579 D96 3.13718 -0.00000 0.00000 -0.00000 -0.00000 3.13718 D97 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00001 0.00001 3.12854 D100 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D101 -0.00134 -0.00000 0.00000 -0.00001 -0.00001 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00282 0.00000 -0.00000 0.00001 0.00001 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 -0.00000 0.00001 0.00000 -3.14138 D108 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001069 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-4.929669D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602799 5.320443 7.275896 2 9 0 -1.119194 7.952004 3.829112 3 9 0 3.884787 9.618765 3.852861 4 8 0 3.103428 5.632165 4.900447 5 1 0 3.261544 5.388561 3.966626 6 7 0 5.284497 7.423987 0.958150 7 7 0 4.382745 6.024424 2.473574 8 7 0 4.961301 7.076809 3.091323 9 7 0 2.044201 7.546126 8.476803 10 7 0 -0.357728 9.391404 15.466119 11 6 0 4.599384 6.279518 1.195652 12 6 0 5.490195 7.900105 2.173447 13 6 0 4.931863 7.178720 4.541998 14 6 0 3.527135 6.935567 5.058831 15 6 0 2.413339 8.014022 4.917251 16 6 0 1.054590 7.524829 4.577055 17 6 0 0.110729 8.382430 4.145773 18 6 0 0.345714 9.813690 4.262047 19 6 0 1.634858 10.188073 4.203374 20 6 0 2.660097 9.353667 4.354617 21 6 0 3.056820 7.588180 6.290895 22 6 0 2.273560 6.928268 7.355984 23 6 0 0.972665 5.537590 8.855515 24 6 0 1.307188 6.770618 9.344730 25 6 0 0.949179 7.317492 10.667103 26 6 0 0.335696 6.520352 11.642442 27 6 0 -0.004116 7.049212 12.877338 28 6 0 0.272983 8.393305 13.154085 29 6 0 0.890661 9.198574 12.191347 30 6 0 1.224864 8.659423 10.958053 31 6 0 -0.076379 8.946419 14.434894 32 1 0 4.250523 5.617231 0.416760 33 1 0 5.998415 8.816857 2.434993 34 1 0 0.823198 6.473106 4.691444 35 1 0 -0.477127 10.450443 4.581396 36 1 0 3.682982 8.380535 6.688916 37 1 0 0.395206 4.755360 9.325880 38 1 0 0.127381 5.474668 11.443544 39 1 0 -0.478015 6.429198 13.629843 40 1 0 1.103531 10.238331 12.413106 41 1 0 1.703058 9.273187 10.204062 42 1 0 5.311358 8.158859 4.820209 43 1 0 5.575083 6.403481 4.967505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.120028 0.000000 3 F 5.949808 5.274323 0.000000 4 O 2.826981 4.935580 4.195347 0.000000 5 H 3.702344 5.077501 4.277383 0.977939 0.000000 6 N 7.608793 7.037648 3.893018 4.848648 4.157671 7 N 5.593389 5.985347 3.881969 2.771323 1.972465 8 N 5.645796 6.187304 2.863628 2.968436 2.550590 9 N 2.567232 5.636741 5.391144 4.192318 5.145747 10 N 9.353937 11.750389 12.366018 11.736478 12.702765 11 C 6.846073 6.514173 4.326890 4.047524 3.203422 12 C 6.913862 6.813805 2.889906 4.275129 3.806603 13 C 4.691488 6.141781 2.743192 2.421464 2.515092 14 C 3.350683 4.912609 2.963415 1.379663 1.912245 15 C 3.670907 3.696848 2.423486 2.479868 2.918251 16 C 3.527549 2.338212 3.594307 2.807935 3.131599 17 C 4.625982 1.340989 3.982190 4.133973 4.350055 18 C 5.554532 2.408166 3.567978 5.049524 5.307646 19 C 5.756322 3.567196 2.347158 4.837241 5.073211 20 C 5.091037 4.064955 1.349778 3.787354 4.029186 21 C 2.868281 4.861259 3.279149 2.400315 3.206628 22 C 1.743971 4.999764 4.701777 2.897970 3.851566 23 C 1.714473 5.955670 7.082584 4.493514 5.400224 24 C 2.543711 6.140444 6.701984 4.926887 5.886731 25 C 3.989449 7.172091 7.768368 6.382432 7.346033 26 C 4.702345 8.075547 9.103505 7.341915 8.292147 27 C 6.078402 9.161268 10.157134 8.677307 9.634475 28 C 6.764909 9.438646 10.052844 9.151932 10.117776 29 C 6.301484 8.690249 8.869707 8.412659 9.369276 30 C 4.984967 7.537696 7.647175 7.027652 7.982898 31 C 8.198694 10.703221 11.319113 10.583059 11.549230 32 H 7.358416 6.777107 5.287043 4.628120 3.692142 33 H 7.414897 7.304238 2.668488 4.960007 4.646458 34 H 2.935269 2.589139 4.468973 2.439327 2.765345 35 H 6.156567 2.687077 4.499860 6.011486 6.322836 36 H 3.746447 5.605624 3.101154 3.329871 4.066987 37 H 2.445410 6.536543 8.110723 5.261912 6.110519 38 H 4.423791 8.103747 9.429216 7.189839 8.107694 39 H 6.777297 9.939033 11.171247 9.469126 10.413692 40 H 7.129222 9.157115 9.022031 9.036393 9.975987 41 H 4.920202 7.095817 6.724367 6.583799 7.511644 42 H 5.276402 6.509767 2.258803 3.356423 3.550337 43 H 4.720242 6.964712 3.799682 2.590078 2.717404 6 7 8 9 10 6 N 0.000000 7 N 2.251320 0.000000 8 N 2.185273 1.350502 0.000000 9 N 8.188076 6.619904 6.142729 0.000000 10 N 15.690335 14.234285 13.666931 7.617405 0.000000 11 C 1.354843 1.321018 2.088116 7.819745 15.424105 12 C 1.321343 2.198795 1.341656 7.192529 14.598537 13 C 3.609498 2.431524 1.454548 4.894514 12.337429 14 C 4.488036 2.871551 2.438826 3.775501 11.376948 15 C 4.926071 3.715995 3.271772 3.609100 10.993390 16 C 5.567653 4.213368 4.203631 4.023409 11.137794 17 C 6.152026 5.158154 5.132695 4.816175 11.374872 18 C 6.404530 5.818487 5.492246 5.078472 11.234072 19 C 5.611730 5.280063 4.688480 5.040798 11.465361 20 C 4.706073 4.194007 3.474987 4.543012 11.514086 21 C 5.781667 4.333053 3.758432 2.409432 9.954672 22 C 7.088284 5.394769 5.043149 1.300226 8.874965 23 C 9.193409 7.252229 7.176651 2.307776 7.766718 24 C 9.304870 7.564962 7.249234 1.377643 6.863808 25 C 10.633442 8.977490 8.575983 2.459423 5.388847 26 C 11.809373 10.034575 9.737942 3.740652 4.831592 27 C 13.045189 11.337242 10.973706 4.879266 3.508944 28 C 13.221032 11.686534 11.179118 5.072662 2.596054 29 C 12.191787 10.803009 10.192273 4.226000 3.509956 30 C 10.863010 9.428776 8.851614 2.840307 4.833534 31 C 14.583532 13.095611 12.551902 6.477386 1.157840 32 H 2.150947 2.100898 3.128716 8.576292 16.185289 33 H 2.151936 3.226385 2.129352 7.331714 14.510027 34 H 5.894476 4.217895 4.477582 4.119608 11.225181 35 H 7.448736 6.902964 6.571014 5.474153 10.936773 36 H 6.026734 4.879553 4.034412 2.564835 9.715373 37 H 10.052146 8.029016 8.068956 3.350894 7.730611 38 H 11.846484 9.943375 9.782291 4.094714 5.635359 39 H 13.955929 12.175926 11.877119 5.844905 3.487270 40 H 12.514672 11.282932 10.572287 4.860793 3.489047 41 H 10.086284 8.803160 8.125963 2.466280 5.652439 42 H 3.931445 3.305274 2.069400 4.941704 12.124071 43 H 4.147385 2.790170 2.085703 5.107635 12.423640 11 12 13 14 15 11 C 0.000000 12 C 2.091873 0.000000 13 C 3.480968 2.538142 0.000000 14 C 4.062545 3.620688 1.516411 0.000000 15 C 4.651623 4.124133 2.679834 1.556808 0.000000 16 C 5.054725 5.058928 3.892849 2.587048 1.483659 17 C 5.768316 5.749900 4.984902 3.820852 2.456199 18 C 6.323517 5.872797 5.296623 4.363473 2.818363 19 C 5.754269 4.921282 4.476731 3.858926 2.417054 20 C 4.815629 3.857434 3.150624 2.663621 1.473803 21 C 5.482116 4.792910 2.596552 1.471421 1.575534 22 C 6.616648 6.176561 3.879152 2.616948 2.673167 23 C 8.507470 8.404736 6.080706 4.784816 4.870132 24 C 8.802682 8.378579 6.030842 4.829524 4.729926 25 C 10.203419 9.648961 7.307389 6.184208 5.974087 26 C 11.285941 10.868967 8.483779 7.328139 7.195544 27 C 12.579604 12.061706 9.688063 8.579726 8.374840 28 C 12.891469 12.167044 9.866531 8.845770 8.518828 29 C 11.965819 11.099552 8.883899 7.933787 7.525569 30 C 10.599802 9.794841 7.556460 6.562998 6.190340 31 C 14.291698 13.506464 11.228385 10.243993 9.881983 32 H 1.080278 3.135961 4.463190 4.879562 5.419804 33 H 3.151404 1.080337 2.874108 4.065834 4.433837 34 H 5.149526 5.491584 4.171493 2.767692 2.225750 35 H 7.391268 6.921804 6.321622 5.349430 3.795225 36 H 5.952312 4.887361 2.759225 2.183895 2.210232 37 H 9.278942 9.327680 7.024205 5.724507 5.841896 38 H 11.210079 10.980765 8.580103 7.379506 7.366575 39 H 13.431734 13.001234 10.602711 9.474169 9.315624 40 H 12.398567 11.382475 9.272092 8.418281 7.927862 41 H 9.924827 8.984349 6.846235 5.938444 5.480909 42 H 4.144423 2.665386 1.087240 2.176428 2.903259 43 H 3.897977 3.170780 1.093518 2.117912 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346237 0.000000 18 C 2.416737 1.455076 0.000000 19 C 2.751221 2.363607 1.343688 0.000000 20 C 2.443723 2.736091 2.361474 1.330497 0.000000 21 C 2.636321 3.729857 4.052063 3.624798 2.650190 22 C 3.092608 4.134959 4.649161 4.579653 3.878168 23 C 4.718162 5.569356 6.306985 6.611196 6.137423 24 C 4.833567 5.573026 6.001533 6.182226 5.779597 25 C 6.094488 6.660694 6.900718 7.105644 6.849871 26 C 7.172551 7.727742 8.081857 8.395221 8.157384 27 C 8.381037 8.833510 9.054720 9.368903 9.222003 28 C 8.656247 9.009780 9.005061 9.229904 9.167947 29 C 7.797804 8.124387 7.971771 8.083356 8.035503 30 C 6.483320 6.908342 6.851404 6.937619 6.793176 31 C 10.023821 10.306265 10.218470 10.447680 10.453044 32 H 5.582202 6.220108 6.902466 6.486351 5.656600 33 H 5.540683 6.146571 6.023689 4.903879 3.888121 34 H 1.082936 2.109712 3.401746 3.833795 3.432970 35 H 3.302331 2.193632 1.088349 2.161532 3.331144 36 H 3.478597 4.385040 4.368179 3.693227 2.728046 37 H 5.536794 6.330092 7.157622 7.569093 7.140561 38 H 7.225756 7.855751 8.393371 8.769762 8.468422 39 H 9.246743 9.700996 9.994444 10.365890 10.219104 40 H 8.292719 8.531051 8.197217 8.227061 8.254985 41 H 5.927940 6.327071 6.118992 6.070413 5.927766 42 H 4.310591 5.248942 5.263804 4.244390 2.945085 43 H 4.673835 5.869467 6.282794 5.516557 4.192418 21 22 23 24 25 21 C 0.000000 22 C 1.477632 0.000000 23 C 3.889203 2.423820 0.000000 24 C 3.613244 2.216718 1.368063 0.000000 25 C 4.864835 3.587337 2.539775 1.475097 0.000000 26 C 6.097855 4.721804 3.022997 2.507172 1.401100 27 C 7.282929 5.973925 4.406151 3.778419 2.421959 28 C 7.449923 6.306078 5.207914 4.267772 2.792794 29 C 6.488524 5.517919 4.953514 3.764531 2.421820 30 C 5.126986 4.131774 3.772282 2.485392 1.400511 31 C 8.830995 7.726972 6.621939 5.705973 4.231007 32 H 6.309915 7.333487 9.053358 9.471123 10.902261 33 H 5.003060 6.454260 8.788337 8.598789 9.772948 34 H 2.964912 3.067654 4.270483 4.687839 6.036337 35 H 4.858365 5.260260 6.671290 6.278077 6.991820 36 H 1.085507 2.130852 4.485789 3.910189 4.942641 37 H 4.931550 3.482847 1.080085 2.212087 2.944535 38 H 6.292721 4.840163 2.723299 2.734309 2.161993 39 H 8.227907 6.868881 5.068889 4.654643 3.406432 40 H 6.951266 6.156295 5.896655 4.634807 3.406413 41 H 4.470435 3.733050 4.038160 2.675447 2.146505 42 H 2.751642 4.144000 6.479121 6.199346 7.343206 43 H 3.081643 4.108564 6.086760 6.124526 7.397285 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407686 1.399985 0.000000 29 C 2.789652 2.427131 1.398874 0.000000 30 C 2.415499 2.790488 2.408205 1.386863 0.000000 31 C 3.722015 2.455727 1.438214 2.456064 3.723442 32 H 11.922979 13.244566 13.629632 12.757570 11.381055 33 H 11.050676 12.173640 12.159725 11.019133 9.770063 34 H 6.968233 8.247740 8.695183 7.980055 6.649189 35 H 8.121863 8.978572 8.847908 7.832584 6.838588 36 H 6.261152 7.325550 7.309355 6.224386 4.934131 37 H 2.912936 4.246654 5.282494 5.310228 4.312079 38 H 1.084624 2.133600 3.386088 3.874181 3.403356 39 H 2.149464 1.084094 2.155936 3.407636 3.874553 40 H 3.873869 3.407766 2.154758 1.084244 2.150547 41 H 3.393630 3.873876 3.394399 2.148223 1.083457 42 H 8.601441 9.716117 9.741339 8.657785 7.390746 43 H 8.486438 9.701026 9.954485 9.052085 7.739531 31 32 33 34 35 31 C 0.000000 32 H 15.043725 0.000000 33 H 13.450558 4.167253 0.000000 34 H 10.092638 5.545449 6.112905 0.000000 35 H 9.975675 7.940706 7.014862 4.185949 0.000000 36 H 8.628626 6.877347 4.862867 3.975745 5.102222 37 H 6.624907 9.745702 9.766065 4.961031 7.463582 38 H 4.587238 11.773299 11.260251 6.860896 8.497813 39 H 2.673167 14.057166 13.151795 9.032721 9.901757 40 H 2.673733 13.235197 11.204607 8.595323 7.992443 41 H 4.601425 10.753923 8.889137 6.245283 6.144388 42 H 11.049440 5.193805 2.567930 4.796033 6.230164 43 H 11.315344 4.804366 3.523806 4.760407 7.290831 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.610056 2.252473 0.000000 39 H 8.324546 4.699824 2.461206 0.000000 40 H 6.547619 6.332113 4.958367 4.300143 0.000000 41 H 4.131969 4.784604 4.295092 4.957956 2.484112 42 H 2.488537 7.486884 8.828763 10.682613 8.926483 43 H 3.232962 6.967271 8.513474 10.567722 9.494094 41 42 43 41 H 0.000000 42 H 6.576277 0.000000 43 H 7.116833 1.781179 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266128 0.0637132 0.0617928 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4013648881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000310 0.000149 -0.000098 Rot= 1.000000 -0.000003 -0.000002 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1929 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2771 1242. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 5 cycles NFock= 5 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 -0.000002634 -0.000003062 -0.000000947 2 9 0.000003998 0.000002842 0.000001617 3 9 0.000003587 0.000001275 -0.000000873 4 8 -0.000000704 -0.000003405 -0.000005794 5 1 0.000000766 0.000002972 0.000006725 6 7 0.000006493 0.000007049 -0.000002327 7 7 -0.000000028 -0.000003919 -0.000001014 8 7 0.000001188 0.000006097 0.000000490 9 7 0.000001034 0.000002321 0.000000495 10 7 -0.000000032 -0.000000985 0.000004685 11 6 -0.000002414 0.000005266 0.000005696 12 6 -0.000005224 0.000002199 -0.000009802 13 6 0.000003700 0.000000107 -0.000002826 14 6 -0.000005053 0.000003712 0.000003696 15 6 0.000004443 0.000001741 -0.000009487 16 6 0.000002400 0.000002540 0.000001689 17 6 -0.000009515 -0.000003923 -0.000001157 18 6 -0.000001298 -0.000001226 0.000002401 19 6 0.000004412 0.000012403 -0.000001942 20 6 -0.000010518 -0.000009831 0.000007676 21 6 0.000002447 -0.000001611 0.000000959 22 6 0.000002106 0.000002320 0.000000697 23 6 0.000001432 -0.000004464 -0.000003222 24 6 0.000000127 -0.000001107 0.000001131 25 6 -0.000000021 -0.000003132 -0.000001487 26 6 -0.000000142 -0.000005172 0.000000135 27 6 -0.000000963 -0.000004941 0.000002361 28 6 0.000000565 -0.000000207 0.000002851 29 6 0.000001861 0.000000458 -0.000001930 30 6 0.000000645 0.000003186 0.000002655 31 6 0.000000820 -0.000008197 -0.000006701 32 1 -0.000000061 0.000002907 0.000001294 33 1 -0.000000918 0.000000661 0.000001440 34 1 0.000000712 0.000001187 -0.000000329 35 1 -0.000002131 -0.000001766 0.000000625 36 1 -0.000001583 -0.000000445 -0.000000023 37 1 0.000001665 0.000000473 -0.000000444 38 1 0.000001195 -0.000000229 0.000000263 39 1 0.000001282 -0.000002666 -0.000000927 40 1 -0.000000230 -0.000002743 0.000000670 41 1 -0.000000696 -0.000001827 0.000001583 42 1 -0.000000121 0.000000515 0.000000354 43 1 -0.000002591 0.000002628 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012403 RMS 0.000003564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007559 RMS 0.000001806 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= -6.09D-09 DEPred=-4.93D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.23D-04 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 --- 0.00209 0.00305 0.00974 0.01103 0.01128 Eigenvalues --- 0.01249 0.01453 0.01516 0.01703 0.01782 Eigenvalues --- 0.01792 0.01836 0.01878 0.02023 0.02091 Eigenvalues --- 0.02096 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02205 0.02208 0.02214 0.02247 0.02334 Eigenvalues --- 0.02385 0.02405 0.02433 0.02527 0.02537 Eigenvalues --- 0.02562 0.02612 0.02937 0.03493 0.04631 Eigenvalues --- 0.05521 0.05789 0.05902 0.06648 0.06953 Eigenvalues --- 0.08403 0.08975 0.09198 0.10606 0.12516 Eigenvalues --- 0.12822 0.14823 0.15805 0.15979 0.15990 Eigenvalues --- 0.16000 0.16001 0.16007 0.16020 0.16069 Eigenvalues --- 0.16313 0.17166 0.17794 0.20373 0.21108 Eigenvalues --- 0.21996 0.22314 0.22706 0.23008 0.23412 Eigenvalues --- 0.23759 0.24031 0.24284 0.24670 0.24725 Eigenvalues --- 0.24999 0.25171 0.25783 0.26083 0.27434 Eigenvalues --- 0.29327 0.30040 0.30725 0.31169 0.33098 Eigenvalues --- 0.33389 0.34317 0.34366 0.34688 0.34905 Eigenvalues --- 0.35039 0.35178 0.35239 0.35288 0.35394 Eigenvalues --- 0.35438 0.35534 0.35606 0.35682 0.35822 Eigenvalues --- 0.35942 0.36010 0.38822 0.40003 0.41927 Eigenvalues --- 0.42498 0.43170 0.45061 0.45802 0.46423 Eigenvalues --- 0.46624 0.47610 0.48041 0.48683 0.50217 Eigenvalues --- 0.50398 0.51531 0.51737 0.52337 0.54641 Eigenvalues --- 0.55108 0.56011 0.57646 0.58488 0.61333 Eigenvalues --- 0.64320 0.70753 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.40560055D-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: 1.22691 -0.22691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011037 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 3.29563 0.00000 0.00000 0.00000 0.00000 3.29563 R2 3.23988 -0.00000 -0.00000 -0.00000 -0.00000 3.23988 R3 2.53410 -0.00001 -0.00000 -0.00001 -0.00001 2.53409 R4 2.55071 0.00000 0.00000 0.00002 0.00002 2.55073 R5 1.84804 -0.00001 0.00000 -0.00000 -0.00000 1.84804 R6 2.60718 0.00000 0.00000 -0.00000 -0.00000 2.60718 R7 2.56028 0.00000 -0.00000 0.00000 0.00000 2.56028 R8 2.49698 -0.00000 -0.00000 -0.00001 -0.00001 2.49697 R9 2.55208 -0.00000 0.00000 0.00001 0.00001 2.55209 R10 2.49636 -0.00000 0.00000 -0.00000 -0.00000 2.49636 R11 2.53536 0.00000 0.00000 0.00001 0.00001 2.53537 R12 2.74870 0.00000 0.00000 -0.00001 -0.00001 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86560 0.00000 0.00000 0.00001 0.00002 2.86562 R19 2.05459 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06645 -0.00000 -0.00000 -0.00001 -0.00001 2.06644 R21 2.94194 -0.00000 -0.00001 0.00002 0.00001 2.94195 R22 2.78058 -0.00000 -0.00000 -0.00002 -0.00002 2.78057 R23 2.80371 -0.00000 0.00000 -0.00002 -0.00002 2.80369 R24 2.78508 -0.00001 -0.00000 -0.00003 -0.00003 2.78505 R25 2.97733 0.00000 0.00001 0.00002 0.00003 2.97736 R26 2.54402 0.00000 0.00000 0.00001 0.00001 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74969 0.00000 0.00000 -0.00001 -0.00001 2.74969 R29 2.53920 0.00001 -0.00000 0.00002 0.00002 2.53922 R30 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51427 0.00000 -0.00000 0.00001 0.00001 2.51429 R32 2.79232 -0.00000 -0.00000 -0.00000 -0.00000 2.79232 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58526 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 -0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00001 2.64770 R38 2.64658 0.00000 0.00000 0.00001 0.00001 2.64660 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00001 2.61857 R40 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00001 0.00001 2.64560 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00001 2.64349 R44 2.71783 -0.00000 -0.00000 -0.00001 -0.00001 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00001 -0.00001 2.62078 R46 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04893 R47 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87056 -0.00000 0.00000 -0.00000 -0.00000 1.87056 A3 1.79453 -0.00000 0.00000 0.00000 0.00001 1.79453 A4 1.79442 -0.00000 0.00000 -0.00000 -0.00000 1.79442 A5 1.91147 0.00000 -0.00000 0.00000 -0.00000 1.91147 A6 2.09686 -0.00000 -0.00000 -0.00003 -0.00003 2.09683 A7 2.27483 0.00000 0.00001 0.00003 0.00003 2.27487 A8 1.94975 -0.00000 -0.00000 -0.00000 -0.00000 1.94975 A9 1.99943 0.00001 -0.00000 0.00000 -0.00000 1.99943 A10 2.15890 -0.00000 0.00000 0.00001 0.00001 2.15891 A11 2.12486 -0.00000 -0.00000 -0.00001 -0.00001 2.12484 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 2.21638 0.00000 0.00000 0.00001 0.00001 2.21640 A14 2.14188 -0.00000 -0.00000 -0.00001 -0.00001 2.14187 A15 1.92563 0.00000 0.00000 -0.00001 -0.00001 1.92562 A16 1.88736 -0.00000 0.00000 0.00001 0.00002 1.88738 A17 1.90340 0.00000 0.00000 0.00000 0.00000 1.90340 A18 1.96132 -0.00000 -0.00000 0.00001 0.00001 1.96133 A19 1.87401 -0.00000 -0.00000 -0.00001 -0.00002 1.87400 A20 1.91158 0.00000 -0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00001 0.00000 0.00001 1.97888 A22 2.00897 0.00000 0.00000 -0.00000 -0.00000 2.00897 A23 2.00091 -0.00000 -0.00000 -0.00000 -0.00000 2.00091 A24 2.11843 -0.00000 -0.00001 -0.00002 -0.00002 2.11841 A25 2.10640 -0.00000 -0.00001 0.00001 0.00000 2.10640 A26 2.03493 0.00000 0.00001 -0.00000 0.00000 2.03493 A27 2.14672 -0.00000 0.00001 0.00000 0.00001 2.14673 A28 1.94497 -0.00000 -0.00000 0.00001 0.00001 1.94498 A29 2.07697 0.00000 -0.00001 -0.00000 -0.00001 2.07696 A30 2.10614 0.00000 -0.00000 -0.00001 -0.00001 2.10613 A31 2.10075 0.00000 -0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 -0.00000 -0.00000 0.00000 0.00000 2.08482 A33 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A34 2.11089 0.00000 0.00001 0.00001 0.00001 2.11090 A35 2.07454 -0.00000 -0.00000 -0.00001 -0.00001 2.07453 A36 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A37 2.01032 0.00000 -0.00000 0.00004 0.00004 2.01036 A38 2.06785 -0.00000 -0.00000 -0.00003 -0.00003 2.06782 A39 2.18359 0.00000 0.00001 0.00000 0.00001 2.18360 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3.14163 0.00000 0.00003 -0.00005 -0.00002 3.14160 D1 0.00972 -0.00000 0.00000 -0.00005 -0.00004 0.00967 D2 3.13911 -0.00000 -0.00000 -0.00003 -0.00003 3.13908 D3 -0.01098 0.00000 -0.00000 0.00004 0.00004 -0.01094 D4 3.12607 0.00000 0.00000 0.00001 0.00001 3.12609 D5 -0.88926 0.00000 0.00003 0.00009 0.00011 -0.88914 D6 1.65888 -0.00000 0.00003 0.00006 0.00008 1.65896 D7 2.87885 0.00000 0.00003 0.00007 0.00010 2.87895 D8 -0.00718 -0.00000 0.00001 -0.00007 -0.00006 -0.00724 D9 3.13420 -0.00000 -0.00000 -0.00001 -0.00001 3.13420 D10 0.00619 0.00000 -0.00001 0.00006 0.00006 0.00625 D11 -3.12831 -0.00000 -0.00001 -0.00000 -0.00001 -3.12832 D12 -0.00089 -0.00000 0.00000 -0.00001 -0.00000 -0.00089 D13 3.13402 0.00000 0.00000 -0.00002 -0.00002 3.13400 D14 0.00510 0.00000 -0.00001 0.00005 0.00004 0.00514 D15 -3.13629 -0.00000 0.00000 -0.00001 -0.00001 -3.13630 D16 -0.00356 -0.00000 0.00000 -0.00004 -0.00004 -0.00359 D17 3.13131 0.00000 0.00000 0.00003 0.00003 3.13133 D18 -3.13756 -0.00000 0.00000 -0.00002 -0.00002 -3.13758 D19 -0.00270 0.00000 0.00000 0.00004 0.00005 -0.00265 D20 -0.84149 -0.00000 -0.00002 -0.00010 -0.00012 -0.84161 D21 -2.99294 -0.00000 -0.00002 -0.00011 -0.00013 -2.99307 D22 1.21280 -0.00000 -0.00002 -0.00012 -0.00014 1.21266 D23 2.29183 -0.00000 -0.00002 -0.00012 -0.00014 2.29169 D24 0.14038 -0.00000 -0.00002 -0.00013 -0.00015 0.14023 D25 -1.93706 -0.00000 -0.00002 -0.00014 -0.00016 -1.93722 D26 -0.00553 0.00000 -0.00000 0.00003 0.00003 -0.00550 D27 -3.13565 0.00000 0.00000 0.00002 0.00002 -3.13564 D28 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D29 -3.13755 0.00000 0.00000 -0.00000 -0.00000 -3.13755 D30 1.19942 0.00000 -0.00002 0.00001 -0.00001 1.19942 D31 -1.30721 0.00000 -0.00002 0.00004 0.00002 -1.30720 D32 -2.61054 0.00000 -0.00002 0.00003 0.00001 -2.61053 D33 -2.97599 0.00000 -0.00002 0.00003 0.00001 -2.97598 D34 0.80057 0.00000 -0.00002 0.00005 0.00003 0.80060 D35 -0.50276 0.00000 -0.00002 0.00004 0.00002 -0.50273 D36 -0.87290 0.00000 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-0.00003 0.00002 3.07839 D55 -2.46135 -0.00000 0.00003 -0.00009 -0.00006 -2.46140 D56 0.53132 0.00000 0.00003 -0.00005 -0.00002 0.53130 D57 1.25652 -0.00000 0.00006 -0.00009 -0.00003 1.25648 D58 -2.03400 0.00000 0.00005 -0.00005 -0.00000 -2.03401 D59 -0.19848 0.00000 0.00002 -0.00001 0.00001 -0.19847 D60 -2.55353 0.00000 0.00001 0.00000 0.00002 -2.55352 D61 2.32449 0.00000 -0.00000 -0.00000 -0.00000 2.32448 D62 -0.03056 0.00000 -0.00001 0.00001 -0.00000 -0.03057 D63 3.13609 0.00000 0.00001 -0.00001 -0.00001 3.13608 D64 -0.20713 0.00000 0.00001 -0.00001 -0.00001 -0.20714 D65 -0.02027 0.00000 -0.00000 -0.00002 -0.00002 -0.02029 D66 2.91969 0.00000 0.00000 -0.00002 -0.00002 2.91967 D67 -2.82709 0.00000 -0.00000 -0.00002 -0.00002 -2.82712 D68 0.52398 -0.00000 -0.00001 -0.00008 -0.00009 0.52390 D69 0.51190 -0.00000 -0.00000 -0.00003 -0.00003 0.51187 D70 -2.42021 -0.00000 -0.00001 -0.00008 -0.00009 -2.42030 D71 -0.27674 -0.00000 0.00001 0.00003 0.00004 -0.27670 D72 2.63950 -0.00000 0.00002 0.00009 0.00010 2.63961 D73 2.73164 0.00000 -0.00003 0.00005 0.00002 2.73166 D74 -0.25468 0.00000 -0.00002 0.00001 -0.00002 -0.25469 D75 -0.13172 -0.00000 -0.00004 -0.00007 -0.00011 -0.13183 D76 2.99700 -0.00000 -0.00004 -0.00005 -0.00009 2.99690 D77 1.18601 -0.00000 -0.00004 -0.00006 -0.00011 1.18590 D78 -1.96846 -0.00000 -0.00005 -0.00004 -0.00009 -1.96855 D79 -2.74611 -0.00000 -0.00003 -0.00007 -0.00011 -2.74622 D80 0.38261 -0.00000 -0.00004 -0.00005 -0.00009 0.38252 D81 0.01056 -0.00000 -0.00000 -0.00004 -0.00004 0.01052 D82 -3.13903 -0.00000 0.00000 -0.00003 -0.00003 -3.13906 D83 -3.12601 0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01296 0.00000 0.00000 0.00001 0.00001 -3.01295 D86 0.12946 0.00000 -0.00000 0.00001 0.00001 0.12947 D87 0.13696 0.00000 -0.00000 0.00001 0.00000 0.13697 D88 -3.00380 0.00000 -0.00000 0.00001 0.00001 -3.00380 D89 -3.13347 0.00000 -0.00000 0.00001 0.00001 -3.13346 D90 0.01753 0.00000 -0.00000 0.00000 0.00000 0.01754 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12488 0.00000 -0.00000 0.00000 -0.00000 -3.12488 D93 3.13499 -0.00000 0.00000 -0.00001 -0.00001 3.13499 D94 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00579 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13718 -0.00000 -0.00000 0.00000 -0.00000 3.13718 D97 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D99 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D100 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 -0.00000 -0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000628 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-2.282677D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602628 5.320556 7.275827 2 9 0 -1.119166 7.952027 3.828938 3 9 0 3.884824 9.618770 3.852898 4 8 0 3.103424 5.632196 4.900495 5 1 0 3.261652 5.388539 3.966708 6 7 0 5.284439 7.423912 0.958174 7 7 0 4.382886 6.024317 2.473684 8 7 0 4.961312 7.076818 3.091370 9 7 0 2.044175 7.546173 8.476811 10 7 0 -0.357622 9.391278 15.466214 11 6 0 4.599451 6.279381 1.195746 12 6 0 5.490066 7.900144 2.173432 13 6 0 4.931860 7.178766 4.542039 14 6 0 3.527118 6.935603 5.058857 15 6 0 2.413321 8.014052 4.917197 16 6 0 1.054589 7.524851 4.576983 17 6 0 0.110746 8.382441 4.145630 18 6 0 0.345732 9.813702 4.261854 19 6 0 1.634880 10.188123 4.203253 20 6 0 2.660086 9.353679 4.354568 21 6 0 3.056766 7.588239 6.290884 22 6 0 2.273489 6.928339 7.355968 23 6 0 0.972580 5.537652 8.855485 24 6 0 1.307151 6.770659 9.344727 25 6 0 0.949184 7.317497 10.667127 26 6 0 0.335703 6.520330 11.642451 27 6 0 -0.004077 7.049154 12.877367 28 6 0 0.273052 8.393238 13.154152 29 6 0 0.890731 9.198532 12.191431 30 6 0 1.224902 8.659419 10.958118 31 6 0 -0.076280 8.946310 14.434978 32 1 0 4.250668 5.616995 0.416906 33 1 0 5.998184 8.816965 2.434927 34 1 0 0.823184 6.473137 4.691421 35 1 0 -0.477163 10.450455 4.581064 36 1 0 3.682903 8.380608 6.688910 37 1 0 0.395107 4.755434 9.325847 38 1 0 0.127365 5.474660 11.443519 39 1 0 -0.477975 6.429125 13.629859 40 1 0 1.103621 10.238278 12.413223 41 1 0 1.703092 9.273198 10.204139 42 1 0 5.311345 8.158910 4.820243 43 1 0 5.575066 6.403538 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119946 0.000000 3 F 5.949748 5.274326 0.000000 4 O 2.826961 4.935596 4.195333 0.000000 5 H 3.702330 5.077599 4.277400 0.977938 0.000000 6 N 7.608717 7.037496 3.893039 4.848605 4.157606 7 N 5.593361 5.985428 3.882060 2.771316 1.972435 8 N 5.645785 6.187262 2.863612 2.968436 2.550558 9 N 2.567235 5.636857 5.391124 4.192296 5.145742 10 N 9.353919 11.750642 12.366051 11.736437 12.702744 11 C 6.845997 6.514140 4.326970 4.047482 3.203363 12 C 6.913818 6.813614 2.889824 4.275105 3.806551 13 C 4.691516 6.141772 2.743141 2.421477 2.515058 14 C 3.350670 4.912613 2.963390 1.379661 1.912242 15 C 3.670869 3.696838 2.423463 2.479871 2.918290 16 C 3.527467 2.338217 3.594305 2.807940 3.131676 17 C 4.625904 1.340982 3.982193 4.133980 4.350135 18 C 5.554475 2.408148 3.567970 5.049527 5.307709 19 C 5.756298 3.567213 2.347160 4.837276 5.073298 20 C 5.090978 4.064930 1.349788 3.787350 4.029225 21 C 2.868277 4.861268 3.279103 2.400305 3.206627 22 C 1.743973 4.999798 4.701736 2.897952 3.851562 23 C 1.714471 5.955735 7.082553 4.493482 5.400206 24 C 2.543709 6.140568 6.701964 4.926854 5.886716 25 C 3.989446 7.172275 7.768369 6.382400 7.346019 26 C 4.702336 8.075728 9.103500 7.341868 8.292114 27 C 6.078389 9.161478 10.157141 8.677259 9.634442 28 C 6.764898 9.438885 10.052868 9.151896 10.117760 29 C 6.301481 8.690498 8.869742 8.412640 9.369279 30 C 4.984973 7.537922 7.647201 7.027640 7.982908 31 C 8.198675 10.703471 11.319141 10.583016 11.549208 32 H 7.358314 6.777127 5.287163 4.628063 3.692078 33 H 7.414856 7.303975 2.668299 4.959981 4.646404 34 H 2.935155 2.589153 4.468978 2.439342 2.765445 35 H 6.156553 2.687007 4.499872 6.011511 6.322908 36 H 3.746456 5.605621 3.101094 3.329864 4.066979 37 H 2.445415 6.536608 8.110693 5.261885 6.110505 38 H 4.423778 8.103890 9.429193 7.189778 8.107643 39 H 6.777283 9.939236 11.171250 9.469071 10.413651 40 H 7.129224 9.157383 9.022086 9.036387 9.976005 41 H 4.920212 7.096043 6.724406 6.583803 7.511673 42 H 5.276431 6.509759 2.258742 3.356433 3.550313 43 H 4.720290 6.964700 3.799624 2.590074 2.717323 6 7 8 9 10 6 N 0.000000 7 N 2.251319 0.000000 8 N 2.185272 1.350508 0.000000 9 N 8.188050 6.619905 6.142715 0.000000 10 N 15.690335 14.234278 13.666914 7.617401 0.000000 11 C 1.354843 1.321016 2.088118 7.819725 15.424096 12 C 1.321338 2.198801 1.341662 7.192498 14.598526 13 C 3.609502 2.431506 1.454545 4.894501 12.337399 14 C 4.488009 2.871567 2.438823 3.775490 11.376934 15 C 4.925998 3.716045 3.271745 3.609159 10.993482 16 C 5.567550 4.213435 4.203602 4.023480 11.137919 17 C 6.151891 5.158230 5.132651 4.816287 11.375093 18 C 6.404391 5.818557 5.492190 5.078608 11.234360 19 C 5.611657 5.280173 4.688460 5.040905 11.465571 20 C 4.706031 4.194093 3.474969 4.543051 11.514193 21 C 5.781638 4.333066 3.758422 2.409436 9.954681 22 C 7.088243 5.394766 5.043137 1.300228 8.874959 23 C 9.193347 7.252200 7.176631 2.307784 7.766699 24 C 9.304829 7.564946 7.249214 1.377645 6.863797 25 C 10.633416 8.977478 8.575966 2.459427 5.388836 26 C 11.809328 10.034540 9.737911 3.740656 4.831584 27 C 13.045153 11.337211 10.973677 4.879269 3.508940 28 C 13.221024 11.686526 11.179102 5.072663 2.596048 29 C 12.191801 10.803027 10.192272 4.226006 3.509949 30 C 10.863020 9.428798 8.851616 2.840319 4.833522 31 C 14.583527 13.095600 12.551883 6.477381 1.157842 32 H 2.150954 2.100888 3.128715 8.576270 16.185278 33 H 2.151936 3.226387 2.129351 7.331674 14.510015 34 H 5.894396 4.217970 4.477577 4.119636 11.225240 35 H 7.448581 6.903030 6.570969 5.474380 10.937213 36 H 6.026734 4.879571 4.034414 2.564819 9.715367 37 H 10.052080 8.028984 8.068938 3.350897 7.730573 38 H 11.846412 9.943315 9.782247 4.094715 5.635351 39 H 13.955882 12.175881 11.877083 5.844908 3.487267 40 H 12.514713 11.282973 10.572301 4.860804 3.489039 41 H 10.086316 8.803207 8.125981 2.466296 5.652426 42 H 3.931479 3.305278 2.069408 4.941693 12.124051 43 H 4.147400 2.790088 2.085700 5.107596 12.423558 11 12 13 14 15 11 C 0.000000 12 C 2.091875 0.000000 13 C 3.480958 2.538164 0.000000 14 C 4.062530 3.620660 1.516420 0.000000 15 C 4.651607 4.124025 2.679830 1.556813 0.000000 16 C 5.054702 5.058790 3.892843 2.587048 1.483649 17 C 5.768289 5.749718 4.984889 3.820854 2.456191 18 C 6.323494 5.872595 5.296599 4.363472 2.818357 19 C 5.754307 4.921126 4.476727 3.858953 2.417079 20 C 4.815662 3.857318 3.150611 2.663618 1.473786 21 C 5.482100 4.792874 2.596556 1.471413 1.575550 22 C 6.616614 6.176524 3.879155 2.616937 2.673188 23 C 8.507406 8.404693 6.080704 4.784800 4.870154 24 C 8.802641 8.378543 6.030827 4.829507 4.729975 25 C 10.203391 9.648934 7.307369 6.184195 5.974159 26 C 11.285887 10.868930 8.483751 7.328116 7.195605 27 C 12.579559 12.061675 9.688032 8.579705 8.374912 28 C 12.891454 12.167028 9.866504 8.845758 8.518918 29 C 11.965832 11.099549 8.883882 7.933788 7.525673 30 C 10.599814 9.794836 7.556450 6.563004 6.190441 31 C 14.291684 13.506449 11.228353 10.243977 9.882073 32 H 1.080277 3.135963 4.463169 4.879545 5.419811 33 H 3.151406 1.080335 2.874137 4.065796 4.433686 34 H 5.149512 5.491484 4.171504 2.767696 2.225742 35 H 7.391228 6.921603 6.321630 5.349462 3.795252 36 H 5.952316 4.887353 2.759234 2.183891 2.210242 37 H 9.278872 9.327639 7.024207 5.724494 5.841916 38 H 11.209995 10.980712 8.580068 7.379470 7.366613 39 H 13.431673 13.001197 10.602676 9.474142 9.315689 40 H 12.398608 11.382490 9.272085 8.418295 7.927982 41 H 9.924867 8.984358 6.846237 5.938463 5.481024 42 H 4.144442 2.665428 1.087239 2.176438 2.903262 43 H 3.897939 3.170850 1.093514 2.117904 3.548651 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416738 1.455072 0.000000 19 C 2.751260 2.363640 1.343699 0.000000 20 C 2.443707 2.736073 2.361451 1.330504 0.000000 21 C 2.636321 3.729867 4.052081 3.624826 2.650180 22 C 3.092620 4.134990 4.649206 4.579698 3.878161 23 C 4.718184 5.569409 6.307059 6.611262 6.137425 24 C 4.833630 5.573136 6.001671 6.182333 5.779630 25 C 6.094584 6.660856 6.900922 7.105796 6.849936 26 C 7.172635 7.727896 8.082055 8.395370 8.157442 27 C 8.381136 8.833690 9.054953 9.369075 9.222077 28 C 8.656368 9.009990 9.005330 9.230102 9.168045 29 C 7.797940 8.124610 7.972055 8.083566 8.035615 30 C 6.483451 6.908549 6.851661 6.937811 6.793278 31 C 10.023945 10.306484 10.218753 10.447888 10.453148 32 H 5.582211 6.220131 6.902500 6.486446 5.656673 33 H 5.540496 6.146319 6.023400 4.903618 3.887927 34 H 1.082934 2.109715 3.401744 3.833834 3.432958 35 H 3.302339 2.193609 1.088350 2.161547 3.331148 36 H 3.478590 4.385041 4.368188 3.693238 2.728035 37 H 5.536813 6.330142 7.157692 7.569156 7.140561 38 H 7.225811 7.855868 8.393527 8.769880 8.468453 39 H 9.246833 9.701167 9.994668 10.366057 10.219172 40 H 8.292873 8.531296 8.197529 8.227294 8.255120 41 H 5.928082 6.327286 6.119259 6.070616 5.927883 42 H 4.310590 5.248933 5.263786 4.244383 2.945081 43 H 4.673823 5.869450 6.282770 5.516552 4.192400 21 22 23 24 25 21 C 0.000000 22 C 1.477631 0.000000 23 C 3.889204 2.423824 0.000000 24 C 3.613246 2.216717 1.368065 0.000000 25 C 4.864843 3.587339 2.539772 1.475097 0.000000 26 C 6.097858 4.721802 3.022987 2.507171 1.401103 27 C 7.282934 5.973923 4.406136 3.778416 2.421957 28 C 7.449934 6.306077 5.207903 4.267767 2.792788 29 C 6.488544 5.517925 4.953512 3.764531 2.421820 30 C 5.127009 4.131786 3.772289 2.485399 1.400519 31 C 8.831002 7.726966 6.621918 5.705961 4.230994 32 H 6.309899 7.333447 9.053274 9.471073 10.902226 33 H 5.003010 6.454216 8.788296 8.598749 9.772917 34 H 2.964899 3.067638 4.270466 4.687857 6.036380 35 H 4.858438 5.260369 6.671436 6.278309 6.992142 36 H 1.085505 2.130845 4.485788 3.910179 4.942634 37 H 4.931553 3.482852 1.080084 2.212083 2.944520 38 H 6.292714 4.840156 2.723285 2.734307 2.161994 39 H 8.227909 6.868878 5.068874 4.654640 3.406431 40 H 6.951296 6.156307 5.896656 4.634811 3.406415 41 H 4.470468 3.733068 4.038170 2.675455 2.146509 42 H 2.751650 4.144005 6.479124 6.199336 7.343192 43 H 3.081639 4.108558 6.086746 6.124487 7.397229 26 27 28 29 30 26 C 0.000000 27 C 1.385686 0.000000 28 C 2.407685 1.399990 0.000000 29 C 2.789659 2.427141 1.398877 0.000000 30 C 2.415510 2.790495 2.408202 1.386858 0.000000 31 C 3.722004 2.455720 1.438206 2.456060 3.723431 32 H 11.922911 13.244510 13.629614 12.757587 11.381070 33 H 11.050643 12.173613 12.159706 11.019121 9.770047 34 H 6.968262 8.247780 8.695243 7.980131 6.649263 35 H 8.122180 8.978936 8.848322 7.833015 6.838980 36 H 6.261145 7.325544 7.309350 6.224384 4.934130 37 H 2.912909 4.246622 5.282465 5.310210 4.312073 38 H 1.084622 2.133596 3.386087 3.874186 3.403365 39 H 2.149461 1.084094 2.155941 3.407645 3.874559 40 H 3.873877 3.407776 2.154760 1.084244 2.150543 41 H 3.393637 3.873880 3.394395 2.148217 1.083455 42 H 8.601423 9.716096 9.741321 8.657774 7.390739 43 H 8.486373 9.700952 9.954411 9.052021 7.739478 31 32 33 34 35 31 C 0.000000 32 H 15.043708 0.000000 33 H 13.450541 4.167257 0.000000 34 H 10.092696 5.545458 6.112767 0.000000 35 H 9.976110 7.940714 7.014578 4.185946 0.000000 36 H 8.628618 6.877351 4.862849 3.975726 5.102297 37 H 6.624867 9.745608 9.766027 4.961014 7.463718 38 H 4.587227 11.773194 11.260206 6.860901 8.498075 39 H 2.673162 14.057089 13.151765 9.032753 9.902110 40 H 2.673732 13.235248 11.204609 8.595415 7.992909 41 H 4.601415 10.753971 8.889129 6.245369 6.144788 42 H 11.049418 5.193818 2.567979 4.796042 6.230186 43 H 11.315260 4.804297 3.523913 4.760409 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610045 2.252445 0.000000 39 H 8.324540 4.699791 2.461203 0.000000 40 H 6.547625 6.332098 4.958373 4.300151 0.000000 41 H 4.131973 4.784602 4.295099 4.957960 2.484109 42 H 2.488552 7.486890 8.828739 10.682590 8.926481 43 H 3.232968 6.967263 8.513408 10.567645 9.494036 41 42 43 41 H 0.000000 42 H 6.576280 0.000000 43 H 7.116792 1.781175 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266118 0.0637128 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4013335679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000178 0.000125 -0.000087 Rot= 1.000000 -0.000003 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1956 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1796. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001697 -0.000005092 0.000001454 2 9 -0.000000260 -0.000000393 0.000000963 3 9 -0.000001867 0.000002465 0.000000933 4 8 0.000000591 -0.000001282 -0.000004969 5 1 -0.000000003 0.000002160 0.000004578 6 7 -0.000001609 0.000010528 -0.000007973 7 7 -0.000001191 0.000001768 -0.000000567 8 7 -0.000000924 0.000002979 -0.000002913 9 7 0.000000969 -0.000000838 0.000001269 10 7 0.000001340 -0.000002730 0.000002405 11 6 0.000004420 0.000001154 0.000007850 12 6 0.000000244 -0.000004736 -0.000000932 13 6 -0.000001051 0.000000287 -0.000000782 14 6 -0.000000936 0.000004925 0.000000324 15 6 0.000001071 -0.000002475 -0.000003528 16 6 -0.000002184 0.000003614 0.000000125 17 6 -0.000000859 -0.000001434 -0.000000058 18 6 -0.000001053 -0.000000550 0.000001090 19 6 0.000001399 0.000006690 -0.000001926 20 6 -0.000002378 -0.000001747 0.000003728 21 6 0.000000374 -0.000000649 0.000002282 22 6 -0.000001693 0.000002288 -0.000000405 23 6 -0.000000370 0.000001492 -0.000004761 24 6 0.000001808 -0.000001270 0.000001687 25 6 0.000000988 0.000000012 0.000000004 26 6 0.000001733 -0.000002628 -0.000003629 27 6 -0.000000196 0.000000385 0.000004249 28 6 0.000001654 -0.000004713 -0.000001099 29 6 -0.000000300 0.000000090 0.000002868 30 6 -0.000000465 -0.000005382 -0.000001221 31 6 -0.000002138 -0.000003693 -0.000000232 32 1 -0.000000106 0.000003347 -0.000000746 33 1 -0.000001080 0.000002167 0.000000651 34 1 0.000000556 0.000000165 -0.000000900 35 1 -0.000000600 -0.000000512 0.000001987 36 1 -0.000000562 0.000000834 -0.000000100 37 1 0.000000900 -0.000000657 -0.000000967 38 1 0.000001094 -0.000001524 -0.000000103 39 1 0.000001256 -0.000002571 -0.000000564 40 1 -0.000000232 -0.000002917 0.000000889 41 1 0.000000105 -0.000001095 0.000000216 42 1 -0.000000439 0.000000618 0.000000230 43 1 0.000000297 0.000000922 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010528 RMS 0.000002471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006718 RMS 0.000001284 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= -2.13D-09 DEPred=-2.28D-09 R= 9.33D-01 Trust test= 9.33D-01 RLast= 5.53D-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 --- 0.00210 0.00238 0.00933 0.01098 0.01107 Eigenvalues --- 0.01236 0.01456 0.01512 0.01687 0.01765 Eigenvalues --- 0.01789 0.01858 0.01878 0.02011 0.02091 Eigenvalues --- 0.02096 0.02146 0.02153 0.02182 0.02183 Eigenvalues --- 0.02206 0.02213 0.02216 0.02318 0.02339 Eigenvalues --- 0.02392 0.02429 0.02522 0.02533 0.02563 Eigenvalues --- 0.02593 0.02864 0.03141 0.03713 0.04704 Eigenvalues --- 0.05760 0.05895 0.06008 0.06635 0.06918 Eigenvalues --- 0.08408 0.08897 0.09238 0.10297 0.12484 Eigenvalues --- 0.12966 0.14447 0.15805 0.15904 0.15981 Eigenvalues --- 0.15999 0.16001 0.16005 0.16011 0.16080 Eigenvalues --- 0.16312 0.16883 0.17717 0.20376 0.21015 Eigenvalues --- 0.22004 0.22291 0.22660 0.22908 0.23397 Eigenvalues --- 0.23723 0.24027 0.24304 0.24619 0.24728 Eigenvalues --- 0.25000 0.25196 0.26016 0.26509 0.27534 Eigenvalues --- 0.29500 0.29913 0.30831 0.31355 0.33125 Eigenvalues --- 0.33359 0.34258 0.34453 0.34648 0.34891 Eigenvalues --- 0.35027 0.35121 0.35222 0.35301 0.35375 Eigenvalues --- 0.35437 0.35456 0.35637 0.35677 0.35854 Eigenvalues --- 0.35980 0.36007 0.37742 0.40127 0.41914 Eigenvalues --- 0.42490 0.43373 0.44577 0.45749 0.46460 Eigenvalues --- 0.46594 0.47612 0.48081 0.49048 0.49795 Eigenvalues --- 0.50608 0.51465 0.52051 0.52793 0.54111 Eigenvalues --- 0.55237 0.56460 0.58074 0.58898 0.61392 Eigenvalues --- 0.64433 0.68065 1.29669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.28055152D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09565736D-03 Quartic linear search produced a step of -0.06816. Iteration 1 RMS(Cart)= 0.00012414 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 3.29563 0.00000 -0.00000 0.00001 0.00001 3.29564 R2 3.23988 -0.00000 0.00000 -0.00000 -0.00000 3.23988 R3 2.53409 -0.00000 0.00000 -0.00001 -0.00001 2.53408 R4 2.55073 -0.00000 -0.00000 0.00001 0.00001 2.55074 R5 1.84804 -0.00001 0.00000 -0.00001 -0.00001 1.84803 R6 2.60718 0.00000 0.00000 -0.00000 -0.00000 2.60718 R7 2.56028 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00001 -0.00000 2.49696 R9 2.55209 -0.00000 -0.00000 0.00001 0.00000 2.55209 R10 2.49636 -0.00000 0.00000 -0.00000 -0.00000 2.49636 R11 2.53537 -0.00000 -0.00000 0.00001 0.00001 2.53538 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 -0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 -0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04142 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 -0.00000 0.00001 0.00001 2.86563 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 -0.00000 0.00002 0.00002 2.94197 R22 2.78057 0.00000 0.00000 -0.00001 -0.00001 2.78056 R23 2.80369 -0.00000 0.00000 -0.00001 -0.00001 2.80368 R24 2.78505 0.00000 0.00000 -0.00002 -0.00002 2.78504 R25 2.97736 0.00000 -0.00000 0.00002 0.00002 2.97737 R26 2.54403 -0.00000 -0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74969 0.00000 0.00000 -0.00001 -0.00001 2.74968 R29 2.53922 0.00000 -0.00000 0.00002 0.00001 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51429 0.00000 -0.00000 0.00001 0.00001 2.51430 R32 2.79232 0.00000 0.00000 -0.00000 -0.00000 2.79232 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 -0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 -0.00000 0.00000 0.00000 2.78753 R37 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R38 2.64660 -0.00000 -0.00000 0.00000 0.00000 2.64660 R39 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64560 -0.00000 -0.00000 0.00000 0.00000 2.64560 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 -0.00000 0.00000 0.00000 2.64350 R44 2.71782 0.00000 0.00000 -0.00001 -0.00001 2.71781 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 -0.00000 0.00000 0.00000 1.55308 A2 1.87056 0.00000 0.00000 0.00000 0.00000 1.87057 A3 1.79453 -0.00001 -0.00000 -0.00001 -0.00001 1.79453 A4 1.79442 -0.00000 0.00000 -0.00000 -0.00000 1.79442 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09683 0.00000 0.00000 -0.00002 -0.00002 2.09681 A7 2.27487 -0.00000 -0.00000 0.00002 0.00002 2.27489 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99943 0.00001 0.00000 0.00001 0.00001 1.99944 A10 2.15891 -0.00000 -0.00000 0.00000 0.00000 2.15891 A11 2.12484 -0.00000 0.00000 -0.00001 -0.00001 2.12483 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 2.21640 -0.00000 -0.00000 0.00001 0.00001 2.21640 A14 2.14187 -0.00000 0.00000 -0.00001 -0.00001 2.14186 A15 1.92562 0.00001 0.00000 0.00001 0.00001 1.92563 A16 1.88738 -0.00000 -0.00000 0.00001 0.00001 1.88738 A17 1.90340 -0.00000 -0.00000 -0.00001 -0.00001 1.90339 A18 1.96133 -0.00000 -0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00001 -0.00001 1.87399 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 0.00000 1.97889 A22 2.00897 0.00000 0.00000 -0.00001 -0.00001 2.00896 A23 2.00091 0.00000 0.00000 -0.00001 -0.00001 2.00090 A24 2.11841 0.00000 0.00000 0.00000 0.00001 2.11842 A25 2.10640 -0.00000 -0.00000 0.00001 0.00001 2.10641 A26 2.03493 0.00000 -0.00000 -0.00001 -0.00001 2.03492 A27 2.14673 0.00000 -0.00000 0.00002 0.00002 2.14675 A28 1.94498 -0.00000 -0.00000 0.00001 0.00000 1.94498 A29 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A30 2.10613 -0.00000 0.00000 -0.00002 -0.00002 2.10611 A31 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A33 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A34 2.11090 -0.00000 -0.00000 0.00000 0.00000 2.11091 A35 2.07453 0.00000 0.00000 -0.00000 -0.00000 2.07453 A36 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A37 2.01036 0.00000 -0.00000 0.00003 0.00003 2.01039 A38 2.06782 -0.00000 0.00000 -0.00002 -0.00002 2.06780 A39 2.18360 -0.00000 -0.00000 -0.00000 -0.00000 2.18360 A40 2.16463 -0.00000 0.00000 -0.00005 -0.00004 2.16458 A41 2.06273 0.00000 0.00000 -0.00001 -0.00001 2.06271 A42 2.13378 -0.00000 0.00000 -0.00002 -0.00002 2.13376 A43 2.07656 0.00000 -0.00000 0.00004 0.00004 2.07660 A44 2.18328 0.00000 0.00000 0.00000 0.00000 2.18328 A45 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 A46 2.13254 0.00000 -0.00000 0.00001 0.00001 2.13256 A47 1.93690 -0.00000 0.00000 -0.00001 -0.00001 1.93689 A48 1.94707 -0.00000 0.00000 -0.00001 -0.00001 1.94706 A49 1.99307 0.00000 -0.00000 -0.00000 -0.00000 1.99307 A50 2.19260 0.00000 0.00000 0.00000 0.00000 2.19261 A51 2.09744 -0.00000 -0.00000 0.00000 0.00000 2.09745 A52 1.93237 0.00000 0.00000 -0.00000 0.00000 1.93237 A53 2.10136 -0.00000 -0.00000 0.00001 0.00001 2.10136 A54 2.24944 -0.00000 0.00000 -0.00001 -0.00001 2.24944 A55 1.99642 -0.00000 -0.00000 0.00000 0.00000 1.99642 A56 2.07822 -0.00000 -0.00000 0.00000 0.00000 2.07822 A57 2.20852 0.00000 0.00000 -0.00000 -0.00000 2.20851 A58 2.11693 0.00000 0.00000 -0.00000 -0.00000 2.11693 A59 2.08713 -0.00000 -0.00000 -0.00000 -0.00000 2.08713 A60 2.07913 -0.00000 -0.00000 0.00000 0.00000 2.07913 A61 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A62 2.10013 0.00000 -0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 0.00000 -0.00000 0.00000 0.00000 2.10310 A66 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A67 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 0.00000 -0.00000 0.00000 0.00000 2.09298 A70 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 0.00000 -0.00000 0.00000 0.00000 2.09205 A72 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 -0.00000 -0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 -0.00000 -0.00000 0.00000 0.00000 2.10016 A76 3.14131 0.00000 -0.00000 0.00001 0.00001 3.14132 A77 3.14160 0.00000 0.00000 0.00006 0.00006 3.14166 D1 0.00967 0.00000 0.00000 0.00008 0.00008 0.00975 D2 3.13908 0.00000 0.00000 0.00004 0.00004 3.13912 D3 -0.01094 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-0.00019 -0.00018 -2.99325 D22 1.21266 -0.00000 0.00001 -0.00019 -0.00018 1.21248 D23 2.29169 -0.00000 0.00001 -0.00018 -0.00017 2.29151 D24 0.14023 -0.00000 0.00001 -0.00020 -0.00019 0.14004 D25 -1.93722 0.00000 0.00001 -0.00020 -0.00019 -1.93741 D26 -0.00550 -0.00000 -0.00000 -0.00005 -0.00005 -0.00556 D27 -3.13564 -0.00000 -0.00000 -0.00002 -0.00002 -3.13566 D28 -0.00330 -0.00000 -0.00000 -0.00001 -0.00001 -0.00331 D29 -3.13755 0.00000 0.00000 0.00001 0.00001 -3.13754 D30 1.19942 0.00000 0.00000 0.00002 0.00002 1.19943 D31 -1.30720 0.00000 -0.00000 0.00002 0.00002 -1.30718 D32 -2.61053 -0.00000 -0.00000 0.00001 0.00001 -2.61052 D33 -2.97598 0.00000 -0.00000 0.00004 0.00004 -2.97594 D34 0.80060 0.00000 -0.00000 0.00004 0.00004 0.80064 D35 -0.50273 0.00000 -0.00000 0.00003 0.00003 -0.50270 D36 -0.87289 0.00000 -0.00000 0.00003 0.00003 -0.87286 D37 2.90368 -0.00000 -0.00000 0.00003 0.00003 2.90371 D38 1.60035 -0.00000 -0.00000 0.00002 0.00002 1.60037 D39 -0.04245 -0.00000 -0.00000 -0.00002 -0.00002 -0.04247 D40 -2.56160 -0.00000 0.00000 -0.00004 -0.00004 -2.56164 D41 2.45407 -0.00000 0.00000 -0.00002 -0.00002 2.45406 D42 -0.06508 -0.00000 0.00000 -0.00004 -0.00004 -0.06512 D43 0.07369 0.00000 -0.00000 0.00002 0.00002 0.07371 D44 2.66501 0.00000 -0.00000 0.00001 0.00001 2.66503 D45 -2.39174 0.00000 0.00000 0.00003 0.00003 -2.39172 D46 0.19958 0.00000 0.00000 0.00001 0.00001 0.19960 D47 -2.88223 -0.00000 -0.00000 0.00003 0.00003 -2.88220 D48 0.27404 -0.00000 -0.00000 0.00002 0.00002 0.27405 D49 -0.29372 0.00000 -0.00000 0.00005 0.00005 -0.29367 D50 2.86254 0.00000 -0.00000 0.00005 0.00004 2.86258 D51 2.28232 -0.00000 -0.00000 0.00004 0.00004 2.28236 D52 -0.84460 -0.00000 -0.00000 0.00003 0.00003 -0.84457 D53 0.08569 0.00000 0.00000 -0.00007 -0.00007 0.08562 D54 3.07839 0.00000 -0.00000 -0.00002 -0.00003 3.07836 D55 -2.46140 -0.00000 0.00000 -0.00009 -0.00008 -2.46149 D56 0.53130 -0.00000 0.00000 -0.00004 -0.00004 0.53125 D57 1.25648 -0.00000 0.00000 -0.00008 -0.00008 1.25640 D58 -2.03401 0.00000 0.00000 -0.00004 -0.00004 -2.03405 D59 -0.19847 -0.00000 -0.00000 -0.00002 -0.00002 -0.19849 D60 -2.55352 0.00000 -0.00000 -0.00001 -0.00001 -2.55353 D61 2.32448 -0.00000 0.00000 -0.00003 -0.00003 2.32445 D62 -0.03057 -0.00000 0.00000 -0.00002 -0.00002 -0.03059 D63 3.13608 0.00000 0.00000 -0.00001 -0.00001 3.13607 D64 -0.20714 0.00000 0.00000 -0.00001 -0.00001 -0.20715 D65 -0.02029 0.00000 0.00000 -0.00000 -0.00000 -0.02029 D66 2.91967 0.00000 0.00000 -0.00001 -0.00001 2.91967 D67 -2.82712 -0.00000 0.00000 -0.00002 -0.00002 -2.82714 D68 0.52390 0.00000 0.00001 -0.00005 -0.00005 0.52385 D69 0.51187 0.00000 0.00000 -0.00002 -0.00001 0.51186 D70 -2.42030 0.00000 0.00001 -0.00005 -0.00004 -2.42034 D71 -0.27670 -0.00000 -0.00000 0.00002 0.00001 -0.27668 D72 2.63961 -0.00000 -0.00001 0.00005 0.00004 2.63965 D73 2.73166 0.00000 -0.00000 0.00006 0.00006 2.73171 D74 -0.25469 0.00000 0.00000 0.00001 0.00001 -0.25468 D75 -0.13183 0.00000 0.00001 -0.00007 -0.00007 -0.13190 D76 2.99690 -0.00000 0.00001 -0.00011 -0.00010 2.99680 D77 1.18590 0.00000 0.00001 -0.00006 -0.00005 1.18585 D78 -1.96855 -0.00000 0.00001 -0.00009 -0.00009 -1.96864 D79 -2.74622 0.00000 0.00001 -0.00006 -0.00006 -2.74627 D80 0.38252 -0.00000 0.00001 -0.00010 -0.00009 0.38242 D81 0.01052 0.00000 0.00000 0.00007 0.00007 0.01060 D82 -3.13906 0.00000 0.00000 0.00004 0.00005 -3.13901 D83 -3.12601 0.00000 0.00000 0.00001 0.00001 -3.12600 D84 0.00759 -0.00000 -0.00000 -0.00002 -0.00002 0.00758 D85 -3.01295 -0.00000 -0.00000 -0.00000 -0.00001 -3.01295 D86 0.12947 -0.00000 -0.00000 -0.00000 -0.00000 0.12947 D87 0.13697 0.00000 -0.00000 0.00002 0.00002 0.13699 D88 -3.00380 0.00000 -0.00000 0.00003 0.00002 -3.00377 D89 -3.13346 -0.00000 -0.00000 0.00000 0.00000 -3.13346 D90 0.01754 0.00000 -0.00000 0.00000 0.00000 0.01754 D91 0.00731 -0.00000 -0.00000 0.00000 0.00000 0.00731 D92 -3.12488 0.00000 0.00000 0.00000 0.00000 -3.12488 D93 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13718 -0.00000 0.00000 -0.00000 -0.00000 3.13718 D97 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D98 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12854 -0.00000 -0.00000 -0.00000 -0.00000 3.12854 D100 -0.00847 -0.00000 -0.00000 -0.00000 -0.00000 -0.00847 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000574 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-1.455568D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602508 5.320606 7.275803 2 9 0 -1.119156 7.951968 3.828725 3 9 0 3.884815 9.618839 3.853025 4 8 0 3.103389 5.632212 4.900519 5 1 0 3.261730 5.388501 3.966768 6 7 0 5.284408 7.423957 0.958206 7 7 0 4.383100 6.024216 2.473737 8 7 0 4.961345 7.076827 3.091410 9 7 0 2.044162 7.546183 8.476824 10 7 0 -0.357388 9.391202 15.466332 11 6 0 4.599646 6.279292 1.195800 12 6 0 5.489973 7.900224 2.173459 13 6 0 4.931840 7.178777 4.542077 14 6 0 3.527078 6.935621 5.058865 15 6 0 2.413269 8.014066 4.917155 16 6 0 1.054565 7.524841 4.576895 17 6 0 0.110730 8.382406 4.145470 18 6 0 0.345685 9.813670 4.261675 19 6 0 1.634828 10.188147 4.203159 20 6 0 2.660026 9.353699 4.354559 21 6 0 3.056691 7.588266 6.290868 22 6 0 2.273411 6.928373 7.355954 23 6 0 0.972421 5.537727 8.855439 24 6 0 1.307102 6.770686 9.344728 25 6 0 0.949185 7.317504 10.667149 26 6 0 0.335662 6.520343 11.642453 27 6 0 -0.004072 7.049149 12.877390 28 6 0 0.273148 8.393207 13.154215 29 6 0 0.890870 9.198494 12.191514 30 6 0 1.224994 8.659400 10.958182 31 6 0 -0.076136 8.946256 14.435060 32 1 0 4.250972 5.616837 0.416971 33 1 0 5.997942 8.817127 2.434951 34 1 0 0.823169 6.473127 4.691348 35 1 0 -0.477263 10.450403 4.580791 36 1 0 3.682807 8.380650 6.688895 37 1 0 0.394892 4.755540 9.325784 38 1 0 0.127255 5.474694 11.443491 39 1 0 -0.478002 6.429126 13.629867 40 1 0 1.103830 10.238219 12.413339 41 1 0 1.703217 9.273171 10.204219 42 1 0 5.311331 8.158910 4.820303 43 1 0 5.575020 6.403538 4.967627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119948 0.000000 3 F 5.949718 5.274351 0.000000 4 O 2.826963 4.935575 4.195362 0.000000 5 H 3.702342 5.077655 4.277492 0.977935 0.000000 6 N 7.608712 7.037351 3.893116 4.848610 4.157614 7 N 5.593442 5.985569 3.882273 2.771389 1.972498 8 N 5.645816 6.187245 2.863704 2.968465 2.550566 9 N 2.567237 5.637027 5.391050 4.192279 5.145743 10 N 9.353914 11.750982 12.365961 11.736413 12.702739 11 C 6.846047 6.514202 4.327171 4.047523 3.203404 12 C 6.913807 6.813455 2.889830 4.275104 3.806544 13 C 4.691536 6.141763 2.743166 2.421482 2.515023 14 C 3.350680 4.912606 2.963392 1.379659 1.912241 15 C 3.670869 3.696832 2.423452 2.479873 2.918341 16 C 3.527463 2.338218 3.594319 2.807927 3.131737 17 C 4.625906 1.340979 3.982211 4.133966 4.350195 18 C 5.554475 2.408141 3.567967 5.049519 5.307768 19 C 5.756313 3.567230 2.347156 4.837305 5.073390 20 C 5.090958 4.064920 1.349794 3.787361 4.029296 21 C 2.868280 4.861288 3.279039 2.400291 3.206626 22 C 1.743976 4.999860 4.701674 2.897940 3.851566 23 C 1.714469 5.955763 7.082490 4.493479 5.400214 24 C 2.543708 6.140720 6.701894 4.926841 5.886718 25 C 3.989444 7.172491 7.768292 6.382384 7.346021 26 C 4.702330 8.075915 9.103425 7.341851 8.292109 27 C 6.078384 9.161706 10.157063 8.677241 9.634438 28 C 6.764895 9.439172 10.052783 9.151877 10.117759 29 C 6.301482 8.690816 8.869656 8.412623 9.369284 30 C 4.984976 7.538214 7.647119 7.027626 7.982916 31 C 8.198668 10.703778 11.319053 10.582994 11.549204 32 H 7.358375 6.777254 5.287397 4.628107 3.692126 33 H 7.414806 7.303711 2.668143 4.959954 4.646375 34 H 2.935146 2.589153 4.469001 2.439323 2.765503 35 H 6.156570 2.686971 4.499873 6.011510 6.322969 36 H 3.746462 5.605639 3.100980 3.329853 4.066969 37 H 2.445416 6.536601 8.110631 5.261890 6.110520 38 H 4.423770 8.104017 9.429123 7.189762 8.107635 39 H 6.777276 9.939442 11.171172 9.469052 10.413643 40 H 7.129227 9.157741 9.022000 9.036371 9.976014 41 H 4.920218 7.096358 6.724323 6.583791 7.511685 42 H 5.276440 6.509779 2.258754 3.356433 3.550290 43 H 4.720304 6.964677 3.799644 2.590059 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251325 0.000000 8 N 2.185275 1.350510 0.000000 9 N 8.188025 6.619975 6.142714 0.000000 10 N 15.690303 14.234337 13.666892 7.617398 0.000000 11 C 1.354845 1.321015 2.088115 7.819771 15.424145 12 C 1.321335 2.198804 1.341665 7.192452 14.598463 13 C 3.609509 2.431493 1.454545 4.894477 12.337345 14 C 4.487994 2.871641 2.438840 3.775483 11.376920 15 C 4.925946 3.716185 3.271766 3.609210 10.993551 16 C 5.567464 4.213584 4.203607 4.023581 11.138076 17 C 6.151765 5.158381 5.132644 4.816436 11.375356 18 C 6.404266 5.818711 5.492189 5.078760 11.234639 19 C 5.611586 5.280361 4.688497 5.041006 11.465736 20 C 4.706007 4.194274 3.475020 4.543068 11.514238 21 C 5.781609 4.333140 3.758432 2.409437 9.954679 22 C 7.088221 5.394843 5.043150 1.300229 8.874957 23 C 9.193334 7.252278 7.176655 2.307786 7.766696 24 C 9.304809 7.565018 7.249220 1.377646 6.863794 25 C 10.633394 8.977548 8.575965 2.459429 5.388832 26 C 11.809307 10.034603 9.737913 3.740659 4.831583 27 C 13.045132 11.337274 10.973675 4.879272 3.508940 28 C 13.220998 11.686592 11.179091 5.072664 2.596046 29 C 12.191775 10.803097 10.192259 4.226008 3.509944 30 C 10.862996 9.428873 8.851608 2.840322 4.833516 31 C 14.583499 13.095662 12.551868 6.477380 1.157843 32 H 2.150955 2.100881 3.128710 8.576340 16.185366 33 H 2.151936 3.226387 2.129347 7.331569 14.509882 34 H 5.894326 4.218107 4.477584 4.119721 11.225380 35 H 7.448446 6.903183 6.570976 5.474592 10.937608 36 H 6.026706 4.879626 4.034416 2.564797 9.715337 37 H 10.052074 8.029066 8.068971 3.350897 7.730563 38 H 11.846394 9.943374 9.782255 4.094717 5.635350 39 H 13.955861 12.175939 11.877082 5.844910 3.487269 40 H 12.514687 11.283046 10.572284 4.860806 3.489033 41 H 10.086292 8.803286 8.125969 2.466298 5.652420 42 H 3.931498 3.305285 2.069412 4.941657 12.123978 43 H 4.147429 2.789991 2.085691 5.107549 12.423461 11 12 13 14 15 11 C 0.000000 12 C 2.091869 0.000000 13 C 3.480948 2.538179 0.000000 14 C 4.062566 3.620633 1.516427 0.000000 15 C 4.651685 4.123947 2.679849 1.556822 0.000000 16 C 5.054779 5.058682 3.892844 2.587044 1.483642 17 C 5.768362 5.749572 4.984889 3.820852 2.456188 18 C 6.323575 5.872446 5.296612 4.363478 2.818357 19 C 5.754433 4.921018 4.476768 3.858985 2.417104 20 C 4.815793 3.857252 3.150648 2.663631 1.473778 21 C 5.482139 4.792832 2.596562 1.471408 1.575558 22 C 6.616659 6.176489 3.879155 2.616935 2.673205 23 C 8.507453 8.404673 6.080719 4.784805 4.870152 24 C 8.802689 8.378506 6.030814 4.829504 4.730010 25 C 10.203441 9.648891 7.307345 6.184191 5.974209 26 C 11.285931 10.868893 8.483733 7.328112 7.195644 27 C 12.579605 12.061634 9.688007 8.579700 8.374959 28 C 12.891505 12.166976 9.866466 8.845750 8.518979 29 C 11.965889 11.099491 8.883838 7.933781 7.525747 30 C 10.599873 9.794782 7.556411 6.562998 6.190513 31 C 14.291734 13.506392 11.228309 10.243966 9.882137 32 H 1.080276 3.135957 4.463154 4.879589 5.419918 33 H 3.151401 1.080334 2.874151 4.065730 4.433523 34 H 5.149583 5.491396 4.171499 2.767688 2.225736 35 H 7.391301 6.921457 6.321663 5.349486 3.795268 36 H 5.952343 4.887312 2.759240 2.183886 2.210242 37 H 9.278924 9.327628 7.024231 5.724503 5.841904 38 H 11.210033 10.980685 8.580061 7.379468 7.366636 39 H 13.431716 13.001159 10.602654 9.474137 9.315730 40 H 12.398670 11.382426 9.272034 8.418288 7.928068 41 H 9.924930 8.984298 6.846192 5.938457 5.481109 42 H 4.144452 2.665449 1.087237 2.176444 2.903295 43 H 3.897881 3.170911 1.093512 2.117900 3.548663 16 17 18 19 20 16 C 0.000000 17 C 1.346243 0.000000 18 C 2.416736 1.455069 0.000000 19 C 2.751288 2.363663 1.343706 0.000000 20 C 2.443698 2.736062 2.361435 1.330509 0.000000 21 C 2.636329 3.729889 4.052110 3.624858 2.650167 22 C 3.092657 4.135046 4.649261 4.579741 3.878150 23 C 4.718189 5.569428 6.307072 6.611271 6.137392 24 C 4.833710 5.573260 6.001791 6.182408 5.779631 25 C 6.094693 6.661030 6.901098 7.105904 6.849953 26 C 7.172722 7.728042 8.082202 8.395458 8.157448 27 C 8.381242 8.833866 9.055134 9.369183 9.222094 28 C 8.656505 9.010215 9.005567 9.230243 9.168078 29 C 7.798099 8.124867 7.972329 8.083731 8.035662 30 C 6.483602 6.908789 6.851914 6.937966 6.793320 31 C 10.024087 10.306722 10.219007 10.448038 10.453186 32 H 5.582334 6.220263 6.902638 6.486624 5.656841 33 H 5.540298 6.146065 6.023124 4.903368 3.887736 34 H 1.082933 2.109715 3.401740 3.833861 3.432953 35 H 3.302337 2.193594 1.088351 2.161553 3.331144 36 H 3.478593 4.385060 4.368218 3.693257 2.728008 37 H 5.536799 6.330131 7.157674 7.569144 7.140516 38 H 7.225866 7.855964 8.393623 8.769938 8.468445 39 H 9.246926 9.701325 9.994830 10.366152 10.219182 40 H 8.293052 8.531586 8.197845 8.227486 8.255184 41 H 5.928253 6.327552 6.119547 6.070797 5.927941 42 H 4.310609 5.248962 5.263833 4.244448 2.945141 43 H 4.673810 5.869439 6.282779 5.516592 4.192432 21 22 23 24 25 21 C 0.000000 22 C 1.477631 0.000000 23 C 3.889206 2.423826 0.000000 24 C 3.613247 2.216718 1.368066 0.000000 25 C 4.864846 3.587341 2.539771 1.475097 0.000000 26 C 6.097862 4.721804 3.022986 2.507172 1.401104 27 C 7.282939 5.973925 4.406135 3.778416 2.421958 28 C 7.449937 6.306078 5.207900 4.267766 2.792787 29 C 6.488547 5.517927 4.953511 3.764531 2.421821 30 C 5.127013 4.131789 3.772289 2.485401 1.400521 31 C 8.831003 7.726964 6.621912 5.705957 4.230990 32 H 6.309953 7.333509 9.053336 9.471144 10.902303 33 H 5.002915 6.454130 8.788231 8.598658 9.772815 34 H 2.964898 3.067666 4.270470 4.687929 6.036477 35 H 4.858499 5.260459 6.671476 6.278485 6.992394 36 H 1.085504 2.130838 4.485791 3.910167 4.942618 37 H 4.931554 3.482854 1.080083 2.212080 2.944513 38 H 6.292718 4.840158 2.723286 2.734308 2.161995 39 H 8.227913 6.868880 5.068873 4.654640 3.406431 40 H 6.951300 6.156310 5.896656 4.634812 3.406416 41 H 4.470471 3.733070 4.038170 2.675456 2.146510 42 H 2.751654 4.143996 6.479126 6.199309 7.343153 43 H 3.081644 4.108549 6.086758 6.124453 7.397177 26 27 28 29 30 26 C 0.000000 27 C 1.385686 0.000000 28 C 2.407685 1.399990 0.000000 29 C 2.789662 2.427145 1.398878 0.000000 30 C 2.415513 2.790497 2.408200 1.386856 0.000000 31 C 3.722000 2.455717 1.438203 2.456058 3.723427 32 H 11.922978 13.244582 13.629698 12.757681 11.381162 33 H 11.050553 12.173515 12.159589 11.018991 9.769923 34 H 6.968340 8.247874 8.695363 7.980270 6.649396 35 H 8.122394 8.979199 8.848659 7.833402 6.839334 36 H 6.261139 7.325534 7.309329 6.224356 4.934102 37 H 2.912901 4.246613 5.282454 5.310202 4.312066 38 H 1.084621 2.133594 3.386086 3.874188 3.403368 39 H 2.149461 1.084093 2.155942 3.407648 3.874560 40 H 3.873880 3.407778 2.154761 1.084244 2.150542 41 H 3.393639 3.873881 3.394394 2.148215 1.083454 42 H 8.601390 9.716056 9.741266 8.657711 7.390683 43 H 8.486331 9.700898 9.954337 9.051938 7.739405 31 32 33 34 35 31 C 0.000000 32 H 15.043793 0.000000 33 H 13.450418 4.167254 0.000000 34 H 10.092822 5.545571 6.112605 0.000000 35 H 9.976472 7.940841 7.014307 4.185937 0.000000 36 H 8.628594 6.877391 4.862757 3.975723 5.102369 37 H 6.624853 9.745672 9.765974 4.961001 7.463718 38 H 4.587221 11.773248 11.260134 6.860948 8.498222 39 H 2.673159 14.057155 13.151675 9.032835 9.902346 40 H 2.673732 13.235351 11.204467 8.595571 7.993353 41 H 4.601412 10.754071 8.888992 6.245517 6.145186 42 H 11.049356 5.193826 2.567993 4.796050 6.230259 43 H 11.315178 4.804214 3.524021 4.760385 7.290877 36 37 38 39 40 36 H 0.000000 37 H 5.559226 0.000000 38 H 6.610046 2.252442 0.000000 39 H 8.324534 4.699783 2.461202 0.000000 40 H 6.547591 6.332089 4.958374 4.300153 0.000000 41 H 4.131933 4.784595 4.295100 4.957961 2.484108 42 H 2.488553 7.486899 8.828719 10.682553 8.926410 43 H 3.232986 6.967291 8.513383 10.567597 9.493942 41 42 43 41 H 0.000000 42 H 6.576216 0.000000 43 H 7.116709 1.781171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266041 0.0637122 0.0617924 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3936192600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000075 0.000052 -0.000033 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3273 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2627 617. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 5 cycles NFock= 5 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 -0.000003904 -0.000001450 -0.000002531 2 9 -0.000002045 -0.000001616 0.000000538 3 9 -0.000003195 0.000000054 0.000001777 4 8 0.000001991 -0.000000784 -0.000006489 5 1 -0.000000793 0.000000847 0.000002581 6 7 0.000005089 0.000003519 -0.000006471 7 7 0.000001819 0.000002292 0.000001227 8 7 -0.000001449 0.000000571 -0.000002696 9 7 -0.000001760 -0.000000718 0.000000017 10 7 -0.000000274 -0.000003267 -0.000000069 11 6 -0.000004251 0.000003939 0.000004913 12 6 -0.000004159 -0.000000050 0.000003706 13 6 -0.000002506 0.000000695 -0.000000524 14 6 0.000002146 0.000007004 -0.000001508 15 6 -0.000000262 -0.000003762 -0.000000727 16 6 -0.000003942 0.000002613 -0.000000378 17 6 0.000002841 0.000000611 0.000000452 18 6 -0.000000698 -0.000000802 0.000000790 19 6 -0.000001148 0.000003223 -0.000000930 20 6 0.000003011 0.000002169 0.000000860 21 6 0.000000116 -0.000000437 0.000003953 22 6 0.000002489 -0.000001010 0.000001895 23 6 0.000005882 0.000000237 -0.000001183 24 6 -0.000001227 0.000000573 -0.000000414 25 6 0.000000595 0.000001104 0.000000418 26 6 0.000002442 -0.000001402 -0.000003925 27 6 0.000000328 0.000001751 0.000003389 28 6 0.000000076 -0.000005492 -0.000002964 29 6 -0.000001037 -0.000000888 0.000004083 30 6 -0.000000508 -0.000007470 -0.000002022 31 6 0.000001014 -0.000002411 0.000004493 32 1 0.000000343 0.000002980 -0.000001843 33 1 -0.000001238 0.000003221 0.000000129 34 1 0.000000489 -0.000000262 -0.000000768 35 1 -0.000000055 0.000000388 0.000002260 36 1 -0.000000016 0.000001480 -0.000000348 37 1 0.000001190 -0.000001622 -0.000000852 38 1 0.000001098 -0.000002335 -0.000000395 39 1 0.000001022 -0.000002677 -0.000000277 40 1 -0.000000305 -0.000002591 0.000000968 41 1 0.000000260 -0.000000815 -0.000000218 42 1 -0.000000776 0.000002058 0.000000059 43 1 0.000001306 0.000000532 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004306 RMS 0.000001192 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= -7.80D-10 DEPred=-1.46D-09 R= 5.36D-01 Trust test= 5.36D-01 RLast= 6.14D-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 --- 0.00180 0.00236 0.00966 0.01060 0.01106 Eigenvalues --- 0.01264 0.01455 0.01499 0.01680 0.01779 Eigenvalues --- 0.01789 0.01875 0.01883 0.02014 0.02091 Eigenvalues --- 0.02096 0.02146 0.02152 0.02182 0.02183 Eigenvalues --- 0.02206 0.02213 0.02216 0.02318 0.02347 Eigenvalues --- 0.02406 0.02439 0.02518 0.02533 0.02560 Eigenvalues --- 0.02594 0.02926 0.03239 0.04498 0.04823 Eigenvalues --- 0.05778 0.05944 0.06567 0.06729 0.06933 Eigenvalues --- 0.08396 0.08818 0.09260 0.10210 0.12366 Eigenvalues --- 0.12926 0.14729 0.15804 0.15839 0.15987 Eigenvalues --- 0.16000 0.16000 0.16008 0.16057 0.16100 Eigenvalues --- 0.16356 0.16766 0.17720 0.20432 0.20893 Eigenvalues --- 0.21991 0.22299 0.22810 0.22883 0.23503 Eigenvalues --- 0.23697 0.24027 0.24312 0.24589 0.24764 Eigenvalues --- 0.25002 0.25221 0.26034 0.26750 0.27654 Eigenvalues --- 0.29490 0.29873 0.30888 0.31447 0.32448 Eigenvalues --- 0.33281 0.33533 0.34461 0.34520 0.34875 Eigenvalues --- 0.34975 0.35093 0.35219 0.35301 0.35377 Eigenvalues --- 0.35417 0.35442 0.35594 0.35679 0.35862 Eigenvalues --- 0.35969 0.36018 0.36821 0.40357 0.41929 Eigenvalues --- 0.42467 0.43048 0.44421 0.45752 0.46466 Eigenvalues --- 0.46736 0.47629 0.48107 0.48906 0.50073 Eigenvalues --- 0.50728 0.51379 0.51950 0.53445 0.54109 Eigenvalues --- 0.55207 0.56768 0.58269 0.59287 0.62818 Eigenvalues --- 0.64709 0.66543 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.39402003D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75301 0.24699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00001 0.00000 3.29564 R2 3.23988 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53408 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55074 -0.00000 -0.00000 -0.00000 -0.00001 2.55073 R5 1.84803 -0.00000 0.00000 -0.00001 -0.00001 1.84802 R6 2.60718 0.00000 0.00000 0.00001 0.00001 2.60718 R7 2.56029 0.00000 -0.00000 0.00001 0.00000 2.56029 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00001 2.55209 R10 2.49636 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53538 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 0.00000 2.18801 R16 2.04142 0.00000 0.00000 -0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00001 2.86563 R19 2.05458 0.00000 0.00000 -0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94197 -0.00000 -0.00000 -0.00001 -0.00001 2.94195 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00001 2.78504 R25 2.97737 0.00000 -0.00000 0.00000 -0.00000 2.97737 R26 2.54403 -0.00000 -0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00001 2.74969 R29 2.53924 0.00000 -0.00000 0.00000 -0.00000 2.53923 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 0.00000 -0.00000 2.51430 R32 2.79232 -0.00000 0.00000 -0.00000 -0.00000 2.79232 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78753 -0.00000 -0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R38 2.64660 -0.00000 -0.00000 -0.00000 -0.00001 2.64660 R39 2.61857 0.00000 -0.00000 0.00001 0.00001 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64350 -0.00000 -0.00000 -0.00000 -0.00000 2.64350 R44 2.71781 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 -0.00000 -0.00000 -0.00000 1.55308 A2 1.87057 0.00000 -0.00000 0.00001 0.00001 1.87057 A3 1.79453 -0.00000 0.00000 -0.00001 -0.00001 1.79452 A4 1.79442 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00001 2.09681 A7 2.27489 -0.00000 -0.00001 -0.00000 -0.00001 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 0.00000 1.94975 A9 1.99944 0.00000 -0.00000 0.00001 0.00001 1.99944 A10 2.15891 -0.00000 -0.00000 -0.00001 -0.00001 2.15891 A11 2.12483 -0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92490 0.00000 -0.00000 0.00001 0.00001 1.92491 A13 2.21640 -0.00000 -0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00001 -0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88738 0.00000 -0.00000 0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 -0.00000 -0.00000 -0.00000 1.96133 A19 1.87399 0.00000 0.00000 0.00000 0.00001 1.87399 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97889 -0.00000 -0.00000 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0.00000 0.00000 2.11693 A59 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A60 2.07913 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 -0.00000 -0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08753 0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 -0.00000 -0.00000 -0.00000 -0.00000 2.10310 A66 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09255 A67 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A68 2.09115 0.00000 0.00000 -0.00000 0.00000 2.09115 A69 2.09298 0.00000 -0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 -0.00000 -0.00000 0.00000 0.00000 2.09205 A72 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 -0.00000 0.00000 0.00000 2.10575 A74 2.07727 -0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 -0.00000 -0.00000 -0.00000 -0.00000 2.10016 A76 3.14132 0.00000 -0.00000 0.00001 0.00001 3.14133 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0.00000 0.00001 0.00001 0.00001 3.07837 D55 -2.46149 0.00000 0.00002 -0.00001 0.00001 -2.46147 D56 0.53125 -0.00000 0.00001 -0.00000 0.00001 0.53126 D57 1.25640 -0.00000 0.00002 0.00000 0.00002 1.25642 D58 -2.03405 -0.00000 0.00001 0.00000 0.00001 -2.03403 D59 -0.19849 0.00000 0.00001 -0.00000 0.00001 -0.19848 D60 -2.55353 0.00000 0.00000 0.00001 0.00001 -2.55352 D61 2.32445 -0.00000 0.00001 -0.00001 -0.00001 2.32445 D62 -0.03059 0.00000 0.00001 -0.00001 -0.00000 -0.03059 D63 3.13607 0.00000 0.00000 0.00001 0.00001 3.13609 D64 -0.20715 0.00000 0.00000 -0.00000 0.00000 -0.20715 D65 -0.02029 0.00000 0.00000 0.00002 0.00002 -0.02027 D66 2.91967 0.00000 0.00000 0.00001 0.00001 2.91968 D67 -2.82714 -0.00000 0.00000 0.00000 0.00001 -2.82713 D68 0.52385 0.00000 0.00001 0.00002 0.00003 0.52388 D69 0.51186 0.00000 0.00000 0.00001 0.00002 0.51188 D70 -2.42034 0.00000 0.00001 0.00003 0.00004 -2.42030 D71 -0.27668 -0.00000 -0.00000 -0.00002 -0.00003 -0.27671 D72 2.63965 -0.00000 -0.00001 -0.00004 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D91 0.00731 0.00000 -0.00000 0.00000 0.00000 0.00731 D92 -3.12488 0.00000 -0.00000 0.00001 0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13718 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D99 3.12854 -0.00000 0.00000 -0.00001 -0.00001 3.12854 D100 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.170599D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602516 5.320575 7.275806 2 9 0 -1.119163 7.951996 3.828792 3 9 0 3.884828 9.618815 3.853029 4 8 0 3.103393 5.632192 4.900498 5 1 0 3.261699 5.388495 3.966743 6 7 0 5.284434 7.423975 0.958192 7 7 0 4.383064 6.024242 2.473704 8 7 0 4.961330 7.076829 3.091392 9 7 0 2.044150 7.546169 8.476812 10 7 0 -0.357430 9.391259 15.466291 11 6 0 4.599623 6.279335 1.195772 12 6 0 5.489988 7.900221 2.173457 13 6 0 4.931839 7.178760 4.542061 14 6 0 3.527083 6.935602 5.058856 15 6 0 2.413282 8.014046 4.917165 16 6 0 1.054568 7.524840 4.576909 17 6 0 0.110735 8.382421 4.145519 18 6 0 0.345708 9.813683 4.261758 19 6 0 1.634853 10.188142 4.203210 20 6 0 2.660048 9.353686 4.354582 21 6 0 3.056706 7.588235 6.290872 22 6 0 2.273420 6.928345 7.355954 23 6 0 0.972460 5.537694 8.855455 24 6 0 1.307102 6.770672 9.344724 25 6 0 0.949173 7.317502 10.667137 26 6 0 0.335683 6.520342 11.642460 27 6 0 -0.004058 7.049161 12.877393 28 6 0 0.273125 8.393229 13.154191 29 6 0 0.890815 9.198518 12.191472 30 6 0 1.224944 8.659409 10.958144 31 6 0 -0.076162 8.946292 14.435033 32 1 0 4.250939 5.616900 0.416930 33 1 0 5.997975 8.817109 2.434969 34 1 0 0.823170 6.473123 4.691333 35 1 0 -0.477214 10.450415 4.580940 36 1 0 3.682827 8.380615 6.688900 37 1 0 0.394953 4.755500 9.325812 38 1 0 0.127309 5.474682 11.443522 39 1 0 -0.477961 6.429136 13.629884 40 1 0 1.103747 10.238251 12.413275 41 1 0 1.703143 9.273182 10.204166 42 1 0 5.311330 8.158891 4.820294 43 1 0 5.575025 6.403515 4.967593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119943 0.000000 3 F 5.949725 5.274353 0.000000 4 O 2.826982 4.935587 4.195354 0.000000 5 H 3.702351 5.077649 4.277479 0.977931 0.000000 6 N 7.608750 7.037415 3.893110 4.848629 4.157646 7 N 5.593459 5.985566 3.882233 2.771388 1.972511 8 N 5.645829 6.187250 2.863676 2.968463 2.550579 9 N 2.567241 5.636961 5.391041 4.192294 5.145747 10 N 9.353924 11.750876 12.365936 11.736433 12.702748 11 C 6.846071 6.514223 4.327132 4.047529 3.203422 12 C 6.913825 6.813493 2.889821 4.275107 3.806562 13 C 4.691546 6.141764 2.743149 2.421479 2.515035 14 C 3.350692 4.912608 2.963382 1.379662 1.912245 15 C 3.670875 3.696833 2.423451 2.479871 2.918327 16 C 3.527475 2.338214 3.594316 2.807936 3.131725 17 C 4.625907 1.340981 3.982211 4.133976 4.350188 18 C 5.554464 2.408149 3.567969 5.049523 5.307761 19 C 5.756310 3.567231 2.347157 4.837303 5.073377 20 C 5.090964 4.064926 1.349791 3.787360 4.029286 21 C 2.868283 4.861279 3.279043 2.400297 3.206627 22 C 1.743978 4.999835 4.701676 2.897953 3.851570 23 C 1.714468 5.955760 7.082493 4.493494 5.400221 24 C 2.543712 6.140666 6.701888 4.926859 5.886726 25 C 3.989448 7.172416 7.768280 6.382402 7.346028 26 C 4.702337 8.075866 9.103417 7.341872 8.292122 27 C 6.078393 9.161645 10.157052 8.677264 9.634452 28 C 6.764901 9.439078 10.052764 9.151895 10.117767 29 C 6.301486 8.690698 8.869633 8.412638 9.369287 30 C 4.984976 7.538098 7.647098 7.027638 7.982916 31 C 8.198677 10.703682 11.319034 10.583014 11.549214 32 H 7.358406 6.777277 5.287357 4.628118 3.692145 33 H 7.414817 7.303753 2.668148 4.959953 4.646389 34 H 2.935175 2.589150 4.468991 2.439330 2.765479 35 H 6.156529 2.686991 4.499870 6.011501 6.322954 36 H 3.746465 5.605626 3.100985 3.329858 4.066973 37 H 2.445412 6.536617 8.110637 5.261905 6.110527 38 H 4.423780 8.104004 9.429124 7.189787 8.107654 39 H 6.777285 9.939398 11.171163 9.469076 10.413659 40 H 7.129229 9.157600 9.021970 9.036381 9.976012 41 H 4.920215 7.096219 6.724296 6.583798 7.511680 42 H 5.276446 6.509771 2.258736 3.356430 3.550300 43 H 4.720322 6.964683 3.799628 2.590060 2.717250 6 7 8 9 10 6 N 0.000000 7 N 2.251332 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188042 6.619977 6.142717 0.000000 10 N 15.690308 14.234339 13.666891 7.617398 0.000000 11 C 1.354848 1.321014 2.088109 7.819773 15.424141 12 C 1.321337 2.198801 1.341662 7.192457 14.598456 13 C 3.609511 2.431495 1.454545 4.894487 12.337354 14 C 4.488011 2.871636 2.438837 3.775487 11.376923 15 C 4.925968 3.716162 3.271753 3.609190 10.993526 16 C 5.567500 4.213567 4.203601 4.023552 11.138038 17 C 6.151816 5.158369 5.132644 4.816379 11.375272 18 C 6.404317 5.818698 5.492185 5.078681 11.234518 19 C 5.611613 5.280333 4.688481 5.040954 11.465653 20 C 4.706023 4.194245 3.475001 4.543042 11.514194 21 C 5.781629 4.333137 3.758431 2.409434 9.954673 22 C 7.088245 5.394847 5.043154 1.300228 8.874957 23 C 9.193364 7.252289 7.176660 2.307783 7.766706 24 C 9.304832 7.565026 7.249226 1.377645 6.863798 25 C 10.633411 8.977554 8.575969 2.459428 5.388836 26 C 11.809330 10.034615 9.737919 3.740656 4.831588 27 C 13.045152 11.337286 10.973681 4.879271 3.508943 28 C 13.221008 11.686595 11.179092 5.072663 2.596049 29 C 12.191779 10.803094 10.192258 4.226007 3.509943 30 C 10.863002 9.428869 8.851606 2.840319 4.833518 31 C 14.583507 13.095666 12.551869 6.477381 1.157843 32 H 2.150953 2.100881 3.128705 8.576345 16.185367 33 H 2.151937 3.226382 2.129342 7.331567 14.509864 34 H 5.894348 4.218082 4.477571 4.119717 11.225375 35 H 7.448506 6.903170 6.570967 5.474463 10.937414 36 H 6.026717 4.879622 4.034414 2.564799 9.715331 37 H 10.052107 8.029080 8.068976 3.350894 7.730577 38 H 11.846427 9.943395 9.782265 4.094717 5.635354 39 H 13.955884 12.175954 11.877088 5.844909 3.487275 40 H 12.514681 11.283035 10.572278 4.860803 3.489031 41 H 10.086290 8.803274 8.125965 2.466295 5.652421 42 H 3.931496 3.305282 2.069411 4.941661 12.123976 43 H 4.147419 2.790001 2.085691 5.107578 12.423497 11 12 13 14 15 11 C 0.000000 12 C 2.091863 0.000000 13 C 3.480945 2.538173 0.000000 14 C 4.062566 3.620637 1.516424 0.000000 15 C 4.651674 4.123955 2.679838 1.556814 0.000000 16 C 5.054777 5.058699 3.892841 2.587046 1.483645 17 C 5.768370 5.749601 4.984886 3.820852 2.456189 18 C 6.323581 5.872474 5.296601 4.363470 2.818353 19 C 5.754417 4.921031 4.476753 3.858974 2.417101 20 C 4.815772 3.857256 3.150633 2.663623 1.473781 21 C 5.482140 4.792839 2.596562 1.471411 1.575557 22 C 6.616666 6.176498 3.879162 2.616942 2.673201 23 C 8.507472 8.404682 6.080719 4.784810 4.870155 24 C 8.802699 8.378513 6.030823 4.829511 4.729999 25 C 10.203446 9.648894 7.307354 6.184196 5.974192 26 C 11.285945 10.868898 8.483739 7.328118 7.195635 27 C 12.579617 12.061637 9.688015 8.579707 8.374949 28 C 12.891505 12.166973 9.866475 8.845754 8.518958 29 C 11.965880 11.099486 8.883850 7.933782 7.525717 30 C 10.599864 9.794779 7.556422 6.562999 6.190482 31 C 14.291733 13.506388 11.228318 10.243971 9.882116 32 H 1.080276 3.135950 4.463153 4.879593 5.419908 33 H 3.151396 1.080334 2.874138 4.065729 4.433534 34 H 5.149572 5.491402 4.171494 2.767690 2.225736 35 H 7.391315 6.921486 6.321637 5.349460 3.795249 36 H 5.952339 4.887313 2.759240 2.183887 2.210240 37 H 9.278948 9.327638 7.024230 5.724509 5.841913 38 H 11.210059 10.980695 8.580067 7.379478 7.366639 39 H 13.431732 13.001162 10.602660 9.474144 9.315723 40 H 12.398651 11.382415 9.272044 8.418286 7.928029 41 H 9.924911 8.984292 6.846204 5.938455 5.481067 42 H 4.144444 2.665441 1.087237 2.176438 2.903281 43 H 3.897879 3.170892 1.093513 2.117903 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416734 1.455071 0.000000 19 C 2.751283 2.363661 1.343705 0.000000 20 C 2.443701 2.736067 2.361437 1.330509 0.000000 21 C 2.636332 3.729882 4.052089 3.624846 2.650165 22 C 3.092653 4.135026 4.649226 4.579721 3.878144 23 C 4.718204 5.569429 6.307055 6.611264 6.137394 24 C 4.833694 5.573218 6.001727 6.182369 5.779615 25 C 6.094668 6.660971 6.901012 7.105848 6.849926 26 C 7.172714 7.728005 8.082138 8.395418 8.157431 27 C 8.381229 8.833821 9.055058 9.369135 9.222072 28 C 8.656473 9.010142 9.005460 9.230172 9.168042 29 C 7.798050 8.124770 7.972197 8.083642 8.035615 30 C 6.483552 6.908694 6.851787 6.937880 6.793275 31 C 10.024055 10.306647 10.218897 10.447964 10.453148 32 H 5.582333 6.220272 6.902646 6.486607 5.656820 33 H 5.540319 6.146099 6.023159 4.903390 3.887748 34 H 1.082934 2.109715 3.401741 3.833856 3.432953 35 H 3.302327 2.193599 1.088350 2.161549 3.331136 36 H 3.478592 4.385047 4.368188 3.693238 2.728001 37 H 5.536824 6.330148 7.157673 7.569148 7.140526 38 H 7.225879 7.855957 8.393590 8.769921 8.468442 39 H 9.246922 9.701292 9.994767 10.366112 10.219165 40 H 8.292989 8.531470 8.197690 8.227379 8.255124 41 H 5.928185 6.327434 6.119394 6.070691 5.927882 42 H 4.310600 5.248950 5.263810 4.244424 2.945118 43 H 4.673814 5.869442 6.282771 5.516578 4.192420 21 22 23 24 25 21 C 0.000000 22 C 1.477631 0.000000 23 C 3.889201 2.423821 0.000000 24 C 3.613244 2.216717 1.368065 0.000000 25 C 4.864841 3.587339 2.539773 1.475097 0.000000 26 C 6.097856 4.721803 3.022992 2.507172 1.401103 27 C 7.282934 5.973926 4.406144 3.778419 2.421960 28 C 7.449931 6.306077 5.207905 4.267767 2.792789 29 C 6.488541 5.517926 4.953514 3.764532 2.421822 30 C 5.127006 4.131786 3.772288 2.485398 1.400518 31 C 8.830998 7.726966 6.621921 5.705961 4.230994 32 H 6.309957 7.333521 9.053364 9.471160 10.902314 33 H 5.002917 6.454133 8.788230 8.598657 9.772809 34 H 2.964909 3.067680 4.270507 4.687939 6.036480 35 H 4.858450 5.260387 6.671421 6.278370 6.992247 36 H 1.085505 2.130840 4.485783 3.910165 4.942615 37 H 4.931550 3.482849 1.080083 2.212079 2.944515 38 H 6.292716 4.840158 2.723296 2.734310 2.161995 39 H 8.227908 6.868879 5.068882 4.654642 3.406432 40 H 6.951291 6.156307 5.896657 4.634811 3.406416 41 H 4.470463 3.733066 4.038166 2.675452 2.146508 42 H 2.751650 4.143997 6.479119 6.199311 7.343154 43 H 3.081649 4.108566 6.086766 6.124479 7.397207 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407685 1.399988 0.000000 29 C 2.789661 2.427142 1.398877 0.000000 30 C 2.415508 2.790495 2.408201 1.386859 0.000000 31 C 3.722003 2.455717 1.438206 2.456060 3.723430 32 H 11.923001 13.244603 13.629704 12.757674 11.381156 33 H 11.050546 12.173506 12.159576 11.018979 9.769913 34 H 6.968360 8.247891 8.695362 7.980253 6.649375 35 H 8.122275 8.979061 8.848483 7.833195 6.839136 36 H 6.261130 7.325526 7.309324 6.224355 4.934102 37 H 2.912909 4.246625 5.282462 5.310206 4.312065 38 H 1.084621 2.133596 3.386085 3.874187 3.403364 39 H 2.149462 1.084093 2.155940 3.407646 3.874558 40 H 3.873877 3.407775 2.154761 1.084243 2.150544 41 H 3.393636 3.873880 3.394395 2.148217 1.083455 42 H 8.601386 9.716053 9.741265 8.657715 7.390688 43 H 8.486354 9.700926 9.954370 9.051977 7.739442 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450403 4.167248 0.000000 34 H 10.092822 5.545560 6.112614 0.000000 35 H 9.976291 7.940862 7.014339 4.185933 0.000000 36 H 8.628590 6.877389 4.862752 3.975731 5.102305 37 H 6.624864 9.745708 9.765974 4.961048 7.463682 38 H 4.587223 11.773286 11.260131 6.860988 8.498141 39 H 2.673159 14.057182 13.151664 9.032861 9.902226 40 H 2.673733 13.235332 11.204450 8.595540 7.993118 41 H 4.601415 10.754053 8.888982 6.245479 6.144958 42 H 11.049356 5.193820 2.567977 4.796042 6.230218 43 H 11.315213 4.804217 3.523990 4.760388 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559216 0.000000 38 H 6.610037 2.252454 0.000000 39 H 8.324523 4.699795 2.461202 0.000000 40 H 6.547590 6.332092 4.958372 4.300151 0.000000 41 H 4.131939 4.784592 4.295097 4.957959 2.484110 42 H 2.488547 7.486890 8.828714 10.682547 8.926413 43 H 3.232991 6.967294 8.513401 10.567619 9.493983 41 42 43 41 H 0.000000 42 H 6.576224 0.000000 43 H 7.116751 1.781172 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637124 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3950576323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000008 0.000001 -0.000000 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2173 365. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000376 -0.000000689 -0.000000970 2 9 -0.000001029 -0.000000432 0.000000246 3 9 -0.000001696 0.000001476 0.000000815 4 8 0.000000419 0.000000796 -0.000001609 5 1 0.000000252 0.000000785 -0.000000647 6 7 -0.000000077 0.000002921 -0.000001142 7 7 -0.000000032 0.000002404 -0.000000612 8 7 -0.000000567 0.000001719 -0.000000617 9 7 -0.000000204 -0.000001157 0.000000042 10 7 0.000000433 -0.000003806 0.000000060 11 6 -0.000001046 0.000001434 0.000000561 12 6 -0.000000559 0.000002164 0.000001677 13 6 -0.000000821 0.000001086 -0.000000315 14 6 0.000000879 0.000003624 -0.000001155 15 6 -0.000000700 -0.000001315 -0.000001604 16 6 -0.000001287 0.000001006 0.000000196 17 6 0.000000485 0.000001538 0.000000937 18 6 -0.000000345 -0.000001735 0.000001058 19 6 -0.000001017 0.000002840 0.000000140 20 6 0.000000278 0.000000890 0.000000877 21 6 -0.000000088 -0.000000286 0.000002203 22 6 0.000000619 -0.000000127 0.000000018 23 6 0.000001452 0.000000153 -0.000001162 24 6 0.000000554 -0.000000733 -0.000000074 25 6 0.000000552 -0.000000793 0.000000406 26 6 0.000001364 -0.000001397 -0.000001418 27 6 0.000000837 -0.000000961 0.000000683 28 6 0.000000437 -0.000003776 -0.000000793 29 6 -0.000000347 -0.000002034 0.000001727 30 6 -0.000000230 -0.000003675 -0.000000460 31 6 0.000000056 -0.000001999 0.000002755 32 1 -0.000000002 0.000002726 -0.000001466 33 1 -0.000000946 0.000003048 -0.000000021 34 1 0.000000181 0.000000081 -0.000000402 35 1 -0.000000724 0.000000485 0.000001292 36 1 -0.000000248 0.000001084 -0.000000120 37 1 0.000000739 -0.000001434 -0.000000801 38 1 0.000000936 -0.000002316 -0.000000550 39 1 0.000000859 -0.000002862 -0.000000059 40 1 -0.000000190 -0.000002114 0.000001029 41 1 0.000000066 -0.000001016 0.000000234 42 1 -0.000000288 0.000001488 -0.000000039 43 1 0.000000670 0.000000909 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003806 RMS 0.000001315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001831 RMS 0.000000426 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= -7.98D-10 DEPred=-7.17D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.99D-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 --- 0.00200 0.00253 0.00943 0.01028 0.01107 Eigenvalues --- 0.01302 0.01456 0.01504 0.01678 0.01780 Eigenvalues --- 0.01789 0.01879 0.01889 0.02003 0.02091 Eigenvalues --- 0.02096 0.02146 0.02152 0.02180 0.02182 Eigenvalues --- 0.02205 0.02211 0.02216 0.02270 0.02350 Eigenvalues --- 0.02409 0.02450 0.02509 0.02536 0.02556 Eigenvalues --- 0.02602 0.02921 0.03278 0.04516 0.05121 Eigenvalues --- 0.05798 0.05945 0.06624 0.06906 0.06975 Eigenvalues --- 0.08415 0.08772 0.09221 0.10289 0.12278 Eigenvalues --- 0.12961 0.14737 0.15751 0.15821 0.15988 Eigenvalues --- 0.16000 0.16001 0.16007 0.16048 0.16088 Eigenvalues --- 0.16386 0.16593 0.17710 0.20302 0.20989 Eigenvalues --- 0.21972 0.22272 0.22716 0.22950 0.23368 Eigenvalues --- 0.23716 0.23993 0.24320 0.24589 0.24746 Eigenvalues --- 0.25001 0.25213 0.26035 0.26639 0.27614 Eigenvalues --- 0.29282 0.30024 0.30792 0.30994 0.32739 Eigenvalues --- 0.33341 0.33850 0.34445 0.34656 0.34903 Eigenvalues --- 0.35014 0.35146 0.35228 0.35297 0.35400 Eigenvalues --- 0.35429 0.35461 0.35571 0.35673 0.35877 Eigenvalues --- 0.35962 0.36025 0.38042 0.40405 0.41968 Eigenvalues --- 0.42505 0.43862 0.44606 0.45759 0.46490 Eigenvalues --- 0.46780 0.47592 0.48062 0.48873 0.50210 Eigenvalues --- 0.50674 0.51243 0.51551 0.52835 0.53675 Eigenvalues --- 0.54966 0.56145 0.56908 0.58531 0.62252 Eigenvalues --- 0.64293 0.68757 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.26482571D-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= 2.00352581D-03 Quartic linear search produced a step of 0.09563. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60718 0.00000 0.00000 0.00000 0.00000 2.60718 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 -0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97737 0.00000 -0.00000 0.00001 0.00001 2.97738 R26 2.54403 -0.00000 -0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74969 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53923 0.00000 -0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 -0.00000 0.00000 0.00000 2.51430 R32 2.79232 -0.00000 -0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 -0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R38 2.64660 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 -0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 -0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R43 2.64350 -0.00000 -0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 -0.00000 -0.00000 -0.00000 1.55307 A2 1.87057 0.00000 0.00000 0.00001 0.00001 1.87058 A3 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 -0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15891 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 0.00000 -0.00000 -0.00000 -0.00000 2.14185 A15 1.92563 -0.00000 -0.00000 -0.00001 -0.00001 1.92563 A16 1.88738 0.00000 -0.00000 0.00000 0.00000 1.88739 A17 1.90339 0.00000 -0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 -0.00000 0.00000 0.00000 1.96133 A19 1.87399 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 -0.00000 -0.00000 1.97888 A22 2.00897 -0.00000 0.00000 -0.00000 -0.00000 2.00897 A23 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 -0.00000 0.00000 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-0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.302573D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602487 5.320588 7.275788 2 9 0 -1.119156 7.951990 3.828773 3 9 0 3.884838 9.618827 3.853067 4 8 0 3.103400 5.632192 4.900507 5 1 0 3.261732 5.388475 3.966763 6 7 0 5.284395 7.423988 0.958197 7 7 0 4.383105 6.024213 2.473722 8 7 0 4.961328 7.076828 3.091401 9 7 0 2.044156 7.546167 8.476813 10 7 0 -0.357402 9.391252 15.466301 11 6 0 4.599641 6.279314 1.195790 12 6 0 5.489932 7.900247 2.173461 13 6 0 4.931843 7.178758 4.542069 14 6 0 3.527088 6.935604 5.058860 15 6 0 2.413283 8.014043 4.917158 16 6 0 1.054571 7.524837 4.576899 17 6 0 0.110741 8.382418 4.145504 18 6 0 0.345713 9.813677 4.261742 19 6 0 1.634857 10.188149 4.203202 20 6 0 2.660048 9.353688 4.354588 21 6 0 3.056704 7.588237 6.290873 22 6 0 2.273418 6.928346 7.355953 23 6 0 0.972436 5.537708 8.855437 24 6 0 1.307095 6.770676 9.344718 25 6 0 0.949172 7.317502 10.667133 26 6 0 0.335676 6.520345 11.642454 27 6 0 -0.004059 7.049163 12.877391 28 6 0 0.273137 8.393226 13.154194 29 6 0 0.890833 9.198512 12.191477 30 6 0 1.224955 8.659405 10.958146 31 6 0 -0.076141 8.946286 14.435041 32 1 0 4.250985 5.616861 0.416950 33 1 0 5.997869 8.817165 2.434968 34 1 0 0.823174 6.473119 4.691320 35 1 0 -0.477214 10.450410 4.580913 36 1 0 3.682817 8.380625 6.688898 37 1 0 0.394913 4.755519 9.325786 38 1 0 0.127293 5.474687 11.443512 39 1 0 -0.477967 6.429139 13.629879 40 1 0 1.103776 10.238242 12.413285 41 1 0 1.703159 9.273176 10.204169 42 1 0 5.311338 8.158887 4.820305 43 1 0 5.575029 6.403509 4.967595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119915 0.000000 3 F 5.949707 5.274362 0.000000 4 O 2.826976 4.935590 4.195359 0.000000 5 H 3.702344 5.077679 4.277507 0.977929 0.000000 6 N 7.608725 7.037361 3.893115 4.848616 4.157637 7 N 5.593456 5.985596 3.882282 2.771391 1.972513 8 N 5.645820 6.187237 2.863690 2.968457 2.550573 9 N 2.567243 5.636977 5.391017 4.192287 5.145744 10 N 9.353929 11.750906 12.365905 11.736426 12.702745 11 C 6.846055 6.514221 4.327171 4.047522 3.203418 12 C 6.913799 6.813426 2.889796 4.275090 3.806548 13 C 4.691548 6.141764 2.743152 2.421476 2.515027 14 C 3.350691 4.912610 2.963379 1.379663 1.912249 15 C 3.670862 3.696830 2.423447 2.479870 2.918343 16 C 3.527453 2.338213 3.594321 2.807940 3.131751 17 C 4.625883 1.340981 3.982216 4.133979 4.350217 18 C 5.554440 2.408149 3.567967 5.049523 5.307786 19 C 5.756300 3.567239 2.347155 4.837313 5.073411 20 C 5.090947 4.064925 1.349790 3.787364 4.029311 21 C 2.868281 4.861281 3.279025 2.400294 3.206630 22 C 1.743979 4.999840 4.701656 2.897948 3.851568 23 C 1.714467 5.955742 7.082467 4.493485 5.400212 24 C 2.543714 6.140671 6.701862 4.926852 5.886721 25 C 3.989450 7.172428 7.768252 6.382394 7.346023 26 C 4.702340 8.075875 9.103389 7.341863 8.292115 27 C 6.078397 9.161660 10.157023 8.677257 9.634447 28 C 6.764904 9.439102 10.052734 9.151887 10.117762 29 C 6.301488 8.690725 8.869601 8.412630 9.369284 30 C 4.984976 7.538120 7.647066 7.027629 7.982912 31 C 8.198682 10.703711 11.319004 10.583007 11.549211 32 H 7.358395 6.777298 5.287409 4.628117 3.692147 33 H 7.414781 7.303647 2.668064 4.959928 4.646370 34 H 2.935154 2.589149 4.468997 2.439333 2.765501 35 H 6.156507 2.686989 4.499865 6.011502 6.322980 36 H 3.746470 5.605621 3.100951 3.329857 4.066976 37 H 2.445410 6.536588 8.110611 5.261897 6.110517 38 H 4.423785 8.104006 9.429099 7.189780 8.107646 39 H 6.777289 9.939410 11.171134 9.469068 10.413652 40 H 7.129230 9.157632 9.021936 9.036373 9.976009 41 H 4.920214 7.096243 6.724262 6.583789 7.511677 42 H 5.276448 6.509776 2.258733 3.356428 3.550295 43 H 4.720335 6.964683 3.799630 2.590054 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251335 0.000000 8 N 2.185280 1.350506 0.000000 9 N 8.188020 6.619979 6.142706 0.000000 10 N 15.690286 14.234341 13.666879 7.617398 0.000000 11 C 1.354850 1.321013 2.088107 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192427 14.598425 13 C 3.609510 2.431490 1.454543 4.894481 12.337346 14 C 4.487994 2.871643 2.438829 3.775484 11.376919 15 C 4.925934 3.716181 3.271742 3.609198 10.993535 16 C 5.567457 4.213592 4.203589 4.023564 11.138054 17 C 6.151765 5.158399 5.132630 4.816394 11.375296 18 C 6.404265 5.818727 5.492171 5.078694 11.234543 19 C 5.611575 5.280372 4.688478 5.040967 11.465668 20 C 4.705997 4.194280 3.475000 4.543039 11.514191 21 C 5.781610 4.333145 3.758424 2.409431 9.954670 22 C 7.088224 5.394850 5.043144 1.300228 8.874958 23 C 9.193337 7.252285 7.176647 2.307780 7.766711 24 C 9.304808 7.565026 7.249215 1.377644 6.863800 25 C 10.633388 8.977554 8.575957 2.459426 5.388839 26 C 11.809307 10.034613 9.737907 3.740654 4.831591 27 C 13.045130 11.337285 10.973670 4.879270 3.508945 28 C 13.220986 11.686596 11.179080 5.072662 2.596050 29 C 12.191756 10.803097 10.192245 4.226006 3.509944 30 C 10.862978 9.428870 8.851594 2.840317 4.833520 31 C 14.583486 13.095668 12.551858 6.477381 1.157843 32 H 2.150952 2.100882 3.128703 8.576346 16.185371 33 H 2.151938 3.226382 2.129341 7.331520 14.509814 34 H 5.894306 4.218099 4.477557 4.119732 11.225394 35 H 7.448452 6.903200 6.570954 5.474484 10.937451 36 H 6.026702 4.879629 4.034409 2.564795 9.715325 37 H 10.052080 8.029075 8.068964 3.350892 7.730583 38 H 11.846405 9.943392 9.782255 4.094716 5.635356 39 H 13.955861 12.175952 11.877077 5.844907 3.487277 40 H 12.514657 11.283038 10.572264 4.860801 3.489031 41 H 10.086265 8.803277 8.125951 2.466292 5.652423 42 H 3.931498 3.305283 2.069412 4.941655 12.123967 43 H 4.147423 2.789973 2.085687 5.107578 12.423493 11 12 13 14 15 11 C 0.000000 12 C 2.091861 0.000000 13 C 3.480939 2.538171 0.000000 14 C 4.062561 3.620611 1.516422 0.000000 15 C 4.651670 4.123905 2.679839 1.556815 0.000000 16 C 5.054774 5.058643 3.892842 2.587048 1.483643 17 C 5.768369 5.749534 4.984886 3.820853 2.456187 18 C 6.323582 5.872404 5.296600 4.363468 2.818350 19 C 5.754430 4.920970 4.476760 3.858982 2.417109 20 C 4.815787 3.857208 3.150639 2.663624 1.473780 21 C 5.482135 4.792811 2.596562 1.471410 1.575561 22 C 6.616658 6.176469 3.879158 2.616939 2.673204 23 C 8.507455 8.404652 6.080715 4.784805 4.870146 24 C 8.802688 8.378483 6.030818 4.829507 4.730000 25 C 10.203436 9.648863 7.307348 6.184191 5.974195 26 C 11.285933 10.868869 8.483733 7.328114 7.195636 27 C 12.579607 12.061608 9.688009 8.579703 8.374953 28 C 12.891497 12.166942 9.866467 8.845749 8.518965 29 C 11.965873 11.099453 8.883841 7.933777 7.525725 30 C 10.599856 9.794746 7.556413 6.562993 6.190489 31 C 14.291727 13.506358 11.228311 10.243967 9.882125 32 H 1.080276 3.135949 4.463148 4.879594 5.419917 33 H 3.151395 1.080335 2.874137 4.065691 4.433456 34 H 5.149562 5.491351 4.171493 2.767693 2.225735 35 H 7.391316 6.921415 6.321638 5.349460 3.795249 36 H 5.952336 4.887289 2.759244 2.183887 2.210240 37 H 9.278929 9.327609 7.024228 5.724504 5.841900 38 H 11.210046 10.980669 8.580063 7.379476 7.366640 39 H 13.431721 13.001134 10.602654 9.474140 9.315726 40 H 12.398645 11.382380 9.272033 8.418279 7.928038 41 H 9.924904 8.984256 6.846194 5.938448 5.481074 42 H 4.144444 2.665440 1.087237 2.176437 2.903288 43 H 3.897861 3.170907 1.093514 2.117904 3.548662 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416733 1.455070 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443701 2.736065 2.361431 1.330511 0.000000 21 C 2.636335 3.729884 4.052089 3.624853 2.650161 22 C 3.092657 4.135031 4.649228 4.579728 3.878138 23 C 4.718190 5.569414 6.307038 6.611256 6.137376 24 C 4.833697 5.573222 6.001729 6.182373 5.779605 25 C 6.094674 6.660981 6.901021 7.105856 6.849918 26 C 7.172718 7.728012 8.082143 8.395423 8.157422 27 C 8.381237 8.833833 9.055069 9.369142 9.222064 28 C 8.656485 9.010160 9.005479 9.230183 9.168037 29 C 7.798064 8.124792 7.972219 8.083656 8.035611 30 C 6.483563 6.908711 6.851805 6.937892 6.793269 31 C 10.024071 10.306670 10.218920 10.447979 10.453145 32 H 5.582347 6.220292 6.902669 6.486640 5.656850 33 H 5.540232 6.145992 6.023040 4.903277 3.887654 34 H 1.082934 2.109715 3.401740 3.833867 3.432954 35 H 3.302327 2.193596 1.088350 2.161548 3.331131 36 H 3.478590 4.385042 4.368179 3.693233 2.727987 37 H 5.536804 6.330124 7.157648 7.569135 7.140505 38 H 7.225880 7.855960 8.393591 8.769924 8.468433 39 H 9.246928 9.701301 9.994775 10.366119 10.219156 40 H 8.293006 8.531495 8.197717 8.227394 8.255121 41 H 5.928198 6.327454 6.119415 6.070704 5.927877 42 H 4.310606 5.248955 5.263815 4.244435 2.945128 43 H 4.673816 5.869443 6.282772 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889194 2.423816 0.000000 24 C 3.613240 2.216715 1.368065 0.000000 25 C 4.864837 3.587337 2.539775 1.475097 0.000000 26 C 6.097852 4.721801 3.022995 2.507172 1.401102 27 C 7.282931 5.973925 4.406149 3.778420 2.421961 28 C 7.449928 6.306076 5.207909 4.267768 2.792790 29 C 6.488537 5.517925 4.953515 3.764532 2.421823 30 C 5.127001 4.131784 3.772286 2.485397 1.400516 31 C 8.830996 7.726966 6.621926 5.705963 4.230997 32 H 6.309960 7.333520 9.053354 9.471157 10.902312 33 H 5.002871 6.454089 8.788188 8.598612 9.772762 34 H 2.964913 3.067687 4.270497 4.687945 6.036489 35 H 4.858453 5.260395 6.671408 6.278379 6.992265 36 H 1.085505 2.130840 4.485782 3.910163 4.942611 37 H 4.931543 3.482844 1.080083 2.212078 2.944516 38 H 6.292713 4.840158 2.723302 2.734311 2.161994 39 H 8.227905 6.868878 5.068887 4.654643 3.406432 40 H 6.951287 6.156305 5.896657 4.634810 3.406416 41 H 4.470458 3.733063 4.038163 2.675450 2.146507 42 H 2.751651 4.143995 6.479116 6.199306 7.343148 43 H 3.081657 4.108569 6.086772 6.124482 7.397207 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399987 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408201 1.386860 0.000000 31 C 3.722006 2.455717 1.438207 2.456061 3.723433 32 H 11.922997 13.244601 13.629705 12.757678 11.381157 33 H 11.050503 12.173462 12.159527 11.018926 9.769860 34 H 6.968368 8.247902 8.695377 7.980270 6.649389 35 H 8.122288 8.979081 8.848513 7.833230 6.839165 36 H 6.261127 7.325523 7.309318 6.224347 4.934094 37 H 2.912914 4.246631 5.282466 5.310208 4.312063 38 H 1.084621 2.133597 3.386085 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407774 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394395 2.148218 1.083455 42 H 8.601380 9.716046 9.741257 8.657706 7.390679 43 H 8.486354 9.700926 9.954367 9.051973 7.739439 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450354 4.167246 0.000000 34 H 10.092840 5.545566 6.112540 0.000000 35 H 9.976326 7.940884 7.014219 4.185934 0.000000 36 H 8.628585 6.877393 4.862711 3.975733 5.102300 37 H 6.624870 9.745695 9.765934 4.961032 7.463659 38 H 4.587225 11.773280 11.260093 6.860993 8.498148 39 H 2.673159 14.057179 13.151622 9.032870 9.902242 40 H 2.673734 13.235337 11.204393 8.595559 7.993159 41 H 4.601417 10.754056 8.888924 6.245494 6.144991 42 H 11.049347 5.193821 2.567974 4.796046 6.230226 43 H 11.315210 4.804194 3.524022 4.760388 7.290855 36 37 38 39 40 36 H 0.000000 37 H 5.559216 0.000000 38 H 6.610037 2.252462 0.000000 39 H 8.324520 4.699802 2.461202 0.000000 40 H 6.547580 6.332092 4.958371 4.300149 0.000000 41 H 4.131928 4.784589 4.295095 4.957958 2.484111 42 H 2.488551 7.486889 8.828710 10.682540 8.926401 43 H 3.233007 6.967303 8.513404 10.567619 9.493976 41 42 43 41 H 0.000000 42 H 6.576214 0.000000 43 H 7.116746 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266052 0.0637124 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964850600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000025 0.000018 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3151 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000880 0.000000067 -0.000000142 2 9 -0.000000582 0.000000057 0.000000323 3 9 -0.000000904 0.000001351 0.000000608 4 8 0.000000007 0.000001100 -0.000000280 5 1 0.000000284 0.000001117 -0.000001806 6 7 -0.000001392 0.000002043 0.000000698 7 7 0.000000709 0.000002113 -0.000001411 8 7 -0.000000574 0.000002669 -0.000000297 9 7 0.000000162 -0.000001071 -0.000000404 10 7 0.000000370 -0.000003728 0.000000339 11 6 -0.000000886 0.000001650 -0.000001740 12 6 0.000000769 0.000002601 0.000000663 13 6 -0.000000551 0.000001551 -0.000000318 14 6 0.000000183 0.000002226 -0.000000149 15 6 -0.000000687 -0.000000514 -0.000000581 16 6 -0.000000130 0.000000334 -0.000000050 17 6 -0.000000263 0.000001214 0.000000529 18 6 -0.000000573 -0.000000631 0.000000907 19 6 -0.000001210 0.000000836 0.000000934 20 6 -0.000000126 0.000001459 0.000000374 21 6 0.000000191 0.000000415 0.000001214 22 6 0.000000230 0.000000195 -0.000000779 23 6 0.000000439 -0.000000666 -0.000000264 24 6 0.000000270 -0.000001266 -0.000000065 25 6 0.000000476 -0.000001564 0.000000221 26 6 0.000000775 -0.000001641 -0.000000097 27 6 0.000000940 -0.000002275 -0.000000314 28 6 0.000000345 -0.000002832 0.000000250 29 6 -0.000000063 -0.000002402 0.000000703 30 6 0.000000043 -0.000001759 0.000000356 31 6 0.000000316 -0.000002396 0.000001444 32 1 -0.000000101 0.000002624 -0.000001136 33 1 -0.000000744 0.000002605 -0.000000068 34 1 0.000000071 0.000000258 -0.000000315 35 1 -0.000000908 0.000000355 0.000001321 36 1 -0.000000237 0.000000653 -0.000000015 37 1 0.000000823 -0.000001396 -0.000000647 38 1 0.000000945 -0.000002247 -0.000000581 39 1 0.000000870 -0.000002931 -0.000000043 40 1 -0.000000158 -0.000001930 0.000000997 41 1 -0.000000087 -0.000001121 0.000000520 42 1 -0.000000201 0.000001556 -0.000000141 43 1 0.000000279 0.000001323 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 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 0.000001318 RMS 0.000000270 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= -1.32D-10 DEPred=-1.30D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.75D-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 --- 0.00207 0.00294 0.00856 0.01013 0.01120 Eigenvalues --- 0.01302 0.01489 0.01519 0.01664 0.01777 Eigenvalues --- 0.01791 0.01878 0.01891 0.02010 0.02092 Eigenvalues --- 0.02099 0.02146 0.02151 0.02182 0.02185 Eigenvalues --- 0.02206 0.02212 0.02217 0.02277 0.02342 Eigenvalues --- 0.02411 0.02486 0.02500 0.02549 0.02594 Eigenvalues --- 0.02648 0.02894 0.03345 0.04401 0.05134 Eigenvalues --- 0.05820 0.06010 0.06622 0.06768 0.07014 Eigenvalues --- 0.08408 0.08609 0.09151 0.10339 0.12727 Eigenvalues --- 0.13041 0.14668 0.15691 0.15830 0.15981 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16075 Eigenvalues --- 0.16282 0.16684 0.17712 0.20312 0.20916 Eigenvalues --- 0.21996 0.22343 0.22680 0.22928 0.23676 Eigenvalues --- 0.23757 0.24087 0.24399 0.24526 0.24917 Eigenvalues --- 0.25008 0.25195 0.26040 0.26779 0.27789 Eigenvalues --- 0.29660 0.30205 0.30613 0.31248 0.32770 Eigenvalues --- 0.33359 0.34231 0.34565 0.34703 0.34950 Eigenvalues --- 0.35096 0.35158 0.35244 0.35297 0.35401 Eigenvalues --- 0.35438 0.35522 0.35595 0.35699 0.35944 Eigenvalues --- 0.35989 0.36131 0.38280 0.39935 0.41930 Eigenvalues --- 0.42500 0.43114 0.44827 0.45763 0.46306 Eigenvalues --- 0.46525 0.47706 0.48157 0.48685 0.49562 Eigenvalues --- 0.50693 0.50896 0.51718 0.52277 0.53925 Eigenvalues --- 0.55097 0.55734 0.57010 0.58534 0.61702 Eigenvalues --- 0.64346 0.69431 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.02347029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07198935D-03 Quartic linear search produced a step of -0.11961. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60718 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 -0.00000 -0.00001 -0.00001 2.94195 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 0.00000 2.78504 R25 2.97738 0.00000 -0.00000 0.00001 0.00000 2.97738 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 -0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 -0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61858 R40 2.04964 0.00000 -0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 -0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55307 A2 1.87058 -0.00000 -0.00000 0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 -0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14185 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 0.00000 1.92563 A16 1.88739 -0.00000 -0.00000 -0.00000 -0.00000 1.88739 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 -0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 -0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00897 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 -0.00000 0.00000 0.00000 2.11842 A25 2.10641 -0.00000 -0.00000 0.00000 0.00000 2.10641 A26 2.03494 0.00000 -0.00000 0.00000 0.00000 2.03494 A27 2.14674 -0.00000 -0.00000 0.00000 0.00000 2.14674 A28 1.94498 0.00000 -0.00000 0.00000 0.00000 1.94498 A29 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A30 2.10610 -0.00000 0.00000 -0.00001 -0.00001 2.10609 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 0.00000 -0.00000 0.00000 0.00000 2.09753 A34 2.11090 -0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 0.00000 -0.00000 0.00000 0.00000 2.07454 A36 2.08034 -0.00000 -0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 0.00000 -0.00000 0.00000 0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18359 -0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 -0.00000 0.00000 -0.00001 -0.00000 2.16457 A41 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A43 2.07660 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.528184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602496 5.320575 7.275795 2 9 0 -1.119155 7.952009 3.828782 3 9 0 3.884846 9.618825 3.853075 4 8 0 3.103395 5.632188 4.900497 5 1 0 3.261722 5.388479 3.966750 6 7 0 5.284395 7.423993 0.958195 7 7 0 4.383098 6.024216 2.473712 8 7 0 4.961325 7.076826 3.091396 9 7 0 2.044152 7.546161 8.476811 10 7 0 -0.357422 9.391269 15.466288 11 6 0 4.599632 6.279323 1.195780 12 6 0 5.489940 7.900243 2.173461 13 6 0 4.931842 7.178748 4.542064 14 6 0 3.527087 6.935598 5.058858 15 6 0 2.413287 8.014038 4.917156 16 6 0 1.054573 7.524839 4.576894 17 6 0 0.110744 8.382429 4.145513 18 6 0 0.345724 9.813685 4.261769 19 6 0 1.634868 10.188155 4.203224 20 6 0 2.660056 9.353687 4.354596 21 6 0 3.056706 7.588228 6.290874 22 6 0 2.273418 6.928338 7.355952 23 6 0 0.972446 5.537697 8.855445 24 6 0 1.307097 6.770669 9.344720 25 6 0 0.949173 7.317500 10.667133 26 6 0 0.335695 6.520341 11.642463 27 6 0 -0.004043 7.049163 12.877397 28 6 0 0.273130 8.393233 13.154188 29 6 0 0.890806 9.198521 12.191462 30 6 0 1.224933 8.659409 10.958133 31 6 0 -0.076155 8.946299 14.435032 32 1 0 4.250970 5.616879 0.416935 33 1 0 5.997882 8.817156 2.434972 34 1 0 0.823174 6.473120 4.691303 35 1 0 -0.477198 10.450418 4.580953 36 1 0 3.682818 8.380617 6.688899 37 1 0 0.394928 4.755507 9.325798 38 1 0 0.127329 5.474677 11.443532 39 1 0 -0.477937 6.429136 13.629893 40 1 0 1.103731 10.238258 12.413259 41 1 0 1.703122 9.273183 10.204149 42 1 0 5.311343 8.158874 4.820305 43 1 0 5.575026 6.403493 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119935 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826985 4.935592 4.195358 0.000000 5 H 3.702354 5.077677 4.277503 0.977929 0.000000 6 N 7.608734 7.037366 3.893116 4.848616 4.157635 7 N 5.593466 5.985598 3.882282 2.771392 1.972513 8 N 5.645826 6.187239 2.863690 2.968455 2.550571 9 N 2.567242 5.636967 5.391013 4.192292 5.145748 10 N 9.353929 11.750883 12.365894 11.736434 12.702752 11 C 6.846065 6.514223 4.327171 4.047522 3.203417 12 C 6.913807 6.813436 2.889802 4.275090 3.806547 13 C 4.691550 6.141764 2.743152 2.421475 2.515026 14 C 3.350696 4.912611 2.963378 1.379663 1.912250 15 C 3.670873 3.696830 2.423447 2.479866 2.918335 16 C 3.527473 2.338213 3.594320 2.807937 3.131743 17 C 4.625899 1.340982 3.982215 4.133978 4.350213 18 C 5.554446 2.408150 3.567967 5.049519 5.307781 19 C 5.756308 3.567240 2.347156 4.837312 5.073408 20 C 5.090956 4.064925 1.349790 3.787362 4.029306 21 C 2.868283 4.861280 3.279025 2.400296 3.206631 22 C 1.743979 4.999839 4.701656 2.897952 3.851572 23 C 1.714467 5.955757 7.082470 4.493494 5.400222 24 C 2.543714 6.140670 6.701861 4.926859 5.886728 25 C 3.989450 7.172421 7.768247 6.382401 7.346029 26 C 4.702341 8.075882 9.103386 7.341872 8.292124 27 C 6.078398 9.161661 10.157018 8.677265 9.634456 28 C 6.764905 9.439085 10.052725 9.151895 10.117769 29 C 6.301487 8.690693 8.869589 8.412636 9.369288 30 C 4.984975 7.538091 7.647056 7.027634 7.982916 31 C 8.198683 10.703691 11.318994 10.583015 11.549218 32 H 7.358409 6.777299 5.287407 4.628119 3.692149 33 H 7.414788 7.303657 2.668073 4.959929 4.646369 34 H 2.935184 2.589150 4.468995 2.439330 2.765491 35 H 6.156508 2.686990 4.499865 6.011496 6.322974 36 H 3.746471 5.605615 3.100947 3.329861 4.066978 37 H 2.445411 6.536609 8.110616 5.261906 6.110529 38 H 4.423787 8.104030 9.429100 7.189790 8.107658 39 H 6.777290 9.939420 11.171130 9.469077 10.413662 40 H 7.129229 9.157587 9.021920 9.036378 9.976011 41 H 4.920212 7.096200 6.724249 6.583793 7.511678 42 H 5.276450 6.509778 2.258735 3.356427 3.550295 43 H 4.720333 6.964684 3.799631 2.590053 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251334 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188021 6.619984 6.142708 0.000000 10 N 15.690285 14.234346 13.666882 7.617399 0.000000 11 C 1.354850 1.321013 2.088108 7.819768 15.424136 12 C 1.321338 2.198801 1.341661 7.192430 14.598426 13 C 3.609510 2.431491 1.454543 4.894484 12.337351 14 C 4.487995 2.871646 2.438829 3.775485 11.376921 15 C 4.925931 3.716177 3.271738 3.609198 10.993533 16 C 5.567454 4.213587 4.203585 4.023565 11.138051 17 C 6.151769 5.158400 5.132631 4.816384 11.375275 18 C 6.404272 5.818730 5.492172 5.078672 11.234505 19 C 5.611582 5.280376 4.688480 5.040951 11.465638 20 C 4.705998 4.194280 3.474999 4.543032 11.514177 21 C 5.781612 4.333149 3.758426 2.409430 9.954670 22 C 7.088227 5.394855 5.043147 1.300228 8.874959 23 C 9.193345 7.252294 7.176652 2.307780 7.766712 24 C 9.304812 7.565033 7.249218 1.377644 6.863801 25 C 10.633390 8.977560 8.575960 2.459426 5.388840 26 C 11.809310 10.034620 9.737909 3.740653 4.831592 27 C 13.045132 11.337292 10.973672 4.879270 3.508945 28 C 13.220985 11.686601 11.179082 5.072663 2.596051 29 C 12.191753 10.803100 10.192247 4.226006 3.509945 30 C 10.862976 9.428874 8.851596 2.840317 4.833521 31 C 14.583485 13.095674 12.551860 6.477382 1.157842 32 H 2.150952 2.100883 3.128704 8.576350 16.185374 33 H 2.151938 3.226383 2.129341 7.331523 14.509814 34 H 5.894298 4.218090 4.477550 4.119742 11.225404 35 H 7.448462 6.903202 6.570954 5.474452 10.937397 36 H 6.026703 4.879633 4.034412 2.564794 9.715323 37 H 10.052089 8.029085 8.068970 3.350891 7.730584 38 H 11.846411 9.943401 9.782257 4.094715 5.635357 39 H 13.955864 12.175960 11.877078 5.844907 3.487277 40 H 12.514653 11.283040 10.572266 4.860802 3.489032 41 H 10.086262 8.803278 8.125954 2.466293 5.652424 42 H 3.931497 3.305284 2.069412 4.941659 12.123970 43 H 4.147420 2.789973 2.085687 5.107585 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091863 0.000000 13 C 3.480941 2.538170 0.000000 14 C 4.062563 3.620614 1.516421 0.000000 15 C 4.651665 4.123907 2.679837 1.556812 0.000000 16 C 5.054768 5.058646 3.892840 2.587048 1.483643 17 C 5.768370 5.749543 4.984886 3.820853 2.456185 18 C 6.323586 5.872415 5.296597 4.363463 2.818347 19 C 5.754434 4.920982 4.476760 3.858980 2.417110 20 C 4.815786 3.857214 3.150638 2.663622 1.473780 21 C 5.482138 4.792815 2.596564 1.471410 1.575564 22 C 6.616662 6.176474 3.879161 2.616941 2.673207 23 C 8.507465 8.404659 6.080717 4.784809 4.870155 24 C 8.802694 8.378488 6.030821 4.829510 4.730004 25 C 10.203440 9.648866 7.307351 6.184193 5.974197 26 C 11.285940 10.868872 8.483733 7.328116 7.195642 27 C 12.579613 12.061610 9.688010 8.579705 8.374957 28 C 12.891499 12.166943 9.866471 8.845751 8.518964 29 C 11.965873 11.099454 8.883847 7.933778 7.525720 30 C 10.599856 9.794748 7.556419 6.562994 6.190484 31 C 14.291729 13.506360 11.228315 10.243969 9.882124 32 H 1.080276 3.135950 4.463151 4.879598 5.419912 33 H 3.151396 1.080335 2.874137 4.065694 4.433460 34 H 5.149550 5.491349 4.171491 2.767693 2.225735 35 H 7.391321 6.921427 6.321633 5.349453 3.795244 36 H 5.952339 4.887293 2.759248 2.183888 2.210240 37 H 9.278941 9.327617 7.024229 5.724509 5.841911 38 H 11.210056 10.980673 8.580061 7.379479 7.366650 39 H 13.431728 13.001136 10.602653 9.474142 9.315732 40 H 12.398642 11.382381 9.272041 8.418280 7.928029 41 H 9.924902 8.984258 6.846202 5.938448 5.481064 42 H 4.144445 2.665439 1.087237 2.176437 2.903289 43 H 3.897861 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443702 2.736064 2.361429 1.330511 0.000000 21 C 2.636338 3.729881 4.052080 3.624848 2.650160 22 C 3.092663 4.135029 4.649216 4.579722 3.878137 23 C 4.718207 5.569424 6.307037 6.611258 6.137381 24 C 4.833705 5.573220 6.001715 6.182364 5.779603 25 C 6.094679 6.660973 6.900999 7.105840 6.849912 26 C 7.172731 7.728016 8.082133 8.395415 8.157420 27 C 8.381246 8.833831 9.055053 9.369129 9.222060 28 C 8.656485 9.010145 9.005447 9.230159 9.168026 29 C 7.798056 8.124764 7.972175 8.083622 8.035594 30 C 6.483555 6.908685 6.851763 6.937861 6.793254 31 C 10.024070 10.306652 10.218886 10.447952 10.453133 32 H 5.582340 6.220292 6.902672 6.486643 5.656848 33 H 5.540237 6.146001 6.023052 4.903289 3.887661 34 H 1.082934 2.109716 3.401740 3.833869 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331128 36 H 3.478590 4.385034 4.368163 3.693220 2.727980 37 H 5.536824 6.330140 7.157652 7.569140 7.140512 38 H 7.225902 7.855977 8.393593 8.769926 8.468437 39 H 9.246942 9.701307 9.994766 10.366111 10.219155 40 H 8.292990 8.531457 8.197660 8.227350 8.255099 41 H 5.928180 6.327415 6.119359 6.070661 5.927855 42 H 4.310607 5.248956 5.263814 4.244436 2.945129 43 H 4.673815 5.869443 6.282769 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889196 2.423817 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539775 1.475097 0.000000 26 C 6.097851 4.721801 3.022997 2.507172 1.401102 27 C 7.282930 5.973925 4.406150 3.778420 2.421961 28 C 7.449927 6.306077 5.207909 4.267769 2.792790 29 C 6.488536 5.517925 4.953515 3.764532 2.421822 30 C 5.127000 4.131784 3.772285 2.485396 1.400516 31 C 8.830995 7.726967 6.621927 5.705964 4.230998 32 H 6.309964 7.333525 9.053366 9.471165 10.902318 33 H 5.002876 6.454093 8.788193 8.598615 9.772764 34 H 2.964921 3.067701 4.270524 4.687964 6.036506 35 H 4.858439 5.260376 6.671399 6.278354 6.992231 36 H 1.085505 2.130840 4.485781 3.910161 4.942608 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292712 4.840158 2.723304 2.734312 2.161994 39 H 8.227903 6.868878 5.068888 4.654643 3.406432 40 H 6.951285 6.156305 5.896656 4.634810 3.406416 41 H 4.470457 3.733063 4.038161 2.675449 2.146506 42 H 2.751654 4.143997 6.479117 6.199309 7.343149 43 H 3.081660 4.108573 6.086773 6.124487 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723434 32 H 11.923007 13.244610 13.629709 12.757678 11.381158 33 H 11.050503 12.173461 12.159527 11.018927 9.769862 34 H 6.968392 8.247924 8.695390 7.980274 6.649394 35 H 8.122267 8.979053 8.848466 7.833168 6.839107 36 H 6.261122 7.325519 7.309315 6.224346 4.934094 37 H 2.912917 4.246633 5.282466 5.310207 4.312062 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601378 9.716045 9.741259 8.657711 7.390685 43 H 8.486356 9.700929 9.954378 9.051988 7.739453 31 32 33 34 35 31 C 0.000000 32 H 15.043805 0.000000 33 H 13.450354 4.167247 0.000000 34 H 10.092852 5.545553 6.112539 0.000000 35 H 9.976275 7.940889 7.014232 4.185934 0.000000 36 H 8.628583 6.877396 4.862714 3.975738 5.102278 37 H 6.624872 9.745710 9.765940 4.961062 7.463656 38 H 4.587226 11.773294 11.260094 6.861026 8.498143 39 H 2.673160 14.057190 13.151621 9.032896 9.902222 40 H 2.673734 13.235333 11.204395 8.595556 7.993082 41 H 4.601418 10.754052 8.888928 6.245489 6.144917 42 H 11.049350 5.193822 2.567973 4.796047 6.230222 43 H 11.315222 4.804196 3.524018 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559216 0.000000 38 H 6.610031 2.252467 0.000000 39 H 8.324515 4.699804 2.461202 0.000000 40 H 6.547581 6.332091 4.958370 4.300149 0.000000 41 H 4.131930 4.784587 4.295095 4.957958 2.484111 42 H 2.488556 7.486890 8.828706 10.682537 8.926410 43 H 3.233016 6.967302 8.513400 10.567620 9.493996 41 42 43 41 H 0.000000 42 H 6.576224 0.000000 43 H 7.116766 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266051 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3961214155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000005 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000001055 0.000000045 -0.000000637 2 9 -0.000000427 0.000000189 0.000000313 3 9 -0.000000754 0.000001471 0.000000469 4 8 -0.000000020 0.000000861 -0.000000043 5 1 0.000000320 0.000001141 -0.000001470 6 7 -0.000000851 0.000002057 0.000000232 7 7 -0.000000348 0.000002395 -0.000000886 8 7 0.000000100 0.000001752 -0.000000124 9 7 0.000000281 -0.000000653 -0.000000036 10 7 0.000000373 -0.000003570 0.000000683 11 6 -0.000000062 0.000002178 -0.000001454 12 6 -0.000000583 0.000003108 0.000000046 13 6 0.000000148 0.000001366 -0.000000243 14 6 0.000000278 0.000001755 -0.000000474 15 6 -0.000000818 0.000000033 -0.000000149 16 6 -0.000000029 0.000000391 0.000000126 17 6 -0.000000437 0.000000739 0.000000635 18 6 -0.000000916 0.000000019 0.000000841 19 6 -0.000001073 0.000000532 0.000001015 20 6 -0.000000247 0.000001354 0.000000528 21 6 -0.000000174 0.000000299 0.000000232 22 6 0.000000101 -0.000000037 -0.000000606 23 6 0.000000232 -0.000000917 -0.000000362 24 6 0.000000563 -0.000001102 -0.000000249 25 6 0.000000343 -0.000001687 0.000000096 26 6 0.000000681 -0.000001937 0.000000121 27 6 0.000000765 -0.000002624 -0.000000351 28 6 0.000000351 -0.000002467 0.000000557 29 6 0.000000078 -0.000002260 0.000000550 30 6 0.000000064 -0.000001271 0.000000503 31 6 0.000000395 -0.000002820 0.000000659 32 1 -0.000000088 0.000002613 -0.000000882 33 1 -0.000000671 0.000002507 -0.000000038 34 1 0.000000080 0.000000362 -0.000000155 35 1 -0.000000944 0.000000240 0.000001190 36 1 -0.000000128 0.000000455 -0.000000007 37 1 0.000000850 -0.000001295 -0.000000748 38 1 0.000000970 -0.000002088 -0.000000544 39 1 0.000000904 -0.000002916 -0.000000100 40 1 -0.000000119 -0.000001998 0.000000959 41 1 -0.000000087 -0.000001171 0.000000627 42 1 -0.000000269 0.000001433 -0.000000164 43 1 0.000000113 0.000001517 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000691 RMS 0.000000143 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 22 DE= -5.32D-11 DEPred=-4.53D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.08D-05 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 --- 0.00221 0.00264 0.00804 0.01005 0.01121 Eigenvalues --- 0.01306 0.01491 0.01518 0.01694 0.01783 Eigenvalues --- 0.01790 0.01875 0.01894 0.02004 0.02091 Eigenvalues --- 0.02099 0.02146 0.02151 0.02182 0.02184 Eigenvalues --- 0.02206 0.02212 0.02219 0.02266 0.02339 Eigenvalues --- 0.02414 0.02482 0.02500 0.02556 0.02588 Eigenvalues --- 0.02636 0.02912 0.03342 0.04466 0.05154 Eigenvalues --- 0.05837 0.06008 0.06631 0.06833 0.07037 Eigenvalues --- 0.08407 0.08463 0.09131 0.10432 0.12645 Eigenvalues --- 0.12932 0.14632 0.15759 0.15848 0.15941 Eigenvalues --- 0.15995 0.16000 0.16003 0.16008 0.16081 Eigenvalues --- 0.16272 0.16802 0.17750 0.20214 0.21024 Eigenvalues --- 0.22004 0.22322 0.22677 0.22902 0.23670 Eigenvalues --- 0.23785 0.24068 0.24397 0.24610 0.24995 Eigenvalues --- 0.25087 0.25309 0.26033 0.26721 0.27869 Eigenvalues --- 0.29696 0.29912 0.30964 0.31341 0.32728 Eigenvalues --- 0.33308 0.33876 0.34287 0.34558 0.34952 Eigenvalues --- 0.35007 0.35121 0.35230 0.35306 0.35377 Eigenvalues --- 0.35432 0.35445 0.35618 0.35651 0.35909 Eigenvalues --- 0.35957 0.36030 0.37508 0.39919 0.41926 Eigenvalues --- 0.42486 0.43340 0.44979 0.45755 0.46289 Eigenvalues --- 0.46518 0.47676 0.48215 0.48942 0.49471 Eigenvalues --- 0.50753 0.50882 0.51847 0.52283 0.53924 Eigenvalues --- 0.55252 0.56121 0.57379 0.58611 0.61221 Eigenvalues --- 0.64448 0.67934 1.29625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.48003718D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20523899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 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2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A16 1.88739 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00000 0.00000 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3.13718 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.238165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602495 5.320579 7.275792 2 9 0 -1.119158 7.952010 3.828793 3 9 0 3.884842 9.618828 3.853069 4 8 0 3.103396 5.632190 4.900497 5 1 0 3.261723 5.388480 3.966749 6 7 0 5.284399 7.423985 0.958194 7 7 0 4.383098 6.024214 2.473713 8 7 0 4.961327 7.076824 3.091396 9 7 0 2.044154 7.546162 8.476810 10 7 0 -0.357421 9.391265 15.466288 11 6 0 4.599636 6.279315 1.195781 12 6 0 5.489939 7.900241 2.173459 13 6 0 4.931845 7.178749 4.542064 14 6 0 3.527089 6.935601 5.058857 15 6 0 2.413288 8.014039 4.917155 16 6 0 1.054574 7.524838 4.576896 17 6 0 0.110742 8.382429 4.145522 18 6 0 0.345721 9.813685 4.261780 19 6 0 1.634865 10.188156 4.203231 20 6 0 2.660055 9.353689 4.354597 21 6 0 3.056708 7.588230 6.290873 22 6 0 2.273420 6.928340 7.355951 23 6 0 0.972440 5.537701 8.855440 24 6 0 1.307096 6.770671 9.344717 25 6 0 0.949171 7.317501 10.667131 26 6 0 0.335696 6.520340 11.642461 27 6 0 -0.004043 7.049162 12.877395 28 6 0 0.273129 8.393231 13.154186 29 6 0 0.890805 9.198521 12.191460 30 6 0 1.224931 8.659410 10.958131 31 6 0 -0.076154 8.946297 14.435031 32 1 0 4.250977 5.616868 0.416937 33 1 0 5.997880 8.817156 2.434967 34 1 0 0.823176 6.473119 4.691304 35 1 0 -0.477199 10.450417 4.580971 36 1 0 3.682820 8.380619 6.688898 37 1 0 0.394918 4.755513 9.325790 38 1 0 0.127332 5.474676 11.443529 39 1 0 -0.477935 6.429134 13.629891 40 1 0 1.103729 10.238257 12.413258 41 1 0 1.703120 9.273185 10.204147 42 1 0 5.311345 8.158876 4.820302 43 1 0 5.575028 6.403496 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826983 4.935592 4.195360 0.000000 5 H 3.702352 5.077680 4.277505 0.977930 0.000000 6 N 7.608730 7.037378 3.893122 4.848613 4.157632 7 N 5.593462 5.985604 3.882284 2.771389 1.972510 8 N 5.645823 6.187245 2.863695 2.968454 2.550569 9 N 2.567242 5.636960 5.391016 4.192290 5.145747 10 N 9.353929 11.750871 12.365898 11.736432 12.702751 11 C 6.846062 6.514235 4.327177 4.047521 3.203415 12 C 6.913804 6.813440 2.889804 4.275088 3.806545 13 C 4.691549 6.141768 2.743157 2.421475 2.515027 14 C 3.350695 4.912611 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918334 16 C 3.527466 2.338213 3.594320 2.807936 3.131743 17 C 4.625889 1.340982 3.982215 4.133978 4.350215 18 C 5.554436 2.408149 3.567967 5.049518 5.307782 19 C 5.756300 3.567239 2.347156 4.837312 5.073409 20 C 5.090952 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861278 3.279028 2.400295 3.206631 22 C 1.743979 4.999833 4.701658 2.897951 3.851571 23 C 1.714467 5.955740 7.082471 4.493493 5.400220 24 C 2.543714 6.140658 6.701863 4.926857 5.886727 25 C 3.989450 7.172408 7.768250 6.382399 7.346028 26 C 4.702340 8.075870 9.103389 7.341870 8.292122 27 C 6.078398 9.161649 10.157021 8.677263 9.634454 28 C 6.764904 9.439073 10.052728 9.151893 10.117768 29 C 6.301487 8.690681 8.869593 8.412635 9.369287 30 C 4.984975 7.538078 7.647060 7.027633 7.982915 31 C 8.198682 10.703679 11.318997 10.583014 11.549217 32 H 7.358406 6.777315 5.287414 4.628119 3.692147 33 H 7.414786 7.303660 2.668075 4.959928 4.646368 34 H 2.935178 2.589151 4.468995 2.439329 2.765489 35 H 6.156495 2.686991 4.499865 6.011494 6.322975 36 H 3.746471 5.605612 3.100951 3.329860 4.066979 37 H 2.445411 6.536589 8.110616 5.261905 6.110527 38 H 4.423786 8.104018 9.429102 7.189787 8.107655 39 H 6.777290 9.939408 11.171133 9.469074 10.413660 40 H 7.129228 9.157576 9.021925 9.036377 9.976011 41 H 4.920212 7.096189 6.724253 6.583792 7.511678 42 H 5.276451 6.509781 2.258741 3.356428 3.550295 43 H 4.720333 6.964687 3.799637 2.590053 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619982 6.142708 0.000000 10 N 15.690287 14.234344 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198801 1.341661 7.192430 14.598427 13 C 3.609509 2.431491 1.454543 4.894484 12.337351 14 C 4.487994 2.871645 2.438829 3.775485 11.376921 15 C 4.925933 3.716176 3.271738 3.609198 10.993534 16 C 5.567459 4.213588 4.203588 4.023562 11.138049 17 C 6.151780 5.158405 5.132636 4.816377 11.375266 18 C 6.404286 5.818736 5.492179 5.078663 11.234493 19 C 5.611595 5.280381 4.688487 5.040945 11.465630 20 C 4.706006 4.194283 3.475003 4.543031 11.514176 21 C 5.781613 4.333148 3.758426 2.409430 9.954670 22 C 7.088226 5.394852 5.043146 1.300228 8.874959 23 C 9.193343 7.252291 7.176651 2.307780 7.766711 24 C 9.304812 7.565030 7.249218 1.377644 6.863801 25 C 10.633390 8.977557 8.575959 2.459426 5.388839 26 C 11.809309 10.034617 9.737908 3.740653 4.831591 27 C 13.045132 11.337289 10.973670 4.879269 3.508944 28 C 13.220987 11.686599 11.179082 5.072662 2.596050 29 C 12.191756 10.803099 10.192248 4.226006 3.509945 30 C 10.862978 9.428872 8.851597 2.840317 4.833521 31 C 14.583487 13.095672 12.551860 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576351 16.185375 33 H 2.151938 3.226383 2.129342 7.331524 14.509817 34 H 5.894299 4.218088 4.477550 4.119741 11.225403 35 H 7.448477 6.903209 6.570961 5.474439 10.937380 36 H 6.026705 4.879633 4.034412 2.564795 9.715324 37 H 10.052086 8.029081 8.068969 3.350892 7.730584 38 H 11.846408 9.943396 9.782255 4.094714 5.635357 39 H 13.955863 12.175956 11.877077 5.844906 3.487277 40 H 12.514656 11.283040 10.572268 4.860802 3.489032 41 H 10.086265 8.803278 8.125955 2.466294 5.652424 42 H 3.931496 3.305284 2.069411 4.941661 12.123973 43 H 4.147419 2.789974 2.085687 5.107584 12.423504 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620612 1.516422 0.000000 15 C 4.651668 4.123906 2.679837 1.556811 0.000000 16 C 5.054774 5.058646 3.892842 2.587048 1.483643 17 C 5.768381 5.749547 4.984889 3.820853 2.456185 18 C 6.323600 5.872421 5.296600 4.363462 2.818347 19 C 5.754447 4.920988 4.476763 3.858979 2.417109 20 C 4.815794 3.857217 3.150641 2.663622 1.473780 21 C 5.482139 4.792814 2.596564 1.471410 1.575564 22 C 6.616662 6.176472 3.879160 2.616941 2.673206 23 C 8.507463 8.404657 6.080719 4.784809 4.870152 24 C 8.802693 8.378487 6.030821 4.829510 4.730003 25 C 10.203440 9.648866 7.307351 6.184193 5.974196 26 C 11.285938 10.868871 8.483733 7.328115 7.195642 27 C 12.579612 12.061610 9.688009 8.579704 8.374956 28 C 12.891500 12.166944 9.866471 8.845751 8.518964 29 C 11.965875 11.099456 8.883847 7.933778 7.525720 30 C 10.599857 9.794749 7.556420 6.562994 6.190484 31 C 14.291730 13.506361 11.228315 10.243969 9.882124 32 H 1.080276 3.135951 4.463152 4.879599 5.419916 33 H 3.151397 1.080335 2.874138 4.065693 4.433459 34 H 5.149552 5.491347 4.171491 2.767694 2.225735 35 H 7.391336 6.921434 6.321635 5.349452 3.795244 36 H 5.952341 4.887293 2.759248 2.183888 2.210241 37 H 9.278938 9.327615 7.024231 5.724509 5.841907 38 H 11.210053 10.980670 8.580060 7.379477 7.366648 39 H 13.431726 13.001135 10.602652 9.474141 9.315732 40 H 12.398645 11.382383 9.272042 8.418280 7.928030 41 H 9.924904 8.984260 6.846204 5.938449 5.481065 42 H 4.144446 2.665439 1.087237 2.176438 2.903290 43 H 3.897862 3.170904 1.093514 2.117905 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636337 3.729879 4.052076 3.624844 2.650159 22 C 3.092659 4.135022 4.649208 4.579715 3.878135 23 C 4.718198 5.569410 6.307022 6.611246 6.137377 24 C 4.833699 5.573209 6.001702 6.182354 5.779600 25 C 6.094674 6.660962 6.900986 7.105830 6.849910 26 C 7.172726 7.728006 8.082120 8.395406 8.157418 27 C 8.381242 8.833821 9.055040 9.369120 9.222058 28 C 8.656481 9.010135 9.005434 9.230150 9.168024 29 C 7.798052 8.124754 7.972162 8.083613 8.035592 30 C 6.483551 6.908675 6.851750 6.937851 6.793251 31 C 10.024066 10.306642 10.218873 10.447943 10.453131 32 H 5.582348 6.220307 6.902689 6.486659 5.656857 33 H 5.540237 6.146005 6.023057 4.903295 3.887664 34 H 1.082934 2.109716 3.401740 3.833869 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385032 4.368158 3.693216 2.727979 37 H 5.536814 6.330124 7.157635 7.569128 7.140507 38 H 7.225897 7.855966 8.393581 8.769917 8.468434 39 H 9.246938 9.701297 9.994753 10.366102 10.219152 40 H 8.292987 8.531448 8.197648 8.227342 8.255097 41 H 5.928177 6.327405 6.119346 6.070652 5.927853 42 H 4.310609 5.248959 5.263817 4.244438 2.945132 43 H 4.673816 5.869445 6.282771 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097851 4.721801 3.022997 2.507172 1.401102 27 C 7.282929 5.973925 4.406150 3.778420 2.421960 28 C 7.449927 6.306077 5.207909 4.267768 2.792790 29 C 6.488536 5.517925 4.953514 3.764532 2.421822 30 C 5.127000 4.131784 3.772285 2.485396 1.400516 31 C 8.830995 7.726967 6.621926 5.705964 4.230997 32 H 6.309966 7.333526 9.053364 9.471164 10.902318 33 H 5.002876 6.454093 8.788194 8.598617 9.772766 34 H 2.964921 3.067699 4.270517 4.687960 6.036503 35 H 4.858434 5.260366 6.671380 6.278337 6.992212 36 H 1.085505 2.130841 4.485783 3.910163 4.942610 37 H 4.931545 3.482846 1.080083 2.212079 2.944516 38 H 6.292711 4.840158 2.723304 2.734311 2.161994 39 H 8.227903 6.868878 5.068888 4.654643 3.406432 40 H 6.951286 6.156305 5.896655 4.634810 3.406416 41 H 4.470457 3.733063 4.038161 2.675450 2.146506 42 H 2.751655 4.143999 6.479120 6.199311 7.343152 43 H 3.081659 4.108572 6.086775 6.124487 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923006 13.244609 13.629710 12.757680 11.381160 33 H 11.050504 12.173463 12.159530 11.018930 9.769865 34 H 6.968389 8.247921 8.695388 7.980272 6.649391 35 H 8.122249 8.979035 8.848448 7.833149 6.839088 36 H 6.261123 7.325519 7.309316 6.224348 4.934096 37 H 2.912917 4.246633 5.282466 5.310206 4.312062 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601380 9.716047 9.741262 8.657714 7.390688 43 H 8.486354 9.700927 9.954376 9.051987 7.739453 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092850 5.545556 6.112538 0.000000 35 H 9.976258 7.940908 7.014237 4.185934 0.000000 36 H 8.628584 6.877399 4.862715 3.975739 5.102272 37 H 6.624871 9.745706 9.765940 4.961053 7.463634 38 H 4.587226 11.773291 11.260093 6.861023 8.498127 39 H 2.673160 14.057188 13.151622 9.032894 9.902205 40 H 2.673734 13.235337 11.204399 8.595555 7.993064 41 H 4.601418 10.754056 8.888931 6.245487 6.144899 42 H 11.049353 5.193823 2.567973 4.796048 6.230224 43 H 11.315220 4.804196 3.524021 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610032 2.252468 0.000000 39 H 8.324516 4.699804 2.461202 0.000000 40 H 6.547582 6.332090 4.958370 4.300149 0.000000 41 H 4.131932 4.784586 4.295095 4.957958 2.484111 42 H 2.488557 7.486893 8.828707 10.682539 8.926413 43 H 3.233015 6.967305 8.513397 10.567618 9.493995 41 42 43 41 H 0.000000 42 H 6.576228 0.000000 43 H 7.116766 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3963918128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 3151 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000727 -0.000000097 -0.000000749 2 9 -0.000000404 0.000000169 0.000000365 3 9 -0.000000638 0.000001340 0.000000566 4 8 0.000000201 0.000000765 -0.000000478 5 1 0.000000280 0.000001279 -0.000001008 6 7 -0.000000995 0.000002684 -0.000000278 7 7 0.000000469 0.000001783 -0.000000684 8 7 -0.000000721 0.000002035 -0.000000487 9 7 0.000000155 -0.000000588 -0.000000045 10 7 0.000000346 -0.000003441 0.000000776 11 6 -0.000000299 0.000002648 -0.000000864 12 6 0.000000125 0.000002305 -0.000000057 13 6 -0.000000256 0.000001500 -0.000000414 14 6 0.000000179 0.000001385 -0.000000276 15 6 -0.000000558 0.000000440 0.000000034 16 6 -0.000000113 0.000000420 0.000000090 17 6 -0.000000358 0.000000638 0.000000465 18 6 -0.000000850 0.000000267 0.000000973 19 6 -0.000001093 0.000000636 0.000000952 20 6 -0.000000566 0.000001055 0.000000433 21 6 -0.000000064 0.000000279 0.000000125 22 6 0.000000188 -0.000000100 -0.000000368 23 6 0.000000610 -0.000001020 -0.000000340 24 6 0.000000464 -0.000000957 -0.000000242 25 6 0.000000388 -0.000001627 0.000000060 26 6 0.000000693 -0.000002019 -0.000000067 27 6 0.000000701 -0.000002694 -0.000000145 28 6 0.000000388 -0.000002479 0.000000462 29 6 0.000000132 -0.000002042 0.000000528 30 6 0.000000095 -0.000001412 0.000000462 31 6 0.000000348 -0.000002963 0.000000730 32 1 -0.000000144 0.000002656 -0.000000821 33 1 -0.000000669 0.000002461 0.000000015 34 1 0.000000082 0.000000434 -0.000000224 35 1 -0.000000898 0.000000131 0.000001116 36 1 -0.000000222 0.000000445 0.000000028 37 1 0.000000919 -0.000001271 -0.000000752 38 1 0.000000978 -0.000001999 -0.000000507 39 1 0.000000902 -0.000002884 -0.000000108 40 1 -0.000000153 -0.000002034 0.000000962 41 1 -0.000000129 -0.000001190 0.000000632 42 1 -0.000000315 0.000001516 -0.000000131 43 1 0.000000075 0.000001547 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000080 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 23 DE= 3.64D-12 DEPred=-1.24D-11 R=-2.94D-01 Trust test=-2.94D-01 RLast= 3.02D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00290 0.00746 0.01001 0.01120 Eigenvalues --- 0.01300 0.01494 0.01519 0.01681 0.01787 Eigenvalues --- 0.01791 0.01872 0.01896 0.02007 0.02090 Eigenvalues --- 0.02098 0.02145 0.02150 0.02181 0.02183 Eigenvalues --- 0.02200 0.02207 0.02215 0.02247 0.02365 Eigenvalues --- 0.02415 0.02479 0.02506 0.02551 0.02602 Eigenvalues --- 0.02836 0.02907 0.03331 0.04394 0.05125 Eigenvalues --- 0.05845 0.06032 0.06635 0.06767 0.07080 Eigenvalues --- 0.08392 0.08443 0.09131 0.10415 0.12576 Eigenvalues --- 0.12966 0.14572 0.15758 0.15854 0.15942 Eigenvalues --- 0.15997 0.16000 0.16006 0.16009 0.16086 Eigenvalues --- 0.16263 0.16832 0.17734 0.20237 0.21044 Eigenvalues --- 0.21994 0.22321 0.22670 0.22887 0.23682 Eigenvalues --- 0.23787 0.24042 0.24398 0.24614 0.25002 Eigenvalues --- 0.25057 0.25367 0.26033 0.26952 0.27895 Eigenvalues --- 0.29466 0.29721 0.30891 0.31199 0.32570 Eigenvalues --- 0.33009 0.33451 0.34232 0.34558 0.34922 Eigenvalues --- 0.34976 0.35134 0.35226 0.35304 0.35375 Eigenvalues --- 0.35424 0.35444 0.35587 0.35669 0.35922 Eigenvalues --- 0.35974 0.36024 0.37393 0.39948 0.41932 Eigenvalues --- 0.42491 0.43721 0.44844 0.45754 0.46431 Eigenvalues --- 0.46524 0.47650 0.48193 0.49018 0.49645 Eigenvalues --- 0.50652 0.50804 0.51734 0.52439 0.53843 Eigenvalues --- 0.55076 0.56382 0.57420 0.58657 0.61543 Eigenvalues --- 0.64523 0.66698 1.29633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.08856649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09607577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97738 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55307 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94498 0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A30 2.10609 -0.00000 0.00000 -0.00000 -0.00000 2.10609 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 -0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01040 A38 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 -0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 0.00000 0.00000 -0.00001 -0.00001 2.16456 A41 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A43 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A44 2.18329 0.00000 0.00000 0.00000 0.00000 2.18329 A45 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 A46 2.13256 0.00000 0.00000 -0.00000 -0.00000 2.13255 A47 1.93688 -0.00000 0.00000 -0.00000 -0.00000 1.93688 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99307 -0.00000 0.00000 0.00000 0.00000 1.99307 A50 2.19261 -0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A52 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 0.00000 0.00000 0.00000 0.00000 2.24943 A55 1.99642 0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 0.00000 0.00000 -0.00000 -0.00000 2.07822 A57 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A62 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A63 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 -0.00000 0.00000 0.00000 0.00000 2.08754 A65 2.10310 0.00000 0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 -0.00000 0.00000 -0.00000 -0.00000 0.00971 D2 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D3 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 -0.00000 0.00000 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1.21244 D23 2.29150 0.00000 0.00000 -0.00000 -0.00000 2.29150 D24 0.14003 0.00000 0.00000 -0.00000 -0.00000 0.14003 D25 -1.93742 0.00000 0.00000 -0.00000 -0.00000 -1.93742 D26 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D27 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13565 D28 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D29 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D30 1.19944 0.00000 0.00000 0.00001 0.00001 1.19945 D31 -1.30716 0.00000 0.00000 0.00001 0.00001 -1.30714 D32 -2.61052 0.00000 0.00000 0.00001 0.00001 -2.61051 D33 -2.97593 -0.00000 0.00000 0.00001 0.00001 -2.97592 D34 0.80065 0.00000 0.00000 0.00001 0.00001 0.80067 D35 -0.50270 -0.00000 0.00000 0.00001 0.00001 -0.50269 D36 -0.87285 -0.00000 0.00000 0.00001 0.00001 -0.87284 D37 2.90374 0.00000 0.00000 0.00001 0.00001 2.90375 D38 1.60038 0.00000 0.00000 0.00001 0.00001 1.60039 D39 -0.04246 -0.00000 0.00000 -0.00000 -0.00000 -0.04247 D40 -2.56167 -0.00000 0.00000 -0.00000 -0.00000 -2.56167 D41 2.45405 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1.18586 D78 -1.96862 0.00000 0.00000 0.00001 0.00001 -1.96860 D79 -2.74630 0.00000 0.00000 0.00001 0.00001 -2.74629 D80 0.38243 0.00000 0.00000 0.00001 0.00001 0.38244 D81 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01291 0.00000 0.00000 0.00001 0.00001 -3.01290 D86 0.12951 0.00000 0.00000 0.00001 0.00001 0.12952 D87 0.13702 0.00000 0.00000 0.00001 0.00001 0.13703 D88 -3.00375 0.00000 0.00000 0.00001 0.00001 -3.00374 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01754 0.00000 0.00000 0.00000 0.00000 0.01754 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12487 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D94 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.938771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602517 5.320566 7.275804 2 9 0 -1.119138 7.952014 3.828780 3 9 0 3.884870 9.618825 3.853107 4 8 0 3.103398 5.632185 4.900500 5 1 0 3.261716 5.388479 3.966750 6 7 0 5.284355 7.424008 0.958189 7 7 0 4.383074 6.024222 2.473706 8 7 0 4.961316 7.076824 3.091392 9 7 0 2.044161 7.546157 8.476815 10 7 0 -0.357454 9.391280 15.466274 11 6 0 4.599589 6.279340 1.195773 12 6 0 5.489924 7.900245 2.173456 13 6 0 4.931850 7.178736 4.542061 14 6 0 3.527097 6.935593 5.058863 15 6 0 2.413299 8.014036 4.917165 16 6 0 1.054585 7.524840 4.576902 17 6 0 0.110761 8.382431 4.145515 18 6 0 0.345743 9.813686 4.261768 19 6 0 1.634889 10.188157 4.203229 20 6 0 2.660073 9.353686 4.354610 21 6 0 3.056721 7.588221 6.290881 22 6 0 2.273433 6.928331 7.355959 23 6 0 0.972460 5.537690 8.855451 24 6 0 1.307106 6.770665 9.344723 25 6 0 0.949174 7.317499 10.667133 26 6 0 0.335709 6.520336 11.642468 27 6 0 -0.004038 7.049161 12.877399 28 6 0 0.273114 8.393237 13.154181 29 6 0 0.890780 9.198528 12.191449 30 6 0 1.224915 8.659413 10.958125 31 6 0 -0.076179 8.946307 14.435021 32 1 0 4.250912 5.616905 0.416927 33 1 0 5.997874 8.817155 2.434966 34 1 0 0.823182 6.473122 4.691315 35 1 0 -0.477179 10.450422 4.580945 36 1 0 3.682835 8.380610 6.688904 37 1 0 0.394941 4.755500 9.325803 38 1 0 0.127360 5.474667 11.443543 39 1 0 -0.477923 6.429132 13.629898 40 1 0 1.103690 10.238269 12.413240 41 1 0 1.703096 9.273189 10.204137 42 1 0 5.311362 8.158856 4.820304 43 1 0 5.575031 6.403472 4.967569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119951 0.000000 3 F 5.949707 5.274368 0.000000 4 O 2.826980 4.935586 4.195358 0.000000 5 H 3.702349 5.077660 4.277507 0.977930 0.000000 6 N 7.608722 7.037315 3.893113 4.848610 4.157630 7 N 5.593458 5.985562 3.882283 2.771388 1.972509 8 N 5.645819 6.187215 2.863689 2.968453 2.550569 9 N 2.567242 5.636969 5.390996 4.192290 5.145746 10 N 9.353929 11.750869 12.365870 11.736433 12.702750 11 C 6.846054 6.514170 4.327171 4.047517 3.203412 12 C 6.913800 6.813404 2.889799 4.275087 3.806545 13 C 4.691546 6.141758 2.743147 2.421474 2.515025 14 C 3.350694 4.912608 2.963373 1.379664 1.912250 15 C 3.670875 3.696829 2.423446 2.479864 2.918330 16 C 3.527481 2.338213 3.594324 2.807933 3.131732 17 C 4.625912 1.340982 3.982220 4.133973 4.350198 18 C 5.554459 2.408149 3.567968 5.049514 5.307767 19 C 5.756319 3.567242 2.347156 4.837312 5.073401 20 C 5.090958 4.064926 1.349790 3.787361 4.029302 21 C 2.868281 4.861285 3.279013 2.400294 3.206630 22 C 1.743979 4.999846 4.701644 2.897950 3.851569 23 C 1.714468 5.955767 7.082460 4.493491 5.400218 24 C 2.543714 6.140674 6.701846 4.926857 5.886725 25 C 3.989450 7.172420 7.768228 6.382399 7.346026 26 C 4.702341 8.075891 9.103369 7.341869 8.292121 27 C 6.078398 9.161665 10.156999 8.677263 9.634453 28 C 6.764904 9.439076 10.052702 9.151893 10.117766 29 C 6.301486 8.690674 8.869565 8.412635 9.369285 30 C 4.984974 7.538074 7.647033 7.027633 7.982913 31 C 8.198683 10.703679 11.318970 10.583014 11.549215 32 H 7.358396 6.777235 5.287408 4.628115 3.692144 33 H 7.414782 7.303633 2.668067 4.959927 4.646369 34 H 2.935188 2.589150 4.469001 2.439327 2.765482 35 H 6.156527 2.686989 4.499864 6.011494 6.322961 36 H 3.746470 5.605618 3.100926 3.329861 4.066978 37 H 2.445411 6.536621 8.110607 5.261903 6.110525 38 H 4.423787 8.104051 9.429086 7.189786 8.107654 39 H 6.777290 9.939429 11.171112 9.469075 10.413659 40 H 7.129227 9.157559 9.021893 9.036377 9.976008 41 H 4.920211 7.096174 6.724224 6.583792 7.511675 42 H 5.276448 6.509781 2.258729 3.356427 3.550295 43 H 4.720328 6.964677 3.799627 2.590048 2.717219 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188010 6.619978 6.142707 0.000000 10 N 15.690273 14.234342 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819757 15.424125 12 C 1.321338 2.198802 1.341661 7.192426 14.598424 13 C 3.609509 2.431491 1.454543 4.894490 12.337362 14 C 4.487987 2.871642 2.438826 3.775485 11.376921 15 C 4.925909 3.716163 3.271728 3.609194 10.993524 16 C 5.567423 4.213565 4.203571 4.023560 11.138037 17 C 6.151723 5.158368 5.132609 4.816384 11.375261 18 C 6.404224 5.818698 5.492150 5.078674 11.234494 19 C 5.611543 5.280353 4.688465 5.040953 11.465627 20 C 4.705974 4.194266 3.474988 4.543025 11.514163 21 C 5.781602 4.333143 3.758423 2.409430 9.954669 22 C 7.088216 5.394848 5.043143 1.300228 8.874958 23 C 9.193333 7.252287 7.176648 2.307780 7.766711 24 C 9.304801 7.565027 7.249216 1.377644 6.863801 25 C 10.633378 8.977554 8.575959 2.459426 5.388840 26 C 11.809299 10.034615 9.737907 3.740652 4.831592 27 C 13.045120 11.337287 10.973670 4.879269 3.508945 28 C 13.220974 11.686596 11.179083 5.072662 2.596051 29 C 12.191741 10.803095 10.192249 4.226006 3.509945 30 C 10.862964 9.428868 8.851597 2.840318 4.833521 31 C 14.583474 13.095669 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576337 16.185356 33 H 2.151938 3.226384 2.129342 7.331522 14.509817 34 H 5.894274 4.218072 4.477539 4.119733 11.225385 35 H 7.448410 6.903171 6.570933 5.474460 10.937390 36 H 6.026694 4.879630 4.034410 2.564798 9.715328 37 H 10.052078 8.029078 8.068966 3.350892 7.730584 38 H 11.846400 9.943395 9.782253 4.094713 5.635358 39 H 13.955853 12.175954 11.877076 5.844905 3.487278 40 H 12.514640 11.283036 10.572269 4.860803 3.489032 41 H 10.086250 8.803274 8.125956 2.466294 5.652424 42 H 3.931496 3.305284 2.069412 4.941667 12.123985 43 H 4.147423 2.789972 2.085687 5.107600 12.423533 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538170 0.000000 14 C 4.062557 3.620609 1.516421 0.000000 15 C 4.651644 4.123894 2.679838 1.556812 0.000000 16 C 5.054736 5.058627 3.892838 2.587047 1.483642 17 C 5.768323 5.749515 4.984881 3.820851 2.456184 18 C 6.323538 5.872384 5.296594 4.363461 2.818346 19 C 5.754398 4.920957 4.476760 3.858981 2.417112 20 C 4.815764 3.857198 3.150638 2.663621 1.473780 21 C 5.482129 4.792809 2.596567 1.471410 1.575565 22 C 6.616651 6.176468 3.879163 2.616940 2.673206 23 C 8.507454 8.404653 6.080719 4.784808 4.870154 24 C 8.802683 8.378483 6.030826 4.829510 4.730001 25 C 10.203429 9.648863 7.307358 6.184193 5.974192 26 C 11.285929 10.868867 8.483737 7.328114 7.195639 27 C 12.579602 12.061606 9.688015 8.579704 8.374952 28 C 12.891487 12.166941 9.866481 8.845751 8.518956 29 C 11.965861 11.099453 8.883859 7.933778 7.525710 30 C 10.599843 9.794745 7.556431 6.562994 6.190474 31 C 14.291717 13.506358 11.228326 10.243969 9.882116 32 H 1.080276 3.135951 4.463151 4.879591 5.419889 33 H 3.151398 1.080335 2.874138 4.065691 4.433451 34 H 5.149525 5.491336 4.171489 2.767693 2.225734 35 H 7.391271 6.921396 6.321633 5.349454 3.795245 36 H 5.952332 4.887288 2.759253 2.183887 2.210239 37 H 9.278930 9.327611 7.024230 5.724508 5.841910 38 H 11.210046 10.980667 8.580061 7.379476 7.366650 39 H 13.431717 13.001132 10.602657 9.474141 9.315729 40 H 12.398629 11.382380 9.272056 8.418280 7.928016 41 H 9.924889 8.984257 6.846217 5.938449 5.481052 42 H 4.144445 2.665439 1.087237 2.176438 2.903296 43 H 3.897863 3.170905 1.093514 2.117904 3.548662 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751299 2.363672 1.343708 0.000000 20 C 2.443703 2.736065 2.361428 1.330512 0.000000 21 C 2.636340 3.729886 4.052085 3.624854 2.650159 22 C 3.092663 4.135034 4.649223 4.579728 3.878135 23 C 4.718208 5.569432 6.307046 6.611265 6.137380 24 C 4.833701 5.573222 6.001719 6.182367 5.779597 25 C 6.094671 6.660970 6.900999 7.105839 6.849904 26 C 7.172728 7.728021 8.082140 8.395419 8.157415 27 C 8.381241 8.833831 9.055056 9.369130 9.222052 28 C 8.656472 9.010135 9.005440 9.230152 9.168014 29 C 7.798038 8.124746 7.972160 8.083608 8.035578 30 C 6.483538 6.908669 6.851750 6.937849 6.793239 31 C 10.024056 10.306640 10.218876 10.447942 10.453119 32 H 5.582303 6.220238 6.902617 6.486602 5.656823 33 H 5.540223 6.145980 6.023028 4.903269 3.887649 34 H 1.082934 2.109717 3.401739 3.833873 3.432956 35 H 3.302325 2.193595 1.088351 2.161546 3.331127 36 H 3.478590 4.385037 4.368166 3.693222 2.727975 37 H 5.536825 6.330148 7.157662 7.569148 7.140511 38 H 7.225906 7.855991 8.393609 8.769936 8.468435 39 H 9.246940 9.701312 9.994773 10.366115 10.219149 40 H 8.292967 8.531432 8.197637 8.227330 8.255079 41 H 5.928158 6.327391 6.119337 6.070643 5.927836 42 H 4.310612 5.248960 5.263820 4.244444 2.945136 43 H 4.673811 5.869438 6.282767 5.516591 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539774 1.475097 0.000000 26 C 6.097850 4.721801 3.022997 2.507172 1.401102 27 C 7.282928 5.973925 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207909 4.267768 2.792790 29 C 6.488536 5.517925 4.953513 3.764532 2.421822 30 C 5.127000 4.131784 3.772284 2.485396 1.400516 31 C 8.830995 7.726967 6.621927 5.705964 4.230998 32 H 6.309953 7.333513 9.053353 9.471151 10.902303 33 H 5.002873 6.454090 8.788191 8.598614 9.772764 34 H 2.964920 3.067698 4.270520 4.687955 6.036493 35 H 4.858449 5.260389 6.671416 6.278365 6.992237 36 H 1.085505 2.130842 4.485783 3.910164 4.942612 37 H 4.931545 3.482846 1.080084 2.212079 2.944517 38 H 6.292710 4.840157 2.723305 2.734311 2.161994 39 H 8.227902 6.868877 5.068888 4.654643 3.406432 40 H 6.951285 6.156305 5.896654 4.634809 3.406416 41 H 4.470457 3.733063 4.038160 2.675449 2.146506 42 H 2.751660 4.144002 6.479120 6.199316 7.343159 43 H 3.081667 4.108580 6.086778 6.124499 7.397231 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438208 2.456061 3.723434 32 H 11.922993 13.244595 13.629692 12.757660 11.381141 33 H 11.050501 12.173461 12.159529 11.018930 9.769864 34 H 6.968385 8.247914 8.695373 7.980252 6.649373 35 H 8.122283 8.979064 8.848465 7.833156 6.839098 36 H 6.261124 7.325521 7.309320 6.224353 4.934101 37 H 2.912918 4.246634 5.282466 5.310206 4.312061 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601384 9.716053 9.741272 8.657728 7.390701 43 H 8.486367 9.700945 9.954401 9.052016 7.739479 31 32 33 34 35 31 C 0.000000 32 H 15.043789 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092834 5.545523 6.112531 0.000000 35 H 9.976271 7.940830 7.014207 4.185933 0.000000 36 H 8.628587 6.877388 4.862712 3.975737 5.102287 37 H 6.624872 9.745696 9.765937 4.961058 7.463673 38 H 4.587227 11.773282 11.260090 6.861026 8.498168 39 H 2.673161 14.057176 13.151620 9.032889 9.902239 40 H 2.673733 13.235314 11.204399 8.595531 7.993060 41 H 4.601418 10.754034 8.888931 6.245464 6.144897 42 H 11.049364 5.193823 2.567974 4.796050 6.230231 43 H 11.315247 4.804198 3.524023 4.760381 7.290852 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610030 2.252471 0.000000 39 H 8.324516 4.699806 2.461203 0.000000 40 H 6.547588 6.332089 4.958370 4.300149 0.000000 41 H 4.131940 4.784585 4.295095 4.957958 2.484111 42 H 2.488562 7.486892 8.828706 10.682543 8.926430 43 H 3.233028 6.967305 8.513404 10.567632 9.494029 41 42 43 41 H 0.000000 42 H 6.576244 0.000000 43 H 7.116797 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3975057524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000014 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2019 749. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000000192 -0.000000550 2 9 -0.000000364 0.000000235 0.000000462 3 9 -0.000000926 0.000001540 0.000000433 4 8 0.000000219 0.000000872 -0.000000411 5 1 0.000000293 0.000001293 -0.000000981 6 7 -0.000000105 0.000002396 0.000000061 7 7 -0.000000829 0.000002348 -0.000000772 8 7 0.000000830 0.000001630 -0.000000566 9 7 0.000000252 -0.000000387 0.000000168 10 7 0.000000348 -0.000003434 0.000000932 11 6 0.000000171 0.000002472 -0.000001055 12 6 -0.000001500 0.000003063 -0.000000479 13 6 0.000000171 0.000001380 -0.000000196 14 6 -0.000000096 0.000000888 -0.000000331 15 6 -0.000000425 0.000000789 0.000000225 16 6 0.000000007 0.000000402 0.000000039 17 6 -0.000000579 0.000000297 0.000000389 18 6 -0.000000897 0.000000817 0.000000798 19 6 -0.000000789 0.000000156 0.000001111 20 6 -0.000000645 0.000001214 0.000000486 21 6 0.000000033 0.000000584 -0.000000301 22 6 0.000000076 -0.000000254 -0.000000433 23 6 0.000000389 -0.000001000 -0.000000503 24 6 0.000000510 -0.000001195 -0.000000268 25 6 0.000000401 -0.000001588 -0.000000038 26 6 0.000000602 -0.000002112 0.000000101 27 6 0.000000682 -0.000002643 -0.000000071 28 6 0.000000346 -0.000002400 0.000000666 29 6 0.000000122 -0.000002102 0.000000525 30 6 0.000000126 -0.000001215 0.000000534 31 6 0.000000412 -0.000003122 0.000000272 32 1 -0.000000079 0.000002584 -0.000000768 33 1 -0.000000715 0.000002220 -0.000000004 34 1 0.000000066 0.000000355 -0.000000208 35 1 -0.000000975 0.000000065 0.000001231 36 1 -0.000000193 0.000000389 0.000000122 37 1 0.000000942 -0.000001171 -0.000000793 38 1 0.000000984 -0.000001987 -0.000000513 39 1 0.000000942 -0.000002860 -0.000000156 40 1 -0.000000138 -0.000002054 0.000000957 41 1 -0.000000132 -0.000001217 0.000000645 42 1 -0.000000315 0.000001395 -0.000000118 43 1 0.000000058 0.000001549 -0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000128 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 24 DE= 1.18D-11 DEPred=-1.94D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 8.10D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00215 0.00262 0.00713 0.00991 0.01121 Eigenvalues --- 0.01299 0.01494 0.01522 0.01705 0.01780 Eigenvalues --- 0.01791 0.01872 0.01898 0.01999 0.02089 Eigenvalues --- 0.02098 0.02146 0.02150 0.02181 0.02183 Eigenvalues --- 0.02205 0.02211 0.02220 0.02274 0.02361 Eigenvalues --- 0.02418 0.02492 0.02512 0.02562 0.02607 Eigenvalues --- 0.02821 0.03036 0.03360 0.04482 0.05111 Eigenvalues --- 0.05846 0.06065 0.06636 0.06807 0.07094 Eigenvalues --- 0.08403 0.08448 0.09125 0.10360 0.12504 Eigenvalues --- 0.12949 0.14598 0.15777 0.15841 0.15953 Eigenvalues --- 0.15999 0.16000 0.16008 0.16017 0.16087 Eigenvalues --- 0.16299 0.16810 0.17747 0.20144 0.21035 Eigenvalues --- 0.21990 0.22342 0.22706 0.22884 0.23716 Eigenvalues --- 0.23766 0.24118 0.24389 0.24629 0.25004 Eigenvalues --- 0.25082 0.25427 0.26016 0.27192 0.27848 Eigenvalues --- 0.28959 0.29780 0.30854 0.31345 0.32517 Eigenvalues --- 0.32908 0.33451 0.34259 0.34612 0.34954 Eigenvalues --- 0.34981 0.35136 0.35224 0.35301 0.35385 Eigenvalues --- 0.35420 0.35443 0.35577 0.35667 0.35942 Eigenvalues --- 0.35996 0.36026 0.37348 0.40072 0.41943 Eigenvalues --- 0.42491 0.43458 0.45228 0.45757 0.46468 Eigenvalues --- 0.46568 0.47675 0.48230 0.48951 0.49782 Eigenvalues --- 0.50543 0.51094 0.51783 0.52476 0.54027 Eigenvalues --- 0.55054 0.56555 0.57484 0.58610 0.62077 Eigenvalues --- 0.64638 0.66357 1.29670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.36474305D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14852259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88739 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 0.00000 0.00000 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2.10013 A63 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08754 A65 2.10310 -0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 -0.00000 0.00000 -0.00000 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-2.56167 D41 2.45404 0.00000 0.00000 0.00001 0.00001 2.45405 D42 -0.06516 0.00000 0.00000 0.00000 0.00000 -0.06516 D43 0.07370 -0.00000 0.00000 -0.00000 -0.00000 0.07370 D44 2.66505 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19962 0.00000 0.00000 0.00000 0.00000 0.19963 D47 -2.88223 -0.00000 0.00000 -0.00002 -0.00002 -2.88225 D48 0.27402 -0.00000 0.00000 -0.00002 -0.00002 0.27400 D49 -0.29367 -0.00000 0.00000 -0.00001 -0.00001 -0.29369 D50 2.86257 0.00000 0.00000 -0.00001 -0.00001 2.86256 D51 2.28233 -0.00000 0.00000 -0.00002 -0.00002 2.28231 D52 -0.84461 0.00000 0.00000 -0.00002 -0.00002 -0.84463 D53 0.08563 0.00000 0.00000 0.00003 0.00003 0.08565 D54 3.07838 0.00000 0.00000 0.00002 0.00002 3.07840 D55 -2.46151 0.00000 0.00000 0.00002 0.00002 -2.46149 D56 0.53124 0.00000 0.00000 0.00001 0.00001 0.53125 D57 1.25640 0.00000 0.00000 0.00003 0.00003 1.25642 D58 -2.03404 0.00000 0.00000 0.00002 0.00002 -2.03401 D59 -0.19848 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0.00000 -0.00001 -0.00001 1.18584 D78 -1.96860 -0.00000 0.00000 -0.00001 -0.00001 -1.96862 D79 -2.74629 -0.00000 0.00000 -0.00001 -0.00001 -2.74630 D80 0.38244 -0.00000 0.00000 -0.00001 -0.00001 0.38243 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D83 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01290 0.00000 0.00000 0.00000 0.00000 -3.01290 D86 0.12952 0.00000 0.00000 0.00000 0.00000 0.12952 D87 0.13703 0.00000 0.00000 0.00000 0.00000 0.13703 D88 -3.00374 0.00000 0.00000 0.00000 0.00000 -3.00374 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12487 D93 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.361636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602488 5.320579 7.275790 2 9 0 -1.119158 7.952018 3.828792 3 9 0 3.884844 9.618830 3.853073 4 8 0 3.103393 5.632190 4.900495 5 1 0 3.261722 5.388479 3.966748 6 7 0 5.284403 7.423984 0.958195 7 7 0 4.383103 6.024210 2.473712 8 7 0 4.961329 7.076821 3.091396 9 7 0 2.044152 7.546161 8.476809 10 7 0 -0.357417 9.391266 15.466288 11 6 0 4.599643 6.279311 1.195780 12 6 0 5.489937 7.900242 2.173460 13 6 0 4.931844 7.178746 4.542064 14 6 0 3.527088 6.935600 5.058856 15 6 0 2.413288 8.014037 4.917153 16 6 0 1.054573 7.524840 4.576891 17 6 0 0.110743 8.382434 4.145522 18 6 0 0.345723 9.813689 4.261788 19 6 0 1.634868 10.188159 4.203240 20 6 0 2.660056 9.353690 4.354600 21 6 0 3.056706 7.588228 6.290872 22 6 0 2.273416 6.928339 7.355949 23 6 0 0.972433 5.537702 8.855438 24 6 0 1.307093 6.770671 9.344716 25 6 0 0.949170 7.317501 10.667130 26 6 0 0.335706 6.520338 11.642465 27 6 0 -0.004031 7.049159 12.877399 28 6 0 0.273131 8.393232 13.154186 29 6 0 0.890795 9.198524 12.191455 30 6 0 1.224920 8.659414 10.958126 31 6 0 -0.076151 8.946298 14.435031 32 1 0 4.250989 5.616862 0.416936 33 1 0 5.997875 8.817158 2.434968 34 1 0 0.823176 6.473120 4.691293 35 1 0 -0.477195 10.450420 4.580984 36 1 0 3.682817 8.380618 6.688897 37 1 0 0.394910 4.755515 9.325789 38 1 0 0.127351 5.474671 11.443536 39 1 0 -0.477914 6.429129 13.629899 40 1 0 1.103712 10.238263 12.413250 41 1 0 1.703100 9.273190 10.204138 42 1 0 5.311347 8.158871 4.820303 43 1 0 5.575026 6.403490 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826985 4.935594 4.195361 0.000000 5 H 3.702355 5.077684 4.277508 0.977930 0.000000 6 N 7.608733 7.037381 3.893126 4.848614 4.157633 7 N 5.593467 5.985612 3.882292 2.771392 1.972512 8 N 5.645826 6.187248 2.863700 2.968455 2.550570 9 N 2.567241 5.636959 5.391014 4.192290 5.145748 10 N 9.353928 11.750873 12.365894 11.736432 12.702752 11 C 6.846067 6.514245 4.327184 4.047523 3.203417 12 C 6.913805 6.813438 2.889804 4.275087 3.806544 13 C 4.691551 6.141770 2.743160 2.421475 2.515026 14 C 3.350698 4.912612 2.963381 1.379664 1.912251 15 C 3.670870 3.696830 2.423448 2.479863 2.918333 16 C 3.527468 2.338213 3.594320 2.807936 3.131744 17 C 4.625888 1.340982 3.982215 4.133979 4.350218 18 C 5.554431 2.408150 3.567967 5.049517 5.307785 19 C 5.756296 3.567239 2.347156 4.837312 5.073412 20 C 5.090951 4.064926 1.349790 3.787362 4.029309 21 C 2.868282 4.861278 3.279028 2.400295 3.206631 22 C 1.743979 4.999832 4.701657 2.897951 3.851572 23 C 1.714468 5.955741 7.082471 4.493494 5.400223 24 C 2.543713 6.140658 6.701862 4.926858 5.886728 25 C 3.989450 7.172410 7.768247 6.382400 7.346029 26 C 4.702340 8.075879 9.103387 7.341870 8.292123 27 C 6.078398 9.161657 10.157019 8.677263 9.634455 28 C 6.764904 9.439074 10.052725 9.151894 10.117769 29 C 6.301486 8.690675 8.869589 8.412635 9.369288 30 C 4.984975 7.538071 7.647055 7.027634 7.982916 31 C 8.198682 10.703680 11.318994 10.583014 11.549218 32 H 7.358412 6.777329 5.287423 4.628122 3.692150 33 H 7.414786 7.303654 2.668070 4.959926 4.646367 34 H 2.935184 2.589151 4.468994 2.439328 2.765488 35 H 6.156487 2.686992 4.499865 6.011492 6.322977 36 H 3.746472 5.605610 3.100949 3.329860 4.066979 37 H 2.445411 6.536590 8.110616 5.261907 6.110530 38 H 4.423786 8.104034 9.429101 7.189787 8.107656 39 H 6.777290 9.939421 11.171132 9.469074 10.413661 40 H 7.129228 9.157565 9.021919 9.036378 9.976012 41 H 4.920211 7.096174 6.724248 6.583794 7.511680 42 H 5.276453 6.509783 2.258744 3.356428 3.550295 43 H 4.720334 6.964688 3.799640 2.590053 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619985 6.142709 0.000000 10 N 15.690287 14.234347 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819771 15.424140 12 C 1.321338 2.198802 1.341661 7.192428 14.598424 13 C 3.609509 2.431491 1.454543 4.894484 12.337350 14 C 4.487994 2.871648 2.438829 3.775485 11.376921 15 C 4.925932 3.716179 3.271738 3.609200 10.993536 16 C 5.567458 4.213592 4.203588 4.023565 11.138053 17 C 6.151783 5.158413 5.132639 4.816375 11.375266 18 C 6.404294 5.818746 5.492183 5.078655 11.234485 19 C 5.611603 5.280391 4.688492 5.040938 11.465622 20 C 4.706010 4.194290 3.475006 4.543028 11.514173 21 C 5.781614 4.333151 3.758427 2.409430 9.954669 22 C 7.088227 5.394855 5.043147 1.300228 8.874959 23 C 9.193345 7.252295 7.176653 2.307780 7.766711 24 C 9.304813 7.565034 7.249219 1.377644 6.863801 25 C 10.633391 8.977560 8.575960 2.459426 5.388839 26 C 11.809310 10.034619 9.737907 3.740652 4.831591 27 C 13.045132 11.337291 10.973670 4.879269 3.508945 28 C 13.220987 11.686602 11.179082 5.072662 2.596050 29 C 12.191756 10.803102 10.192249 4.226007 3.509945 30 C 10.862979 9.428876 8.851598 2.840318 4.833521 31 C 14.583487 13.095674 12.551860 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576356 16.185380 33 H 2.151938 3.226383 2.129342 7.331521 14.509811 34 H 5.894295 4.218088 4.477548 4.119749 11.225413 35 H 7.448485 6.903219 6.570965 5.474428 10.937367 36 H 6.026705 4.879635 4.034413 2.564794 9.715323 37 H 10.052089 8.029086 8.068971 3.350892 7.730583 38 H 11.846408 9.943398 9.782253 4.094713 5.635357 39 H 13.955863 12.175958 11.877075 5.844905 3.487277 40 H 12.514657 11.283043 10.572269 4.860803 3.489032 41 H 10.086266 8.803282 8.125958 2.466295 5.652424 42 H 3.931497 3.305284 2.069412 4.941661 12.123971 43 H 4.147419 2.789972 2.085687 5.107583 12.423503 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062566 3.620611 1.516422 0.000000 15 C 4.651670 4.123902 2.679837 1.556810 0.000000 16 C 5.054777 5.058642 3.892842 2.587049 1.483643 17 C 5.768390 5.749545 4.984890 3.820853 2.456185 18 C 6.323612 5.872421 5.296601 4.363461 2.818346 19 C 5.754459 4.920989 4.476765 3.858978 2.417108 20 C 4.815802 3.857215 3.150642 2.663622 1.473781 21 C 5.482142 4.792813 2.596565 1.471410 1.575565 22 C 6.616665 6.176471 3.879161 2.616942 2.673207 23 C 8.507467 8.404657 6.080720 4.784811 4.870153 24 C 8.802697 8.378486 6.030822 4.829511 4.730005 25 C 10.203444 9.648864 7.307351 6.184193 5.974198 26 C 11.285941 10.868868 8.483730 7.328115 7.195645 27 C 12.579615 12.061607 9.688007 8.579704 8.374960 28 C 12.891503 12.166941 9.866470 8.845751 8.518966 29 C 11.965878 11.099454 8.883849 7.933779 7.525721 30 C 10.599861 9.794747 7.556422 6.562995 6.190484 31 C 14.291733 13.506358 11.228315 10.243969 9.882127 32 H 1.080276 3.135951 4.463152 4.879602 5.419921 33 H 3.151397 1.080335 2.874138 4.065690 4.433453 34 H 5.149552 5.491341 4.171491 2.767694 2.225735 35 H 7.391349 6.921434 6.321636 5.349449 3.795242 36 H 5.952343 4.887291 2.759249 2.183887 2.210241 37 H 9.278943 9.327616 7.024233 5.724511 5.841908 38 H 11.210056 10.980667 8.580055 7.379476 7.366653 39 H 13.431729 13.001132 10.602649 9.474141 9.315736 40 H 12.398648 11.382382 9.272044 8.418281 7.928029 41 H 9.924908 8.984260 6.846208 5.938451 5.481063 42 H 4.144446 2.665439 1.087237 2.176438 2.903292 43 H 3.897860 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624841 2.650158 22 C 3.092662 4.135020 4.649202 4.579710 3.878133 23 C 4.718202 5.569409 6.307016 6.611242 6.137376 24 C 4.833703 5.573208 6.001695 6.182348 5.779598 25 C 6.094679 6.660962 6.900978 7.105824 6.849907 26 C 7.172735 7.728012 8.082119 8.395404 8.157418 27 C 8.381250 8.833826 9.055038 9.369117 9.222057 28 C 8.656486 9.010134 9.005427 9.230143 9.168021 29 C 7.798053 8.124748 7.972148 8.083601 8.035587 30 C 6.483551 6.908668 6.851735 6.937839 6.793246 31 C 10.024071 10.306642 10.218865 10.447936 10.453128 32 H 5.582354 6.220320 6.902706 6.486674 5.656867 33 H 5.540230 6.145999 6.023052 4.903290 3.887658 34 H 1.082934 2.109717 3.401740 3.833869 3.432954 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385029 4.368151 3.693209 2.727976 37 H 5.536817 6.330123 7.157628 7.569123 7.140506 38 H 7.225908 7.855977 8.393585 8.769919 8.468436 39 H 9.246948 9.701306 9.994755 10.366101 10.219153 40 H 8.292985 8.531437 8.197630 8.227327 8.255090 41 H 5.928172 6.327392 6.119325 6.070635 5.927845 42 H 4.310611 5.248961 5.263818 4.244441 2.945134 43 H 4.673816 5.869446 6.282771 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216717 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721801 3.022997 2.507172 1.401102 27 C 7.282928 5.973925 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207908 4.267768 2.792790 29 C 6.488536 5.517926 4.953513 3.764532 2.421822 30 C 5.127001 4.131784 3.772284 2.485396 1.400516 31 C 8.830994 7.726967 6.621926 5.705964 4.230997 32 H 6.309970 7.333531 9.053370 9.471170 10.902324 33 H 5.002873 6.454090 8.788192 8.598613 9.772762 34 H 2.964924 3.067705 4.270526 4.687969 6.036512 35 H 4.858427 5.260356 6.671370 6.278325 6.992200 36 H 1.085505 2.130841 4.485783 3.910162 4.942609 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292709 4.840157 2.723305 2.734311 2.161994 39 H 8.227901 6.868877 5.068888 4.654643 3.406432 40 H 6.951286 6.156305 5.896654 4.634810 3.406416 41 H 4.470458 3.733064 4.038160 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199311 7.343151 43 H 3.081660 4.108572 6.086775 6.124487 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923012 13.244615 13.629715 12.757685 11.381164 33 H 11.050499 12.173457 12.159525 11.018926 9.769862 34 H 6.968403 8.247935 8.695398 7.980278 6.649397 35 H 8.122245 8.979029 8.848435 7.833129 6.839067 36 H 6.261121 7.325517 7.309315 6.224348 4.934096 37 H 2.912918 4.246633 5.282466 5.310205 4.312061 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601377 9.716044 9.741261 8.657716 7.390690 43 H 8.486349 9.700923 9.954375 9.051990 7.739456 31 32 33 34 35 31 C 0.000000 32 H 15.043812 0.000000 33 H 13.450352 4.167248 0.000000 34 H 10.092860 5.545558 6.112530 0.000000 35 H 9.976244 7.940926 7.014233 4.185934 0.000000 36 H 8.628582 6.877402 4.862712 3.975741 5.102262 37 H 6.624871 9.745713 9.765939 4.961061 7.463624 38 H 4.587226 11.773297 11.260088 6.861040 8.498128 39 H 2.673161 14.057194 13.151616 9.032909 9.902204 40 H 2.673733 13.235341 11.204395 8.595558 7.993038 41 H 4.601418 10.754060 8.888929 6.245488 6.144869 42 H 11.049351 5.193824 2.567973 4.796049 6.230224 43 H 11.315219 4.804193 3.524025 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610028 2.252472 0.000000 39 H 8.324512 4.699806 2.461203 0.000000 40 H 6.547583 6.332089 4.958370 4.300149 0.000000 41 H 4.131935 4.784585 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828701 10.682534 8.926416 43 H 3.233017 6.967306 8.513389 10.567611 9.494000 41 42 43 41 H 0.000000 42 H 6.576233 0.000000 43 H 7.116773 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266050 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3961423960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000027 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2842 1354. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 1518. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000782 -0.000000081 -0.000000843 2 9 -0.000000357 0.000000205 0.000000367 3 9 -0.000000694 0.000001235 0.000000571 4 8 0.000000297 0.000000780 -0.000000566 5 1 0.000000239 0.000001300 -0.000000912 6 7 -0.000001260 0.000003011 -0.000000405 7 7 0.000000864 0.000001680 -0.000000543 8 7 -0.000001267 0.000002145 -0.000000506 9 7 0.000000194 -0.000000548 -0.000000086 10 7 0.000000292 -0.000003406 0.000000844 11 6 -0.000000436 0.000002666 -0.000000677 12 6 0.000000670 0.000001873 -0.000000003 13 6 -0.000000241 0.000001634 -0.000000595 14 6 0.000000114 0.000000846 -0.000000297 15 6 -0.000000403 0.000000988 0.000000115 16 6 -0.000000088 0.000000323 0.000000153 17 6 -0.000000519 0.000000409 0.000000549 18 6 -0.000000800 0.000000403 0.000000882 19 6 -0.000000849 0.000000568 0.000000966 20 6 -0.000000636 0.000001089 0.000000380 21 6 -0.000000182 0.000000303 -0.000000056 22 6 0.000000182 -0.000000180 -0.000000181 23 6 0.000000634 -0.000001049 -0.000000412 24 6 0.000000471 -0.000000923 -0.000000276 25 6 0.000000393 -0.000001607 0.000000033 26 6 0.000000696 -0.000002038 -0.000000005 27 6 0.000000721 -0.000002492 -0.000000074 28 6 0.000000337 -0.000002388 0.000000616 29 6 0.000000038 -0.000002159 0.000000657 30 6 0.000000089 -0.000001375 0.000000487 31 6 0.000000474 -0.000003159 0.000000357 32 1 -0.000000197 0.000002685 -0.000000836 33 1 -0.000000655 0.000002505 0.000000024 34 1 0.000000047 0.000000449 -0.000000207 35 1 -0.000001006 0.000000145 0.000001117 36 1 -0.000000211 0.000000444 0.000000083 37 1 0.000000903 -0.000001263 -0.000000757 38 1 0.000000991 -0.000002017 -0.000000522 39 1 0.000000925 -0.000002873 -0.000000149 40 1 -0.000000166 -0.000002059 0.000000937 41 1 -0.000000122 -0.000001199 0.000000604 42 1 -0.000000336 0.000001581 -0.000000120 43 1 0.000000070 0.000001550 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000140 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 25 DE= -1.46D-11 DEPred=-3.36D-11 R= 4.33D-01 Trust test= 4.33D-01 RLast= 9.42D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00201 0.00323 0.00612 0.00996 0.01131 Eigenvalues --- 0.01298 0.01488 0.01527 0.01695 0.01782 Eigenvalues --- 0.01793 0.01871 0.01902 0.02003 0.02086 Eigenvalues --- 0.02098 0.02144 0.02149 0.02181 0.02185 Eigenvalues --- 0.02202 0.02208 0.02216 0.02261 0.02384 Eigenvalues --- 0.02416 0.02495 0.02510 0.02557 0.02604 Eigenvalues --- 0.02939 0.03352 0.03479 0.04408 0.05136 Eigenvalues --- 0.05841 0.06060 0.06629 0.06839 0.07126 Eigenvalues --- 0.08382 0.08449 0.09124 0.10345 0.12440 Eigenvalues --- 0.12991 0.14498 0.15779 0.15847 0.15948 Eigenvalues --- 0.15998 0.16000 0.16008 0.16020 0.16084 Eigenvalues --- 0.16293 0.16754 0.17751 0.20127 0.21175 Eigenvalues --- 0.21999 0.22343 0.22683 0.22887 0.23702 Eigenvalues --- 0.23806 0.24078 0.24362 0.24589 0.25011 Eigenvalues --- 0.25072 0.25395 0.25998 0.27339 0.27797 Eigenvalues --- 0.29133 0.29769 0.30928 0.31397 0.32638 Eigenvalues --- 0.32872 0.33481 0.34235 0.34590 0.34943 Eigenvalues --- 0.34990 0.35139 0.35224 0.35300 0.35385 Eigenvalues --- 0.35420 0.35444 0.35571 0.35673 0.35940 Eigenvalues --- 0.36006 0.36035 0.37625 0.40165 0.41960 Eigenvalues --- 0.42495 0.43415 0.44818 0.45760 0.46376 Eigenvalues --- 0.46540 0.47660 0.48176 0.49004 0.49519 Eigenvalues --- 0.50534 0.50848 0.51838 0.52472 0.53744 Eigenvalues --- 0.54990 0.56593 0.56905 0.58533 0.62244 Eigenvalues --- 0.64493 0.66487 1.29690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.74831403D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00555062D-03 Quartic linear search produced a step of -0.34856. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 -0.00000 0.00000 -0.00000 2.45707 R14 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 -0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00001 -0.00000 2.94194 R22 2.78056 0.00000 -0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 -0.00000 0.00000 -0.00000 2.78753 R37 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 -0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R43 2.64349 -0.00000 -0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 A1 1.55308 0.00000 -0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 -0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 -0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 -0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 0.00000 1.91158 A21 1.97888 0.00000 -0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 -0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 -0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 0.00000 -0.00000 0.00000 0.00000 2.03495 A27 2.14674 -0.00000 -0.00000 0.00000 0.00000 2.14675 A28 1.94498 0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 -0.00000 -0.00000 2.10609 A31 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 0.00000 -0.00000 0.00000 0.00000 2.09753 A34 2.11090 0.00000 -0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 -0.00000 0.00000 0.00000 2.06780 A39 2.18358 0.00000 -0.00000 0.00000 0.00000 2.18359 A40 2.16457 0.00000 -0.00000 0.00001 0.00000 2.16457 A41 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 A42 2.13377 0.00000 -0.00000 0.00000 0.00000 2.13377 A43 2.07660 0.00000 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2.10668 A62 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A63 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A64 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A65 2.10310 -0.00000 -0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 0.00000 -0.00000 0.00000 0.00000 2.09255 A67 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A68 2.09115 -0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 0.00000 -0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 -0.00000 0.00000 0.00000 2.09205 A72 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 -0.00000 0.00000 0.00000 2.07727 A75 2.10016 0.00000 -0.00000 0.00000 0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 -0.00000 -0.00000 0.00000 -0.00000 0.00971 D2 3.13910 0.00000 -0.00000 0.00000 0.00000 3.13911 D3 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12607 D5 -0.88904 0.00000 -0.00000 -0.00000 -0.00000 -0.88904 D6 1.65906 -0.00000 -0.00000 -0.00000 -0.00001 1.65905 D7 2.87906 -0.00000 -0.00000 -0.00000 -0.00000 2.87905 D8 -0.00721 0.00000 0.00000 0.00000 0.00000 -0.00721 D9 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D10 0.00623 -0.00000 -0.00000 -0.00000 -0.00001 0.00622 D11 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D12 -0.00088 -0.00000 -0.00001 -0.00000 -0.00001 -0.00089 D13 3.13401 -0.00000 -0.00000 -0.00000 -0.00001 3.13401 D14 0.00511 0.00000 0.00000 0.00000 0.00000 0.00512 D15 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D16 -0.00358 0.00000 0.00001 0.00000 0.00001 -0.00357 D17 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D18 -3.13758 0.00000 0.00000 0.00000 0.00001 -3.13757 D19 -0.00267 0.00000 -0.00000 0.00000 -0.00000 -0.00267 D20 -0.84182 0.00000 0.00000 0.00001 0.00001 -0.84181 D21 -2.99329 0.00000 0.00000 0.00001 0.00001 -2.99327 D22 1.21244 -0.00000 0.00000 0.00001 0.00001 1.21246 D23 2.29149 0.00000 0.00000 0.00001 0.00001 2.29151 D24 0.14003 0.00000 0.00000 0.00001 0.00002 0.14004 D25 -1.93743 0.00000 0.00000 0.00001 0.00002 -1.93741 D26 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D27 -3.13565 -0.00000 0.00000 -0.00000 -0.00000 -3.13565 D28 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D29 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19944 0.00000 0.00000 -0.00001 -0.00000 1.19944 D31 -1.30715 0.00000 0.00000 -0.00001 -0.00000 -1.30716 D32 -2.61052 0.00000 0.00000 -0.00001 -0.00000 -2.61052 D33 -2.97593 -0.00000 0.00000 -0.00001 -0.00001 -2.97594 D34 0.80066 -0.00000 0.00000 -0.00001 -0.00001 0.80065 D35 -0.50271 -0.00000 0.00000 -0.00001 -0.00001 -0.50271 D36 -0.87285 0.00000 0.00000 -0.00001 -0.00001 -0.87285 D37 2.90374 0.00000 0.00000 -0.00001 -0.00001 2.90373 D38 1.60038 0.00000 0.00000 -0.00001 -0.00001 1.60037 D39 -0.04246 -0.00000 -0.00000 0.00001 0.00000 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1.25645 D58 -2.03401 -0.00000 -0.00001 0.00003 0.00002 -2.03400 D59 -0.19847 0.00000 -0.00000 0.00001 0.00001 -0.19846 D60 -2.55351 0.00000 -0.00000 0.00001 0.00001 -2.55350 D61 2.32443 0.00000 0.00000 -0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 -0.00000 -0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 -0.00000 0.00001 0.00001 -0.20714 D65 -0.02027 -0.00000 -0.00000 0.00000 -0.00000 -0.02027 D66 2.91968 0.00000 -0.00000 0.00000 0.00000 2.91968 D67 -2.82713 0.00000 -0.00000 0.00001 0.00000 -2.82712 D68 0.52388 0.00000 -0.00000 0.00001 0.00001 0.52388 D69 0.51188 -0.00000 -0.00000 0.00000 0.00000 0.51188 D70 -2.42030 -0.00000 -0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 0.00000 0.00000 -0.00000 -0.00000 2.63959 D73 2.73175 -0.00000 0.00000 -0.00002 -0.00001 2.73174 D74 -0.25465 0.00000 0.00000 -0.00001 -0.00001 -0.25466 D75 -0.13189 0.00000 0.00000 -0.00000 0.00000 -0.13189 D76 2.99683 0.00000 0.00000 0.00000 0.00001 2.99684 D77 1.18584 0.00000 0.00000 -0.00000 0.00000 1.18584 D78 -1.96862 0.00000 0.00000 -0.00000 0.00000 -1.96862 D79 -2.74630 0.00000 0.00000 -0.00000 0.00000 -2.74630 D80 0.38243 0.00000 0.00000 -0.00000 0.00000 0.38243 D81 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D82 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 -0.00000 0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 -3.01290 0.00000 -0.00000 0.00001 0.00001 -3.01289 D86 0.12952 0.00000 -0.00000 0.00001 0.00001 0.12953 D87 0.13703 0.00000 -0.00000 0.00001 0.00001 0.13704 D88 -3.00374 0.00000 -0.00000 0.00001 0.00001 -3.00373 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01754 0.00000 0.00000 0.00000 0.00000 0.01755 D91 0.00731 0.00000 -0.00000 0.00000 0.00000 0.00731 D92 -3.12487 0.00000 -0.00000 0.00000 0.00000 -3.12487 D93 3.13499 -0.00000 -0.00000 -0.00000 -0.00000 3.13499 D94 -0.00522 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.534623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602505 5.320578 7.275790 2 9 0 -1.119163 7.952034 3.828834 3 9 0 3.884839 9.618821 3.853041 4 8 0 3.103400 5.632189 4.900497 5 1 0 3.261723 5.388479 3.966748 6 7 0 5.284393 7.423973 0.958187 7 7 0 4.383091 6.024209 2.473711 8 7 0 4.961328 7.076816 3.091390 9 7 0 2.044162 7.546161 8.476808 10 7 0 -0.357452 9.391270 15.466272 11 6 0 4.599624 6.279308 1.195777 12 6 0 5.489945 7.900227 2.173450 13 6 0 4.931849 7.178747 4.542058 14 6 0 3.527095 6.935600 5.058854 15 6 0 2.413297 8.014036 4.917153 16 6 0 1.054577 7.524843 4.576902 17 6 0 0.110743 8.382444 4.145553 18 6 0 0.345729 9.813698 4.261827 19 6 0 1.634874 10.188161 4.203261 20 6 0 2.660063 9.353689 4.354599 21 6 0 3.056716 7.588229 6.290872 22 6 0 2.273429 6.928339 7.355949 23 6 0 0.972447 5.537699 8.855437 24 6 0 1.307102 6.770670 9.344714 25 6 0 0.949173 7.317501 10.667126 26 6 0 0.335714 6.520334 11.642462 27 6 0 -0.004032 7.049156 12.877394 28 6 0 0.273115 8.393233 13.154176 29 6 0 0.890775 9.198528 12.191445 30 6 0 1.224909 8.659416 10.958118 31 6 0 -0.076177 8.946300 14.435017 32 1 0 4.250956 5.616863 0.416936 33 1 0 5.997893 8.817139 2.434954 34 1 0 0.823179 6.473123 4.691296 35 1 0 -0.477182 10.450430 4.581041 36 1 0 3.682828 8.380619 6.688896 37 1 0 0.394924 4.755511 9.325786 38 1 0 0.127370 5.474664 11.443537 39 1 0 -0.477911 6.429124 13.629894 40 1 0 1.103680 10.238270 12.413236 41 1 0 1.703085 9.273195 10.204130 42 1 0 5.311349 8.158876 4.820290 43 1 0 5.575035 6.403497 4.967583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119916 0.000000 3 F 5.949719 5.274354 0.000000 4 O 2.826978 4.935604 4.195359 0.000000 5 H 3.702347 5.077696 4.277499 0.977930 0.000000 6 N 7.608724 7.037400 3.893108 4.848611 4.157628 7 N 5.593453 5.985622 3.882273 2.771385 1.972506 8 N 5.645819 6.187262 2.863691 2.968453 2.550567 9 N 2.567241 5.636934 5.391033 4.192288 5.145745 10 N 9.353928 11.750811 12.365918 11.736430 12.702748 11 C 6.846053 6.514256 4.327160 4.047517 3.203410 12 C 6.913802 6.813464 2.889802 4.275088 3.806543 13 C 4.691548 6.141776 2.743161 2.421476 2.515028 14 C 3.350694 4.912616 2.963383 1.379664 1.912250 15 C 3.670868 3.696830 2.423449 2.479862 2.918330 16 C 3.527465 2.338214 3.594315 2.807941 3.131746 17 C 4.625879 1.340982 3.982210 4.133986 4.350227 18 C 5.554421 2.408150 3.567966 5.049521 5.307792 19 C 5.756287 3.567237 2.347157 4.837312 5.073413 20 C 5.090950 4.064925 1.349789 3.787362 4.029307 21 C 2.868281 4.861271 3.279041 2.400295 3.206631 22 C 1.743979 4.999818 4.701670 2.897948 3.851568 23 C 1.714468 5.955719 7.082481 4.493489 5.400216 24 C 2.543713 6.140628 6.701877 4.926854 5.886723 25 C 3.989449 7.172370 7.768266 6.382397 7.346025 26 C 4.702340 8.075841 9.103405 7.341865 8.292117 27 C 6.078397 9.161612 10.157039 8.677259 9.634449 28 C 6.764903 9.439020 10.052747 9.151891 10.117765 29 C 6.301486 8.690619 8.869613 8.412634 9.369285 30 C 4.984974 7.538021 7.647078 7.027632 7.982913 31 C 8.198681 10.703621 11.319017 10.583011 11.549214 32 H 7.358394 6.777335 5.287394 4.628114 3.692141 33 H 7.414787 7.303684 2.668082 4.959929 4.646368 34 H 2.935186 2.589153 4.468987 2.439332 2.765487 35 H 6.156472 2.686994 4.499865 6.011494 6.322983 36 H 3.746471 5.605601 3.100971 3.329861 4.066979 37 H 2.445411 6.536567 8.110624 5.261901 6.110522 38 H 4.423786 8.104005 9.429116 7.189781 8.107649 39 H 6.777289 9.939378 11.171151 9.469070 10.413655 40 H 7.129227 9.157503 9.021945 9.036377 9.976010 41 H 4.920211 7.096122 6.724272 6.583793 7.511678 42 H 5.276452 6.509781 2.258746 3.356429 3.550296 43 H 4.720332 6.964697 3.799641 2.590057 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619978 6.142709 0.000000 10 N 15.690290 14.234342 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192434 14.598437 13 C 3.609509 2.431492 1.454543 4.894486 12.337358 14 C 4.487992 2.871642 2.438828 3.775485 11.376923 15 C 4.925930 3.716169 3.271736 3.609199 10.993531 16 C 5.567461 4.213588 4.203592 4.023556 11.138032 17 C 6.151799 5.158420 5.132651 4.816352 11.375219 18 C 6.404314 5.818753 5.492195 5.078628 11.234433 19 C 5.611616 5.280392 4.688499 5.040921 11.465592 20 C 4.706010 4.194282 3.475006 4.543028 11.514169 21 C 5.781614 4.333145 3.758427 2.409430 9.954670 22 C 7.088224 5.394847 5.043145 1.300228 8.874959 23 C 9.193338 7.252283 7.176649 2.307780 7.766709 24 C 9.304810 7.565025 7.249218 1.377644 6.863800 25 C 10.633390 8.977553 8.575961 2.459426 5.388839 26 C 11.809307 10.034610 9.737906 3.740652 4.831591 27 C 13.045130 11.337283 10.973670 4.879269 3.508944 28 C 13.220989 11.686596 11.179086 5.072663 2.596050 29 C 12.191760 10.803098 10.192255 4.226008 3.509945 30 C 10.862982 9.428871 8.851603 2.840319 4.833521 31 C 14.583489 13.095669 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576344 16.185367 33 H 2.151938 3.226383 2.129342 7.331533 14.509834 34 H 5.894290 4.218078 4.477547 4.119747 11.225399 35 H 7.448508 6.903226 6.570976 5.474390 10.937294 36 H 6.026708 4.879633 4.034416 2.564796 9.715329 37 H 10.052081 8.029073 8.068966 3.350892 7.730581 38 H 11.846403 9.943387 9.782249 4.094712 5.635357 39 H 13.955861 12.175949 11.877075 5.844905 3.487277 40 H 12.514663 11.283041 10.572278 4.860804 3.489032 41 H 10.086271 8.803279 8.125965 2.466297 5.652424 42 H 3.931494 3.305283 2.069411 4.941666 12.123986 43 H 4.147421 2.789980 2.085688 5.107584 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620613 1.516421 0.000000 15 C 4.651661 4.123908 2.679834 1.556808 0.000000 16 C 5.054772 5.058654 3.892844 2.587050 1.483644 17 C 5.768398 5.749569 4.984894 3.820856 2.456185 18 C 6.323622 5.872448 5.296602 4.363461 2.818345 19 C 5.754462 4.921010 4.476762 3.858975 2.417105 20 C 4.815794 3.857226 3.150639 2.663621 1.473781 21 C 5.482137 4.792818 2.596565 1.471411 1.575565 22 C 6.616657 6.176475 3.879161 2.616941 2.673206 23 C 8.507454 8.404658 6.080719 4.784809 4.870152 24 C 8.802687 8.378490 6.030823 4.829510 4.730003 25 C 10.203435 9.648871 7.307354 6.184193 5.974196 26 C 11.285931 10.868872 8.483732 7.328114 7.195643 27 C 12.579606 12.061613 9.688010 8.579704 8.374957 28 C 12.891496 12.166952 9.866477 8.845752 8.518963 29 C 11.965873 11.099467 8.883857 7.933781 7.525717 30 C 10.599855 9.794759 7.556429 6.562997 6.190480 31 C 14.291726 13.506369 11.228322 10.243970 9.882123 32 H 1.080276 3.135951 4.463153 4.879595 5.419907 33 H 3.151397 1.080335 2.874137 4.065696 4.433465 34 H 5.149539 5.491345 4.171492 2.767696 2.225736 35 H 7.391362 6.921461 6.321633 5.349445 3.795240 36 H 5.952342 4.887299 2.759250 2.183889 2.210241 37 H 9.278928 9.327614 7.024231 5.724508 5.841906 38 H 11.210044 10.980668 8.580054 7.379474 7.366652 39 H 13.431719 13.001137 10.602651 9.474140 9.315734 40 H 12.398645 11.382397 9.272055 8.418284 7.928025 41 H 9.924904 8.984273 6.846217 5.938453 5.481059 42 H 4.144444 2.665437 1.087237 2.176437 2.903285 43 H 3.897867 3.170902 1.093514 2.117905 3.548657 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343706 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729870 4.052060 3.624831 2.650158 22 C 3.092657 4.135006 4.649185 4.579698 3.878133 23 C 4.718194 5.569390 6.306996 6.611228 6.137375 24 C 4.833692 5.573183 6.001666 6.182331 5.779597 25 C 6.094664 6.660929 6.900942 7.105802 6.849906 26 C 7.172722 7.727982 8.082086 8.395384 8.157417 27 C 8.381235 8.833791 9.054999 9.369095 9.222056 28 C 8.656467 9.010093 9.005380 9.230116 9.168019 29 C 7.798033 8.124704 7.972098 8.083571 8.035584 30 C 6.483533 6.908627 6.851689 6.937811 6.793243 31 C 10.024050 10.306597 10.218815 10.447906 10.453125 32 H 5.582343 6.220322 6.902711 6.486672 5.656855 33 H 5.540248 6.146027 6.023085 4.903319 3.887677 34 H 1.082934 2.109717 3.401741 3.833867 3.432953 35 H 3.302326 2.193598 1.088351 2.161546 3.331129 36 H 3.478588 4.385019 4.368135 3.693196 2.727977 37 H 5.536808 6.330104 7.157608 7.569110 7.140504 38 H 7.225899 7.855954 8.393560 8.769903 8.468436 39 H 9.246934 9.701273 9.994719 10.366080 10.219152 40 H 8.292963 8.531389 8.197574 8.227294 8.255086 41 H 5.928153 6.327349 6.119274 6.070604 5.927841 42 H 4.310608 5.248957 5.263810 4.244430 2.945125 43 H 4.673820 5.869451 6.282770 5.516587 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721800 3.022997 2.507172 1.401102 27 C 7.282929 5.973925 4.406149 3.778420 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127002 4.131785 3.772284 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309962 7.333519 9.053353 9.471155 10.902309 33 H 5.002883 6.454099 8.788198 8.598624 9.772776 34 H 2.964927 3.067707 4.270523 4.687965 6.036505 35 H 4.858410 5.260333 6.671342 6.278287 6.992150 36 H 1.085505 2.130841 4.485784 3.910164 4.942612 37 H 4.931545 3.482846 1.080084 2.212079 2.944516 38 H 6.292708 4.840156 2.723305 2.734311 2.161994 39 H 8.227901 6.868877 5.068888 4.654642 3.406432 40 H 6.951288 6.156306 5.896653 4.634810 3.406415 41 H 4.470460 3.733065 4.038160 2.675450 2.146507 42 H 2.751657 4.144001 6.479124 6.199316 7.343159 43 H 3.081658 4.108571 6.086775 6.124487 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.922996 13.244599 13.629701 12.757673 11.381153 33 H 11.050511 12.173472 12.159544 11.018948 9.769881 34 H 6.968397 8.247927 8.695386 7.980265 6.649386 35 H 8.122199 8.978975 8.848370 7.833058 6.839003 36 H 6.261122 7.325520 7.309320 6.224354 4.934102 37 H 2.912918 4.246633 5.282464 5.310204 4.312060 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601383 9.716053 9.741272 8.657729 7.390702 43 H 8.486351 9.700927 9.954382 9.051998 7.739463 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450373 4.167248 0.000000 34 H 10.092847 5.545538 6.112541 0.000000 35 H 9.976174 7.940934 7.014265 4.185937 0.000000 36 H 8.628587 6.877398 4.862725 3.975744 5.102240 37 H 6.624869 9.745693 9.765944 4.961058 7.463597 38 H 4.587226 11.773280 11.260095 6.861037 8.498092 39 H 2.673161 14.057177 13.151629 9.032902 9.902153 40 H 2.673733 13.235331 11.204420 8.595544 7.992960 41 H 4.601418 10.754050 8.888951 6.245477 6.144800 42 H 11.049365 5.193822 2.567972 4.796047 6.230212 43 H 11.315227 4.804203 3.524016 4.760390 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610028 2.252473 0.000000 39 H 8.324515 4.699805 2.461203 0.000000 40 H 6.547591 6.332087 4.958370 4.300149 0.000000 41 H 4.131942 4.784584 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828705 10.682542 8.926432 43 H 3.233014 6.967306 8.513387 10.567614 9.494011 41 42 43 41 H 0.000000 42 H 6.576246 0.000000 43 H 7.116782 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972495312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2181 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2490 1746. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000625 -0.000000290 -0.000000613 2 9 -0.000000323 0.000000215 0.000000447 3 9 -0.000000638 0.000001538 0.000000573 4 8 0.000000362 0.000000890 -0.000000605 5 1 0.000000253 0.000001257 -0.000000895 6 7 -0.000000499 0.000002703 -0.000000194 7 7 -0.000000097 0.000001897 -0.000000716 8 7 -0.000000029 0.000002030 -0.000000365 9 7 0.000000153 -0.000000412 0.000000096 10 7 0.000000371 -0.000003411 0.000000889 11 6 -0.000000063 0.000002649 -0.000000846 12 6 -0.000000672 0.000002419 -0.000000470 13 6 -0.000000174 0.000001470 -0.000000389 14 6 0.000000035 0.000000900 -0.000000249 15 6 -0.000000497 0.000000858 0.000000282 16 6 -0.000000087 0.000000469 0.000000085 17 6 -0.000000500 0.000000393 0.000000302 18 6 -0.000000904 0.000000470 0.000001015 19 6 -0.000000959 0.000000655 0.000000847 20 6 -0.000000786 0.000000857 0.000000495 21 6 0.000000141 0.000000368 -0.000000329 22 6 0.000000045 -0.000000177 -0.000000308 23 6 0.000000596 -0.000000970 -0.000000563 24 6 0.000000473 -0.000001083 -0.000000197 25 6 0.000000390 -0.000001557 -0.000000010 26 6 0.000000685 -0.000002101 -0.000000083 27 6 0.000000652 -0.000002574 -0.000000010 28 6 0.000000398 -0.000002432 0.000000538 29 6 0.000000125 -0.000002050 0.000000578 30 6 0.000000070 -0.000001405 0.000000463 31 6 0.000000340 -0.000003095 0.000000514 32 1 -0.000000084 0.000002630 -0.000000765 33 1 -0.000000724 0.000002345 0.000000044 34 1 0.000000031 0.000000432 -0.000000156 35 1 -0.000000913 0.000000064 0.000001122 36 1 -0.000000169 0.000000394 0.000000128 37 1 0.000000947 -0.000001189 -0.000000763 38 1 0.000001001 -0.000001978 -0.000000507 39 1 0.000000930 -0.000002866 -0.000000135 40 1 -0.000000141 -0.000002073 0.000000963 41 1 -0.000000105 -0.000001207 0.000000608 42 1 -0.000000331 0.000001468 -0.000000078 43 1 0.000000069 0.000001498 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000062 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 26 DE= -2.05D-11 DEPred=-1.53D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.23D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00262 0.00656 0.00992 0.01127 Eigenvalues --- 0.01303 0.01494 0.01528 0.01696 0.01787 Eigenvalues --- 0.01793 0.01872 0.01905 0.02011 0.02088 Eigenvalues --- 0.02099 0.02146 0.02149 0.02181 0.02183 Eigenvalues --- 0.02205 0.02211 0.02221 0.02315 0.02371 Eigenvalues --- 0.02438 0.02500 0.02513 0.02564 0.02608 Eigenvalues --- 0.02913 0.03223 0.03370 0.04498 0.05123 Eigenvalues --- 0.05828 0.06091 0.06644 0.06846 0.07153 Eigenvalues --- 0.08428 0.08487 0.09123 0.10204 0.12442 Eigenvalues --- 0.12968 0.14560 0.15781 0.15841 0.15967 Eigenvalues --- 0.15997 0.16000 0.16008 0.16035 0.16087 Eigenvalues --- 0.16325 0.16768 0.17736 0.20099 0.21094 Eigenvalues --- 0.21990 0.22360 0.22731 0.22874 0.23747 Eigenvalues --- 0.23776 0.24142 0.24373 0.24640 0.25008 Eigenvalues --- 0.25119 0.25559 0.25990 0.27583 0.27776 Eigenvalues --- 0.28829 0.29792 0.30765 0.31481 0.32540 Eigenvalues --- 0.32950 0.33489 0.34311 0.34684 0.34937 Eigenvalues --- 0.34975 0.35130 0.35227 0.35299 0.35391 Eigenvalues --- 0.35421 0.35446 0.35567 0.35674 0.35944 Eigenvalues --- 0.36025 0.36058 0.37444 0.40331 0.41982 Eigenvalues --- 0.42489 0.43243 0.45009 0.45761 0.46463 Eigenvalues --- 0.46555 0.47658 0.48198 0.48981 0.49833 Eigenvalues --- 0.50565 0.51179 0.51907 0.52489 0.53853 Eigenvalues --- 0.54943 0.56575 0.56794 0.58553 0.62245 Eigenvalues --- 0.64553 0.66770 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.57226987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10005706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00001 0.00001 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 -0.00000 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D41 2.45405 0.00000 0.00000 -0.00001 -0.00001 2.45405 D42 -0.06516 0.00000 0.00000 0.00000 0.00000 -0.06516 D43 0.07369 -0.00000 0.00000 0.00000 0.00000 0.07370 D44 2.66504 -0.00000 0.00000 0.00000 0.00000 2.66504 D45 -2.39172 -0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19963 -0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88226 0.00000 0.00000 0.00002 0.00002 -2.88224 D48 0.27399 0.00000 0.00000 0.00002 0.00002 0.27401 D49 -0.29370 0.00000 0.00000 0.00001 0.00001 -0.29368 D50 2.86255 0.00000 0.00000 0.00001 0.00001 2.86256 D51 2.28229 0.00000 0.00000 0.00002 0.00002 2.28231 D52 -0.84465 0.00000 0.00000 0.00002 0.00002 -0.84462 D53 0.08568 -0.00000 0.00000 -0.00003 -0.00003 0.08565 D54 3.07842 -0.00000 0.00000 -0.00002 -0.00002 3.07839 D55 -2.46148 -0.00000 0.00000 -0.00002 -0.00002 -2.46150 D56 0.53126 -0.00000 0.00000 -0.00001 -0.00001 0.53125 D57 1.25645 -0.00000 0.00000 -0.00003 -0.00003 1.25642 D58 -2.03400 -0.00000 0.00000 -0.00003 -0.00003 -2.03402 D59 -0.19846 -0.00000 0.00000 -0.00001 -0.00001 -0.19848 D60 -2.55350 -0.00000 0.00000 -0.00001 -0.00001 -2.55351 D61 2.32444 -0.00000 0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 -0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20714 -0.00000 0.00000 -0.00001 -0.00001 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82712 -0.00000 0.00000 -0.00000 -0.00000 -2.82713 D68 0.52388 -0.00000 0.00000 -0.00001 -0.00001 0.52388 D69 0.51188 0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 -0.00000 -0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 0.00000 0.00000 0.00000 0.00000 2.63960 D73 2.73174 0.00000 0.00000 0.00002 0.00002 2.73175 D74 -0.25466 -0.00000 0.00000 0.00001 0.00001 -0.25465 D75 -0.13189 -0.00000 0.00000 -0.00000 -0.00000 -0.13189 D76 2.99684 -0.00000 0.00000 -0.00000 -0.00000 2.99684 D77 1.18584 0.00000 0.00000 0.00000 0.00000 1.18585 D78 -1.96862 0.00000 0.00000 0.00000 0.00000 -1.96862 D79 -2.74630 0.00000 0.00000 0.00000 0.00000 -2.74630 D80 0.38243 -0.00000 0.00000 -0.00000 -0.00000 0.38243 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D83 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01289 0.00000 0.00000 0.00001 0.00001 -3.01289 D86 0.12953 0.00000 0.00000 0.00000 0.00000 0.12953 D87 0.13704 0.00000 0.00000 0.00000 0.00000 0.13704 D88 -3.00373 0.00000 0.00000 0.00000 0.00000 -3.00373 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12487 D93 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.390204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602488 5.320579 7.275791 2 9 0 -1.119152 7.952022 3.828786 3 9 0 3.884853 9.618827 3.853082 4 8 0 3.103393 5.632189 4.900496 5 1 0 3.261719 5.388479 3.966748 6 7 0 5.284389 7.423989 0.958195 7 7 0 4.383101 6.024209 2.473712 8 7 0 4.961327 7.076820 3.091396 9 7 0 2.044152 7.546161 8.476810 10 7 0 -0.357419 9.391265 15.466288 11 6 0 4.599632 6.279315 1.195780 12 6 0 5.489933 7.900242 2.173460 13 6 0 4.931846 7.178743 4.542065 14 6 0 3.527090 6.935598 5.058858 15 6 0 2.413291 8.014038 4.917155 16 6 0 1.054576 7.524842 4.576893 17 6 0 0.110748 8.382437 4.145518 18 6 0 0.345731 9.813692 4.261781 19 6 0 1.634876 10.188159 4.203236 20 6 0 2.660063 9.353689 4.354602 21 6 0 3.056708 7.588226 6.290874 22 6 0 2.273417 6.928338 7.355951 23 6 0 0.972432 5.537702 8.855439 24 6 0 1.307092 6.770671 9.344716 25 6 0 0.949169 7.317501 10.667130 26 6 0 0.335715 6.520334 11.642469 27 6 0 -0.004023 7.049155 12.877403 28 6 0 0.273128 8.393231 13.154186 29 6 0 0.890783 9.198527 12.191451 30 6 0 1.224908 8.659417 10.958122 31 6 0 -0.076154 8.946297 14.435031 32 1 0 4.250974 5.616869 0.416936 33 1 0 5.997872 8.817157 2.434968 34 1 0 0.823176 6.473124 4.691298 35 1 0 -0.477188 10.450425 4.580970 36 1 0 3.682821 8.380614 6.688899 37 1 0 0.394907 4.755515 9.325789 38 1 0 0.127370 5.474665 11.443544 39 1 0 -0.477897 6.429123 13.629906 40 1 0 1.103692 10.238268 12.413243 41 1 0 1.703081 9.273195 10.204132 42 1 0 5.311350 8.158867 4.820304 43 1 0 5.575027 6.403486 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949712 5.274363 0.000000 4 O 2.826985 4.935593 4.195360 0.000000 5 H 3.702354 5.077679 4.277507 0.977930 0.000000 6 N 7.608729 7.037361 3.893120 4.848612 4.157630 7 N 5.593466 5.985606 3.882292 2.771392 1.972512 8 N 5.645825 6.187241 2.863697 2.968454 2.550569 9 N 2.567242 5.636962 5.391010 4.192290 5.145748 10 N 9.353928 11.750877 12.365890 11.736432 12.702751 11 C 6.846064 6.514228 4.327181 4.047521 3.203415 12 C 6.913803 6.813427 2.889800 4.275087 3.806543 13 C 4.691552 6.141767 2.743156 2.421475 2.515026 14 C 3.350697 4.912612 2.963378 1.379664 1.912250 15 C 3.670870 3.696830 2.423447 2.479864 2.918333 16 C 3.527469 2.338213 3.594321 2.807936 3.131742 17 C 4.625891 1.340982 3.982217 4.133979 4.350214 18 C 5.554436 2.408149 3.567968 5.049517 5.307781 19 C 5.756300 3.567240 2.347157 4.837312 5.073409 20 C 5.090952 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861279 3.279024 2.400294 3.206631 22 C 1.743979 4.999835 4.701654 2.897951 3.851571 23 C 1.714468 5.955745 7.082468 4.493494 5.400222 24 C 2.543713 6.140663 6.701858 4.926858 5.886728 25 C 3.989449 7.172414 7.768243 6.382400 7.346029 26 C 4.702340 8.075891 9.103384 7.341869 8.292122 27 C 6.078397 9.161668 10.157015 8.677262 9.634454 28 C 6.764904 9.439079 10.052720 9.151893 10.117768 29 C 6.301486 8.690673 8.869584 8.412636 9.369288 30 C 4.984974 7.538068 7.647050 7.027635 7.982916 31 C 8.198682 10.703684 11.318989 10.583014 11.549217 32 H 7.358407 6.777309 5.287420 4.628120 3.692147 33 H 7.414785 7.303644 2.668064 4.959926 4.646366 34 H 2.935182 2.589151 4.468996 2.439329 2.765488 35 H 6.156496 2.686991 4.499865 6.011494 6.322974 36 H 3.746472 5.605612 3.100943 3.329860 4.066978 37 H 2.445412 6.536595 8.110613 5.261907 6.110530 38 H 4.423786 8.104052 9.429098 7.189785 8.107654 39 H 6.777290 9.939436 11.171128 9.469073 10.413659 40 H 7.129227 9.157558 9.021914 9.036379 9.976012 41 H 4.920211 7.096164 6.724242 6.583795 7.511680 42 H 5.276453 6.509782 2.258738 3.356428 3.550295 43 H 4.720335 6.964686 3.799635 2.590052 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619985 6.142709 0.000000 10 N 15.690282 14.234347 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424137 12 C 1.321338 2.198802 1.341661 7.192427 14.598423 13 C 3.609509 2.431491 1.454543 4.894486 12.337351 14 C 4.487991 2.871648 2.438829 3.775485 11.376920 15 C 4.925924 3.716179 3.271737 3.609198 10.993534 16 C 5.567447 4.213591 4.203585 4.023564 11.138051 17 C 6.151765 5.158408 5.132633 4.816378 11.375269 18 C 6.404272 5.818739 5.492176 5.078661 11.234493 19 C 5.611584 5.280386 4.688486 5.040942 11.465628 20 C 4.705998 4.194288 3.475002 4.543028 11.514173 21 C 5.781609 4.333150 3.758427 2.409430 9.954669 22 C 7.088223 5.394855 5.043147 1.300228 8.874958 23 C 9.193341 7.252295 7.176653 2.307780 7.766710 24 C 9.304808 7.565033 7.249219 1.377644 6.863800 25 C 10.633386 8.977560 8.575960 2.459426 5.388839 26 C 11.809305 10.034619 9.737906 3.740652 4.831591 27 C 13.045127 11.337291 10.973669 4.879268 3.508944 28 C 13.220982 11.686602 11.179083 5.072662 2.596050 29 C 12.191752 10.803103 10.192251 4.226007 3.509945 30 C 10.862975 9.428877 8.851600 2.840319 4.833520 31 C 14.583482 13.095674 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128706 8.576351 16.185375 33 H 2.151938 3.226383 2.129342 7.331520 14.509811 34 H 5.894288 4.218090 4.477548 4.119744 11.225407 35 H 7.448462 6.903212 6.570958 5.474438 10.937381 36 H 6.026701 4.879635 4.034413 2.564795 9.715324 37 H 10.052085 8.029086 8.068971 3.350892 7.730582 38 H 11.846403 9.943396 9.782250 4.094711 5.635357 39 H 13.955858 12.175957 11.877073 5.844905 3.487277 40 H 12.514653 11.283044 10.572272 4.860804 3.489032 41 H 10.086262 8.803284 8.125961 2.466297 5.652423 42 H 3.931496 3.305284 2.069411 4.941663 12.123973 43 H 4.147422 2.789971 2.085687 5.107587 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620609 1.516422 0.000000 15 C 4.651665 4.123899 2.679838 1.556811 0.000000 16 C 5.054769 5.058637 3.892842 2.587049 1.483643 17 C 5.768375 5.749535 4.984888 3.820853 2.456185 18 C 6.323595 5.872409 5.296599 4.363462 2.818346 19 C 5.754444 4.920978 4.476762 3.858979 2.417109 20 C 4.815793 3.857209 3.150640 2.663621 1.473780 21 C 5.482139 4.792811 2.596566 1.471410 1.575565 22 C 6.616661 6.176470 3.879162 2.616942 2.673206 23 C 8.507464 8.404656 6.080721 4.784811 4.870153 24 C 8.802694 8.378485 6.030823 4.829511 4.730004 25 C 10.203440 9.648863 7.307352 6.184193 5.974197 26 C 11.285938 10.868866 8.483729 7.328114 7.195646 27 C 12.579611 12.061605 9.688006 8.579703 8.374960 28 C 12.891499 12.166940 9.866472 8.845751 8.518965 29 C 11.965874 11.099454 8.883853 7.933779 7.525718 30 C 10.599857 9.794748 7.556426 6.562996 6.190481 31 C 14.291729 13.506357 11.228316 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879600 5.419914 33 H 3.151397 1.080335 2.874138 4.065689 4.433450 34 H 5.149547 5.491339 4.171491 2.767695 2.225735 35 H 7.391331 6.921422 6.321635 5.349451 3.795244 36 H 5.952341 4.887290 2.759249 2.183887 2.210240 37 H 9.278940 9.327615 7.024234 5.724511 5.841908 38 H 11.210052 10.980663 8.580052 7.379474 7.366655 39 H 13.431725 13.001129 10.602647 9.474139 9.315737 40 H 12.398644 11.382383 9.272050 8.418282 7.928025 41 H 9.924905 8.984261 6.846215 5.938452 5.481058 42 H 4.144446 2.665438 1.087237 2.176438 2.903292 43 H 3.897862 3.170908 1.093514 2.117905 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361429 1.330511 0.000000 21 C 2.636339 3.729880 4.052075 3.624844 2.650158 22 C 3.092661 4.135023 4.649207 4.579714 3.878133 23 C 4.718202 5.569413 6.307022 6.611246 6.137376 24 C 4.833702 5.573211 6.001701 6.182353 5.779598 25 C 6.094677 6.660965 6.900986 7.105829 6.849907 26 C 7.172737 7.728021 8.082132 8.395413 8.157420 27 C 8.381252 8.833834 9.055051 9.369126 9.222059 28 C 8.656484 9.010138 9.005434 9.230148 9.168021 29 C 7.798048 8.124746 7.972150 8.083603 8.035585 30 C 6.483545 6.908665 6.851736 6.937840 6.793244 31 C 10.024069 10.306645 10.218873 10.447941 10.453128 32 H 5.582344 6.220302 6.902686 6.486658 5.656858 33 H 5.540225 6.145990 6.023041 4.903279 3.887651 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161547 3.331128 36 H 3.478590 4.385031 4.368156 3.693213 2.727976 37 H 5.536817 6.330127 7.157635 7.569128 7.140506 38 H 7.225914 7.855991 8.393602 8.769930 8.468439 39 H 9.246952 9.701317 9.994771 10.366112 10.219156 40 H 8.292977 8.531431 8.197628 8.227326 8.255087 41 H 5.928163 6.327383 6.119319 6.070631 5.927840 42 H 4.310610 5.248960 5.263817 4.244439 2.945132 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507172 1.401102 27 C 7.282928 5.973924 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517926 4.953513 3.764532 2.421822 30 C 5.127002 4.131785 3.772284 2.485396 1.400516 31 C 8.830994 7.726967 6.621925 5.705963 4.230997 32 H 6.309966 7.333526 9.053366 9.471165 10.902319 33 H 5.002872 6.454090 8.788192 8.598613 9.772761 34 H 2.964922 3.067702 4.270522 4.687964 6.036507 35 H 4.858434 5.260366 6.671381 6.278338 6.992214 36 H 1.085505 2.130841 4.485783 3.910163 4.942609 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292708 4.840155 2.723306 2.734311 2.161994 39 H 8.227901 6.868877 5.068888 4.654642 3.406432 40 H 6.951287 6.156306 5.896654 4.634809 3.406415 41 H 4.470460 3.733065 4.038160 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199313 7.343153 43 H 3.081661 4.108575 6.086778 6.124489 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923007 13.244610 13.629710 12.757679 11.381159 33 H 11.050497 12.173456 12.159525 11.018928 9.769863 34 H 6.968402 8.247932 8.695392 7.980269 6.649387 35 H 8.122265 8.979050 8.848449 7.833136 6.839073 36 H 6.261119 7.325516 7.309316 6.224351 4.934099 37 H 2.912919 4.246634 5.282465 5.310204 4.312060 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601376 9.716044 9.741263 8.657721 7.390695 43 H 8.486349 9.700923 9.954378 9.051997 7.739463 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450352 4.167248 0.000000 34 H 10.092854 5.545552 6.112528 0.000000 35 H 9.976259 7.940905 7.014221 4.185934 0.000000 36 H 8.628583 6.877399 4.862711 3.975740 5.102270 37 H 6.624870 9.745709 9.765939 4.961058 7.463635 38 H 4.587226 11.773293 11.260084 6.861041 8.498153 39 H 2.673161 14.057189 13.151613 9.032909 9.902228 40 H 2.673733 13.235335 11.204398 8.595547 7.993040 41 H 4.601418 10.754055 8.888932 6.245476 6.144867 42 H 11.049353 5.193824 2.567973 4.796049 6.230225 43 H 11.315222 4.804195 3.524026 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610025 2.252474 0.000000 39 H 8.324511 4.699806 2.461203 0.000000 40 H 6.547587 6.332087 4.958371 4.300149 0.000000 41 H 4.131940 4.784584 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828698 10.682532 8.926423 43 H 3.233017 6.967308 8.513385 10.567609 9.494009 41 42 43 41 H 0.000000 42 H 6.576240 0.000000 43 H 7.116784 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964654600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000010 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1938 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1307 249. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000707 -0.000000174 -0.000000804 2 9 -0.000000353 0.000000196 0.000000466 3 9 -0.000000875 0.000001359 0.000000404 4 8 0.000000294 0.000000888 -0.000000727 5 1 0.000000265 0.000001246 -0.000000813 6 7 -0.000000609 0.000002732 -0.000000487 7 7 0.000000064 0.000002080 -0.000000679 8 7 -0.000000594 0.000001817 -0.000000462 9 7 0.000000208 -0.000000639 0.000000027 10 7 0.000000290 -0.000003450 0.000000768 11 6 -0.000000237 0.000002473 -0.000000512 12 6 -0.000000160 0.000002322 -0.000000073 13 6 -0.000000156 0.000001553 -0.000000403 14 6 -0.000000094 0.000000871 -0.000000382 15 6 -0.000000183 0.000000696 0.000000208 16 6 -0.000000232 0.000000452 -0.000000054 17 6 -0.000000471 0.000000367 0.000000472 18 6 -0.000000750 0.000000564 0.000000885 19 6 -0.000001057 0.000000570 0.000000980 20 6 -0.000000516 0.000001157 0.000000475 21 6 -0.000000092 0.000000447 -0.000000068 22 6 0.000000269 -0.000000120 -0.000000232 23 6 0.000000699 -0.000000938 -0.000000427 24 6 0.000000406 -0.000000928 -0.000000234 25 6 0.000000425 -0.000001572 0.000000061 26 6 0.000000774 -0.000001965 -0.000000228 27 6 0.000000685 -0.000002664 -0.000000059 28 6 0.000000383 -0.000002550 0.000000361 29 6 0.000000151 -0.000001990 0.000000509 30 6 0.000000092 -0.000001629 0.000000391 31 6 0.000000346 -0.000002908 0.000000918 32 1 -0.000000151 0.000002670 -0.000000867 33 1 -0.000000678 0.000002501 0.000000038 34 1 0.000000072 0.000000346 -0.000000266 35 1 -0.000000913 0.000000072 0.000001265 36 1 -0.000000246 0.000000472 0.000000141 37 1 0.000000895 -0.000001250 -0.000000767 38 1 0.000000967 -0.000002000 -0.000000501 39 1 0.000000888 -0.000002863 -0.000000096 40 1 -0.000000174 -0.000002028 0.000000987 41 1 -0.000000132 -0.000001191 0.000000614 42 1 -0.000000317 0.000001493 -0.000000111 43 1 0.000000112 0.000001512 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000080 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 27 DE= 1.59D-11 DEPred=-1.39D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00347 0.00541 0.01011 0.01119 Eigenvalues --- 0.01302 0.01487 0.01531 0.01703 0.01779 Eigenvalues --- 0.01798 0.01868 0.01912 0.02005 0.02084 Eigenvalues --- 0.02100 0.02144 0.02150 0.02182 0.02192 Eigenvalues --- 0.02204 0.02210 0.02218 0.02302 0.02376 Eigenvalues --- 0.02436 0.02506 0.02519 0.02597 0.02614 Eigenvalues --- 0.02960 0.03269 0.03384 0.04480 0.05161 Eigenvalues --- 0.05813 0.06080 0.06614 0.06822 0.07151 Eigenvalues --- 0.08435 0.08495 0.09116 0.10291 0.12554 Eigenvalues --- 0.12980 0.14395 0.15791 0.15852 0.15968 Eigenvalues --- 0.15998 0.16001 0.16008 0.16037 0.16082 Eigenvalues --- 0.16321 0.16666 0.17766 0.20075 0.21136 Eigenvalues --- 0.21997 0.22330 0.22686 0.22882 0.23736 Eigenvalues --- 0.23796 0.24140 0.24353 0.24612 0.25015 Eigenvalues --- 0.25099 0.25463 0.25995 0.27727 0.27817 Eigenvalues --- 0.29029 0.29782 0.30863 0.31525 0.32752 Eigenvalues --- 0.32992 0.33528 0.34278 0.34652 0.34897 Eigenvalues --- 0.34982 0.35141 0.35230 0.35297 0.35391 Eigenvalues --- 0.35425 0.35448 0.35572 0.35674 0.35944 Eigenvalues --- 0.36024 0.36066 0.37694 0.40235 0.41974 Eigenvalues --- 0.42499 0.43711 0.44987 0.45766 0.46402 Eigenvalues --- 0.46557 0.47661 0.48229 0.48856 0.49587 Eigenvalues --- 0.50543 0.51022 0.51915 0.52407 0.53642 Eigenvalues --- 0.54815 0.56089 0.56731 0.58536 0.62104 Eigenvalues --- 0.64511 0.67211 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.28857708D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09826661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00001 -0.00001 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 -0.00000 0.00000 0.00001 0.00001 2.03495 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14675 A28 1.94499 0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 -0.00000 -0.00000 2.10608 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 -0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13377 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07659 A44 2.18329 -0.00000 0.00000 -0.00000 -0.00000 2.18329 A45 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 A46 2.13255 -0.00000 0.00000 -0.00000 -0.00000 2.13255 A47 1.93688 0.00000 0.00000 -0.00000 -0.00000 1.93688 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99307 0.00000 0.00000 0.00000 0.00000 1.99307 A50 2.19261 -0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A52 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A57 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08754 -0.00000 0.00000 0.00000 0.00000 2.08754 A65 2.10310 0.00000 0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 0.00000 0.00000 -0.00000 -0.00000 0.00971 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D3 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 -0.00000 0.00000 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1.21246 D23 2.29149 0.00000 0.00000 0.00003 0.00003 2.29152 D24 0.14002 0.00000 0.00000 0.00003 0.00003 0.14006 D25 -1.93743 0.00000 0.00000 0.00003 0.00003 -1.93740 D26 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D27 -3.13565 -0.00000 0.00000 -0.00001 -0.00001 -3.13566 D28 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D29 -3.13755 0.00000 0.00000 0.00001 0.00001 -3.13754 D30 1.19944 -0.00000 0.00000 0.00000 0.00000 1.19945 D31 -1.30715 -0.00000 0.00000 0.00000 0.00000 -1.30715 D32 -2.61051 -0.00000 0.00000 -0.00000 -0.00000 -2.61052 D33 -2.97593 0.00000 0.00000 -0.00000 -0.00000 -2.97593 D34 0.80066 0.00000 0.00000 -0.00000 -0.00000 0.80066 D35 -0.50270 -0.00000 0.00000 -0.00000 -0.00000 -0.50271 D36 -0.87285 0.00000 0.00000 0.00000 0.00000 -0.87285 D37 2.90374 0.00000 0.00000 0.00000 0.00000 2.90374 D38 1.60038 0.00000 0.00000 -0.00000 -0.00000 1.60038 D39 -0.04246 0.00000 0.00000 0.00001 0.00001 -0.04246 D40 -2.56167 -0.00000 0.00000 -0.00001 -0.00001 -2.56168 D41 2.45405 0.00000 0.00000 0.00001 0.00001 2.45405 D42 -0.06516 -0.00000 0.00000 -0.00001 -0.00001 -0.06517 D43 0.07370 -0.00000 0.00000 -0.00001 -0.00001 0.07369 D44 2.66504 0.00000 0.00000 0.00000 0.00000 2.66505 D45 -2.39172 0.00000 0.00000 -0.00000 -0.00000 -2.39173 D46 0.19962 0.00000 0.00000 0.00001 0.00001 0.19963 D47 -2.88224 -0.00000 0.00000 -0.00003 -0.00003 -2.88227 D48 0.27401 -0.00000 0.00000 -0.00002 -0.00002 0.27398 D49 -0.29368 -0.00000 0.00000 -0.00002 -0.00002 -0.29370 D50 2.86256 -0.00000 0.00000 -0.00001 -0.00001 2.86255 D51 2.28231 -0.00000 0.00000 -0.00003 -0.00003 2.28228 D52 -0.84462 -0.00000 0.00000 -0.00003 -0.00003 -0.84465 D53 0.08565 0.00000 0.00000 0.00003 0.00003 0.08568 D54 3.07839 0.00000 0.00000 0.00003 0.00003 3.07842 D55 -2.46150 0.00000 0.00000 0.00002 0.00002 -2.46148 D56 0.53125 0.00000 0.00000 0.00001 0.00001 0.53126 D57 1.25642 0.00000 0.00000 0.00004 0.00004 1.25645 D58 -2.03402 0.00000 0.00000 0.00003 0.00003 -2.03399 D59 -0.19848 0.00000 0.00000 0.00001 0.00001 -0.19846 D60 -2.55351 0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 0.00000 0.00000 -0.00000 -0.00000 2.32443 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00001 0.00001 3.13609 D64 -0.20715 0.00000 0.00000 0.00001 0.00001 -0.20714 D65 -0.02027 -0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 0.00001 0.00001 -2.82712 D68 0.52388 0.00000 0.00000 0.00001 0.00001 0.52388 D69 0.51188 0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00001 0.00001 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00001 -0.00001 -0.27673 D72 2.63960 -0.00000 0.00000 -0.00001 -0.00001 2.63959 D73 2.73175 -0.00000 0.00000 -0.00001 -0.00001 2.73174 D74 -0.25465 -0.00000 0.00000 -0.00000 -0.00000 -0.25466 D75 -0.13189 0.00000 0.00000 0.00002 0.00002 -0.13187 D76 2.99684 0.00000 0.00000 0.00002 0.00002 2.99686 D77 1.18585 0.00000 0.00000 0.00001 0.00001 1.18586 D78 -1.96862 0.00000 0.00000 0.00002 0.00002 -1.96860 D79 -2.74630 0.00000 0.00000 0.00001 0.00001 -2.74629 D80 0.38243 0.00000 0.00000 0.00001 0.00001 0.38244 D81 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00001 -0.00001 -3.13904 D83 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01289 -0.00000 0.00000 0.00001 0.00001 -3.01288 D86 0.12953 0.00000 0.00000 0.00001 0.00001 0.12954 D87 0.13704 0.00000 0.00000 0.00001 0.00001 0.13706 D88 -3.00373 0.00000 0.00000 0.00002 0.00002 -3.00371 D89 -3.13346 0.00000 0.00000 0.00001 0.00001 -3.13345 D90 0.01754 0.00000 0.00000 0.00000 0.00000 0.01755 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 -0.00000 0.00000 0.00000 0.00000 -3.12487 D93 3.13499 -0.00000 0.00000 -0.00001 -0.00001 3.13498 D94 -0.00522 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.960941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602532 5.320560 7.275798 2 9 0 -1.119164 7.952052 3.828884 3 9 0 3.884849 9.618817 3.853053 4 8 0 3.103403 5.632181 4.900490 5 1 0 3.261708 5.388478 3.966736 6 7 0 5.284384 7.423983 0.958174 7 7 0 4.383063 6.024222 2.473690 8 7 0 4.961320 7.076815 3.091375 9 7 0 2.044177 7.546150 8.476809 10 7 0 -0.357505 9.391297 15.466240 11 6 0 4.599596 6.279327 1.195758 12 6 0 5.489946 7.900225 2.173441 13 6 0 4.931854 7.178733 4.542044 14 6 0 3.527103 6.935590 5.058850 15 6 0 2.413308 8.014029 4.917161 16 6 0 1.054583 7.524845 4.576920 17 6 0 0.110748 8.382453 4.145591 18 6 0 0.345743 9.813705 4.261877 19 6 0 1.634889 10.188164 4.203296 20 6 0 2.660075 9.353686 4.354616 21 6 0 3.056737 7.588214 6.290876 22 6 0 2.273451 6.928324 7.355954 23 6 0 0.972470 5.537686 8.855443 24 6 0 1.307117 6.770660 9.344715 25 6 0 0.949177 7.317498 10.667121 26 6 0 0.335732 6.520330 11.642465 27 6 0 -0.004027 7.049160 12.877390 28 6 0 0.273092 8.393245 13.154158 29 6 0 0.890738 9.198542 12.191419 30 6 0 1.224885 8.659422 10.958099 31 6 0 -0.076216 8.946321 14.434992 32 1 0 4.250916 5.616894 0.416912 33 1 0 5.997909 8.817127 2.434951 34 1 0 0.823182 6.473124 4.691309 35 1 0 -0.477160 10.450438 4.581110 36 1 0 3.682853 8.380602 6.688897 37 1 0 0.394945 4.755499 9.325793 38 1 0 0.127411 5.474654 11.443552 39 1 0 -0.477896 6.429127 13.629896 40 1 0 1.103622 10.238290 12.413198 41 1 0 1.703051 9.273202 10.204104 42 1 0 5.311363 8.158856 4.820282 43 1 0 5.575038 6.403473 4.967556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949720 5.274357 0.000000 4 O 2.826979 4.935607 4.195361 0.000000 5 H 3.702346 5.077692 4.277499 0.977930 0.000000 6 N 7.608732 7.037419 3.893112 4.848617 4.157637 7 N 5.593454 5.985615 3.882264 2.771386 1.972510 8 N 5.645820 6.187265 2.863689 2.968454 2.550573 9 N 2.567242 5.636904 5.391024 4.192290 5.145744 10 N 9.353928 11.750727 12.365898 11.736435 12.702749 11 C 6.846058 6.514261 4.327155 4.047522 3.203417 12 C 6.913806 6.813481 2.889808 4.275092 3.806551 13 C 4.691546 6.141779 2.743162 2.421475 2.515031 14 C 3.350695 4.912618 2.963383 1.379665 1.912251 15 C 3.670872 3.696830 2.423448 2.479861 2.918323 16 C 3.527472 2.338213 3.594316 2.807942 3.131739 17 C 4.625885 1.340982 3.982212 4.133988 4.350222 18 C 5.554421 2.408151 3.567967 5.049521 5.307786 19 C 5.756291 3.567238 2.347157 4.837313 5.073410 20 C 5.090954 4.064926 1.349789 3.787363 4.029304 21 C 2.868282 4.861268 3.279039 2.400295 3.206630 22 C 1.743979 4.999808 4.701667 2.897949 3.851567 23 C 1.714468 5.955702 7.082477 4.493491 5.400215 24 C 2.543714 6.140596 6.701869 4.926857 5.886723 25 C 3.989450 7.172320 7.768254 6.382399 7.346025 26 C 4.702341 8.075803 9.103394 7.341869 8.292119 27 C 6.078398 9.161561 10.157025 8.677263 9.634451 28 C 6.764904 9.438949 10.052730 9.151895 10.117765 29 C 6.301485 8.690536 8.869593 8.412637 9.369284 30 C 4.984973 7.537947 7.647060 7.027635 7.982911 31 C 8.198682 10.703543 11.318998 10.583016 11.549215 32 H 7.358402 6.777337 5.287387 4.628120 3.692149 33 H 7.414791 7.303707 2.668098 4.959933 4.646375 34 H 2.935196 2.589153 4.468989 2.439334 2.765479 35 H 6.156469 2.686995 4.499864 6.011492 6.322976 36 H 3.746471 5.605595 3.100966 3.329862 4.066980 37 H 2.445412 6.536550 8.110621 5.261903 6.110522 38 H 4.423787 8.103987 9.429109 7.189784 8.107651 39 H 6.777290 9.939334 11.171139 9.469074 10.413657 40 H 7.129226 9.157407 9.021921 9.036380 9.976008 41 H 4.920210 7.096039 6.724251 6.583795 7.511675 42 H 5.276449 6.509786 2.258752 3.356428 3.550299 43 H 4.720328 6.964698 3.799644 2.590053 2.717233 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188024 6.619976 6.142710 0.000000 10 N 15.690290 14.234343 13.666894 7.617400 0.000000 11 C 1.354850 1.321013 2.088108 7.819764 15.424132 12 C 1.321338 2.198802 1.341661 7.192437 14.598441 13 C 3.609508 2.431492 1.454543 4.894491 12.337374 14 C 4.487996 2.871639 2.438827 3.775486 11.376926 15 C 4.925932 3.716156 3.271731 3.609191 10.993513 16 C 5.567470 4.213576 4.203590 4.023541 11.137994 17 C 6.151814 5.158410 5.132652 4.816326 11.375153 18 C 6.404327 5.818741 5.492193 5.078595 11.234354 19 C 5.611625 5.280380 4.688497 5.040899 11.465536 20 C 4.706014 4.194270 3.475003 4.543016 11.514139 21 C 5.781617 4.333142 3.758426 2.409430 9.954670 22 C 7.088228 5.394846 5.043145 1.300228 8.874959 23 C 9.193344 7.252284 7.176651 2.307780 7.766710 24 C 9.304814 7.565025 7.249220 1.377644 6.863801 25 C 10.633392 8.977553 8.575963 2.459426 5.388840 26 C 11.809311 10.034612 9.737909 3.740651 4.831592 27 C 13.045133 11.337285 10.973674 4.879268 3.508945 28 C 13.220989 11.686596 11.179090 5.072663 2.596051 29 C 12.191758 10.803096 10.192259 4.226008 3.509945 30 C 10.862980 9.428868 8.851606 2.840319 4.833522 31 C 14.583490 13.095670 12.551871 6.477383 1.157842 32 H 2.150951 2.100885 3.128705 8.576343 16.185362 33 H 2.151938 3.226384 2.129342 7.331537 14.509840 34 H 5.894299 4.218068 4.477546 4.119736 11.225368 35 H 7.448523 6.903215 6.570974 5.474349 10.937190 36 H 6.026708 4.879630 4.034414 2.564799 9.715335 37 H 10.052088 8.029075 8.068968 3.350891 7.730581 38 H 11.846409 9.943390 9.782251 4.094710 5.635358 39 H 13.955865 12.175952 11.877078 5.844904 3.487277 40 H 12.514659 11.283037 10.572282 4.860805 3.489033 41 H 10.086267 8.803274 8.125967 2.466298 5.652425 42 H 3.931494 3.305283 2.069411 4.941670 12.124000 43 H 4.147416 2.789982 2.085687 5.107597 12.423547 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062561 3.620616 1.516421 0.000000 15 C 4.651654 4.123912 2.679833 1.556806 0.000000 16 C 5.054769 5.058663 3.892845 2.587051 1.483644 17 C 5.768398 5.749583 4.984896 3.820856 2.456184 18 C 6.323621 5.872461 5.296601 4.363458 2.818343 19 C 5.754458 4.921021 4.476763 3.858975 2.417106 20 C 4.815787 3.857233 3.150640 2.663620 1.473781 21 C 5.482137 4.792820 2.596565 1.471411 1.575567 22 C 6.616658 6.176477 3.879162 2.616941 2.673205 23 C 8.507458 8.404661 6.080721 4.784809 4.870149 24 C 8.802689 8.378493 6.030828 4.829511 4.729996 25 C 10.203435 9.648874 7.307362 6.184195 5.974185 26 C 11.285934 10.868875 8.483737 7.328115 7.195636 27 C 12.579607 12.061616 9.688019 8.579706 8.374947 28 C 12.891494 12.166955 9.866489 8.845754 8.518947 29 C 11.965868 11.099469 8.883871 7.933783 7.525697 30 C 10.599850 9.794761 7.556442 6.562998 6.190461 31 C 14.291724 13.506373 11.228337 10.243973 9.882105 32 H 1.080276 3.135951 4.463153 4.879596 5.419899 33 H 3.151397 1.080335 2.874136 4.065700 4.433475 34 H 5.149538 5.491354 4.171492 2.767697 2.225736 35 H 7.391362 6.921475 6.321630 5.349440 3.795237 36 H 5.952340 4.887299 2.759252 2.183889 2.210241 37 H 9.278934 9.327619 7.024233 5.724510 5.841904 38 H 11.210049 10.980671 8.580056 7.379475 7.366650 39 H 13.431722 13.001140 10.602658 9.474142 9.315725 40 H 12.398637 11.382400 9.272072 8.418286 7.928000 41 H 9.924896 8.984275 6.846232 5.938454 5.481036 42 H 4.144444 2.665436 1.087237 2.176437 2.903288 43 H 3.897865 3.170896 1.093514 2.117905 3.548657 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729868 4.052053 3.624828 2.650157 22 C 3.092653 4.134998 4.649171 4.579691 3.878130 23 C 4.718188 5.569378 6.306978 6.611219 6.137370 24 C 4.833677 5.573156 6.001633 6.182310 5.779585 25 C 6.094641 6.660890 6.900894 7.105770 6.849888 26 C 7.172706 7.727952 8.082048 8.395359 8.157403 27 C 8.381213 8.833751 9.054950 9.369061 9.222037 28 C 8.656434 9.010036 9.005312 9.230068 9.167992 29 C 7.797993 8.124637 7.972018 8.083515 8.035552 30 C 6.483495 6.908566 6.851616 6.937760 6.793215 31 C 10.024015 10.306535 10.218741 10.447854 10.453096 32 H 5.582338 6.220319 6.902707 6.486665 5.656846 33 H 5.540262 6.146048 6.023106 4.903339 3.887692 34 H 1.082934 2.109718 3.401741 3.833868 3.432954 35 H 3.302324 2.193598 1.088351 2.161546 3.331127 36 H 3.478587 4.385013 4.368124 3.693190 2.727973 37 H 5.536803 6.330091 7.157591 7.569100 7.140500 38 H 7.225895 7.855941 8.393538 8.769890 8.468429 39 H 9.246917 9.701239 9.994675 10.366051 10.219136 40 H 8.292915 8.531311 8.197481 8.227226 8.255049 41 H 5.928108 6.327278 6.119190 6.070543 5.927807 42 H 4.310611 5.248962 5.263812 4.244435 2.945130 43 H 4.673819 5.869452 6.282769 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539774 1.475097 0.000000 26 C 6.097848 4.721800 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207907 4.267768 2.792790 29 C 6.488537 5.517926 4.953512 3.764532 2.421822 30 C 5.127001 4.131784 3.772282 2.485395 1.400516 31 C 8.830995 7.726968 6.621926 5.705964 4.230998 32 H 6.309962 7.333520 9.053358 9.471156 10.902309 33 H 5.002887 6.454103 8.788202 8.598628 9.772780 34 H 2.964929 3.067705 4.270520 4.687954 6.036487 35 H 4.858400 5.260314 6.671317 6.278243 6.992087 36 H 1.085505 2.130842 4.485785 3.910166 4.942615 37 H 4.931544 3.482846 1.080084 2.212078 2.944516 38 H 6.292706 4.840155 2.723308 2.734310 2.161994 39 H 8.227900 6.868877 5.068889 4.654642 3.406432 40 H 6.951288 6.156306 5.896652 4.634809 3.406415 41 H 4.470460 3.733065 4.038158 2.675449 2.146506 42 H 2.751657 4.144002 6.479124 6.199320 7.343166 43 H 3.081660 4.108576 6.086780 6.124501 7.397235 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438209 2.456061 3.723434 32 H 11.922999 13.244601 13.629698 12.757665 11.381145 33 H 11.050513 12.173475 12.159549 11.018954 9.769887 34 H 6.968386 8.247910 8.695359 7.980232 6.649355 35 H 8.122147 8.978909 8.848280 7.832955 6.838909 36 H 6.261123 7.325522 7.309325 6.224361 4.934109 37 H 2.912920 4.246634 5.282464 5.310202 4.312057 38 H 1.084622 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601386 9.716058 9.741283 8.657744 7.390715 43 H 8.486366 9.700947 9.954411 9.052032 7.739493 31 32 33 34 35 31 C 0.000000 32 H 15.043794 0.000000 33 H 13.450379 4.167248 0.000000 34 H 10.092818 5.545536 6.112553 0.000000 35 H 9.976077 7.940932 7.014287 4.185935 0.000000 36 H 8.628593 6.877396 4.862726 3.975744 5.102224 37 H 6.624869 9.745700 9.765948 4.961054 7.463572 38 H 4.587227 11.773288 11.260096 6.861036 8.498061 39 H 2.673161 14.057181 13.151632 9.032889 9.902094 40 H 2.673734 13.235319 11.204427 8.595504 7.992839 41 H 4.601418 10.754039 8.888957 6.245440 6.144694 42 H 11.049378 5.193822 2.567971 4.796050 6.230212 43 H 11.315260 4.804203 3.524008 4.760389 7.290841 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610025 2.252478 0.000000 39 H 8.324515 4.699807 2.461203 0.000000 40 H 6.547600 6.332084 4.958370 4.300149 0.000000 41 H 4.131953 4.784581 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828703 10.682546 8.926450 43 H 3.233020 6.967311 8.513394 10.567631 9.494050 41 42 43 41 H 0.000000 42 H 6.576262 0.000000 43 H 7.116816 1.781175 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266073 0.0637128 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3982276781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000025 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2120 406. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3300 2685. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000775 -0.000000148 -0.000000589 2 9 -0.000000282 0.000000338 0.000000372 3 9 -0.000000573 0.000001454 0.000000458 4 8 0.000000197 0.000000994 -0.000000343 5 1 0.000000379 0.000001327 -0.000001015 6 7 -0.000000855 0.000002608 0.000000137 7 7 0.000000040 0.000001800 -0.000000705 8 7 -0.000000027 0.000002169 -0.000000214 9 7 0.000000186 -0.000000323 0.000000035 10 7 0.000000409 -0.000003386 0.000001005 11 6 0.000000122 0.000002812 -0.000001304 12 6 -0.000000523 0.000002475 -0.000000784 13 6 0.000000063 0.000001573 -0.000000501 14 6 -0.000000113 0.000000183 -0.000000222 15 6 -0.000000446 0.000001360 0.000000466 16 6 0.000000145 0.000000245 0.000000203 17 6 -0.000000649 0.000000127 0.000000503 18 6 -0.000000966 0.000000857 0.000000739 19 6 -0.000000737 0.000000243 0.000001116 20 6 -0.000000918 0.000000968 0.000000481 21 6 0.000000048 0.000000565 -0.000000610 22 6 -0.000000118 -0.000000205 -0.000000340 23 6 0.000000296 -0.000001154 -0.000000483 24 6 0.000000629 -0.000001116 -0.000000255 25 6 0.000000332 -0.000001736 -0.000000056 26 6 0.000000518 -0.000002166 0.000000240 27 6 0.000000661 -0.000002893 -0.000000222 28 6 0.000000407 -0.000002156 0.000000783 29 6 0.000000180 -0.000002123 0.000000373 30 6 0.000000147 -0.000000935 0.000000675 31 6 0.000000358 -0.000003262 0.000000098 32 1 -0.000000128 0.000002603 -0.000000668 33 1 -0.000000700 0.000002261 0.000000046 34 1 0.000000032 0.000000532 -0.000000176 35 1 -0.000001048 0.000000057 0.000001067 36 1 -0.000000166 0.000000280 0.000000164 37 1 0.000000991 -0.000001176 -0.000000757 38 1 0.000001002 -0.000001930 -0.000000501 39 1 0.000000945 -0.000002858 -0.000000130 40 1 -0.000000122 -0.000002070 0.000000968 41 1 -0.000000131 -0.000001249 0.000000675 42 1 -0.000000359 0.000001463 -0.000000120 43 1 -0.000000002 0.000001591 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001092 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 0.000000128 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 28 DE= 1.96D-11 DEPred=-3.96D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00220 0.00238 0.00626 0.00989 0.01120 Eigenvalues --- 0.01306 0.01493 0.01530 0.01689 0.01786 Eigenvalues --- 0.01803 0.01876 0.01916 0.02015 0.02087 Eigenvalues --- 0.02102 0.02146 0.02150 0.02182 0.02186 Eigenvalues --- 0.02206 0.02211 0.02225 0.02326 0.02377 Eigenvalues --- 0.02484 0.02513 0.02523 0.02571 0.02607 Eigenvalues --- 0.02928 0.03265 0.03385 0.04512 0.05144 Eigenvalues --- 0.05804 0.06093 0.06642 0.06885 0.07192 Eigenvalues --- 0.08439 0.08536 0.09138 0.10306 0.12482 Eigenvalues --- 0.13062 0.14440 0.15784 0.15802 0.15972 Eigenvalues --- 0.15998 0.16001 0.16008 0.16052 0.16082 Eigenvalues --- 0.16329 0.16727 0.17760 0.20086 0.21134 Eigenvalues --- 0.21987 0.22344 0.22672 0.22850 0.23757 Eigenvalues --- 0.23821 0.24097 0.24366 0.24613 0.25012 Eigenvalues --- 0.25140 0.25630 0.25990 0.27607 0.27927 Eigenvalues --- 0.28902 0.29729 0.30732 0.31531 0.32424 Eigenvalues --- 0.32920 0.33492 0.34311 0.34726 0.34884 Eigenvalues --- 0.34984 0.35156 0.35230 0.35296 0.35387 Eigenvalues --- 0.35417 0.35444 0.35567 0.35678 0.35945 Eigenvalues --- 0.36031 0.36073 0.37527 0.40274 0.41939 Eigenvalues --- 0.42485 0.42979 0.44882 0.45763 0.46480 Eigenvalues --- 0.46568 0.47669 0.48201 0.48918 0.49784 Eigenvalues --- 0.50552 0.51098 0.51957 0.52404 0.53595 Eigenvalues --- 0.54857 0.56136 0.56718 0.58530 0.62133 Eigenvalues --- 0.64568 0.67057 1.29733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.88471169D-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: 0.56864 0.43136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 -0.00000 0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 -0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 -0.00000 0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 0.00000 1.88738 A17 1.90339 -0.00000 -0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 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2.11693 A59 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10668 -0.00000 -0.00000 -0.00000 -0.00000 2.10668 A62 2.10013 0.00000 -0.00000 -0.00000 -0.00000 2.10013 A63 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 -0.00000 -0.00000 -0.00000 -0.00000 2.08754 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 0.00000 -0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 -0.00000 -0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 -0.00000 -0.00000 0.00000 0.00000 2.10293 A73 2.10575 -0.00000 -0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 -0.00000 0.00000 0.00000 2.07727 A75 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D3 -0.01098 -0.00000 -0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 0.00000 0.00000 0.00000 0.00000 3.12607 D5 -0.88906 0.00000 0.00001 -0.00000 0.00001 -0.88905 D6 1.65904 0.00000 0.00001 0.00000 0.00001 1.65905 D7 2.87904 -0.00000 0.00000 -0.00000 0.00000 2.87905 D8 -0.00721 0.00000 -0.00000 0.00000 0.00000 -0.00721 D9 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D10 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D11 -3.12832 -0.00000 -0.00000 -0.00000 -0.00000 -3.12832 D12 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D13 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D14 0.00512 -0.00000 -0.00000 0.00000 0.00000 0.00512 D15 -3.13629 0.00000 -0.00000 0.00000 0.00000 -3.13629 D16 -0.00357 0.00000 -0.00000 0.00000 0.00000 -0.00357 D17 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D18 -3.13758 0.00000 0.00000 0.00000 0.00001 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D55 -2.46148 -0.00000 -0.00001 0.00000 -0.00000 -2.46148 D56 0.53126 -0.00000 -0.00001 0.00000 -0.00001 0.53126 D57 1.25645 -0.00000 -0.00002 0.00000 -0.00001 1.25644 D58 -2.03399 -0.00000 -0.00001 -0.00000 -0.00002 -2.03401 D59 -0.19846 -0.00000 -0.00001 -0.00000 -0.00001 -0.19847 D60 -2.55350 -0.00000 -0.00001 -0.00000 -0.00001 -2.55350 D61 2.32443 0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 -0.00000 -0.00000 -0.00000 3.13609 D64 -0.20714 -0.00000 -0.00000 0.00000 -0.00000 -0.20715 D65 -0.02027 -0.00000 -0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 0.00000 -0.00000 0.00000 -0.00000 2.91968 D67 -2.82712 -0.00000 -0.00000 -0.00000 -0.00000 -2.82712 D68 0.52388 0.00000 -0.00000 0.00000 -0.00000 0.52388 D69 0.51188 -0.00000 -0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 -0.00000 -0.00000 -0.00000 -2.42030 D71 -0.27673 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 0.00000 0.00000 0.00000 0.00000 2.63959 D73 2.73174 -0.00000 0.00000 -0.00000 -0.00000 2.73174 D74 -0.25466 -0.00000 0.00000 -0.00000 0.00000 -0.25466 D75 -0.13187 -0.00000 -0.00001 -0.00000 -0.00001 -0.13188 D76 2.99686 -0.00000 -0.00001 -0.00000 -0.00001 2.99685 D77 1.18586 0.00000 -0.00000 0.00000 -0.00000 1.18585 D78 -1.96860 -0.00000 -0.00001 -0.00000 -0.00001 -1.96861 D79 -2.74629 0.00000 -0.00000 0.00000 -0.00000 -2.74629 D80 0.38244 -0.00000 -0.00001 0.00000 -0.00001 0.38244 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D83 -3.12600 -0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 -3.01288 0.00000 -0.00000 -0.00000 -0.00001 -3.01288 D86 0.12954 -0.00000 -0.00001 -0.00000 -0.00001 0.12953 D87 0.13706 0.00000 -0.00001 -0.00000 -0.00001 0.13705 D88 -3.00371 -0.00000 -0.00001 -0.00000 -0.00001 -3.00372 D89 -3.13345 -0.00000 -0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 -0.00000 -0.00000 -0.00000 0.01755 D91 0.00731 -0.00000 -0.00000 0.00000 -0.00000 0.00731 D92 -3.12487 0.00000 -0.00000 -0.00000 -0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13498 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.219392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602512 5.320571 7.275795 2 9 0 -1.119159 7.952037 3.828837 3 9 0 3.884849 9.618820 3.853058 4 8 0 3.103398 5.632186 4.900494 5 1 0 3.261713 5.388480 3.966743 6 7 0 5.284389 7.423981 0.958184 7 7 0 4.383080 6.024215 2.473703 8 7 0 4.961324 7.076817 3.091386 9 7 0 2.044164 7.546158 8.476810 10 7 0 -0.357464 9.391277 15.466265 11 6 0 4.599613 6.279319 1.195770 12 6 0 5.489945 7.900229 2.173449 13 6 0 4.931849 7.178740 4.542054 14 6 0 3.527096 6.935595 5.058854 15 6 0 2.413299 8.014036 4.917159 16 6 0 1.054579 7.524845 4.576909 17 6 0 0.110747 8.382446 4.145556 18 6 0 0.345736 9.813700 4.261826 19 6 0 1.634882 10.188161 4.203262 20 6 0 2.660069 9.353688 4.354606 21 6 0 3.056723 7.588223 6.290875 22 6 0 2.273434 6.928333 7.355952 23 6 0 0.972453 5.537695 8.855441 24 6 0 1.307105 6.770667 9.344716 25 6 0 0.949173 7.317500 10.667126 26 6 0 0.335724 6.520331 11.642467 27 6 0 -0.004026 7.049156 12.877397 28 6 0 0.273109 8.393237 13.154173 29 6 0 0.890760 9.198533 12.191437 30 6 0 1.224897 8.659420 10.958112 31 6 0 -0.076186 8.946306 14.435012 32 1 0 4.250941 5.616879 0.416926 33 1 0 5.997899 8.817136 2.434957 34 1 0 0.823178 6.473126 4.691308 35 1 0 -0.477175 10.450434 4.581036 36 1 0 3.682838 8.380609 6.688898 37 1 0 0.394929 4.755507 9.325791 38 1 0 0.127391 5.474659 11.443546 39 1 0 -0.477898 6.429123 13.629901 40 1 0 1.103656 10.238278 12.413224 41 1 0 1.703067 9.273200 10.204121 42 1 0 5.311355 8.158865 4.820291 43 1 0 5.575033 6.403484 4.967573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949717 5.274358 0.000000 4 O 2.826980 4.935600 4.195359 0.000000 5 H 3.702349 5.077685 4.277499 0.977930 0.000000 6 N 7.608729 7.037395 3.893112 4.848614 4.157633 7 N 5.593457 5.985610 3.882272 2.771388 1.972509 8 N 5.645821 6.187255 2.863690 2.968454 2.550570 9 N 2.567241 5.636932 5.391023 4.192290 5.145746 10 N 9.353927 11.750801 12.365904 11.736433 12.702749 11 C 6.846058 6.514245 4.327162 4.047520 3.203414 12 C 6.913805 6.813461 2.889805 4.275090 3.806547 13 C 4.691547 6.141773 2.743158 2.421476 2.515029 14 C 3.350694 4.912615 2.963381 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918328 16 C 3.527469 2.338214 3.594318 2.807939 3.131740 17 C 4.625888 1.340982 3.982213 4.133983 4.350217 18 C 5.554431 2.408150 3.567967 5.049520 5.307783 19 C 5.756296 3.567238 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861274 3.279035 2.400295 3.206630 22 C 1.743979 4.999820 4.701664 2.897950 3.851569 23 C 1.714468 5.955723 7.082476 4.493491 5.400217 24 C 2.543713 6.140628 6.701869 4.926856 5.886725 25 C 3.989449 7.172366 7.768256 6.382399 7.346026 26 C 4.702340 8.075845 9.103396 7.341867 8.292119 27 C 6.078397 9.161613 10.157028 8.677261 9.634451 28 C 6.764903 9.439013 10.052734 9.151893 10.117766 29 C 6.301486 8.690604 8.869598 8.412636 9.369286 30 C 4.984974 7.538008 7.647065 7.027635 7.982914 31 C 8.198681 10.703612 11.319004 10.583014 11.549215 32 H 7.358401 6.777321 5.287396 4.628118 3.692145 33 H 7.414790 7.303686 2.668087 4.959931 4.646371 34 H 2.935186 2.589152 4.468991 2.439332 2.765485 35 H 6.156486 2.686993 4.499865 6.011494 6.322975 36 H 3.746470 5.605605 3.100962 3.329861 4.066979 37 H 2.445412 6.536572 8.110620 5.261903 6.110524 38 H 4.423786 8.104017 9.429108 7.189782 8.107650 39 H 6.777289 9.939383 11.171141 9.469072 10.413657 40 H 7.129227 9.157483 9.021929 9.036380 9.976011 41 H 4.920211 7.096102 6.724257 6.583795 7.511678 42 H 5.276450 6.509783 2.258744 3.356429 3.550297 43 H 4.720329 6.964693 3.799638 2.590054 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619979 6.142710 0.000000 10 N 15.690289 14.234344 13.666890 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192435 14.598437 13 C 3.609509 2.431492 1.454543 4.894489 12.337364 14 C 4.487994 2.871642 2.438829 3.775486 11.376924 15 C 4.925932 3.716168 3.271736 3.609194 10.993524 16 C 5.567463 4.213584 4.203590 4.023550 11.138021 17 C 6.151794 5.158408 5.132645 4.816351 11.375211 18 C 6.404304 5.818739 5.492187 5.078631 11.234429 19 C 5.611607 5.280380 4.688492 5.040923 11.465588 20 C 4.706008 4.194276 3.475003 4.543024 11.514161 21 C 5.781614 4.333145 3.758427 2.409430 9.954671 22 C 7.088226 5.394849 5.043146 1.300228 8.874959 23 C 9.193342 7.252287 7.176651 2.307780 7.766709 24 C 9.304812 7.565027 7.249219 1.377644 6.863800 25 C 10.633391 8.977555 8.575962 2.459426 5.388839 26 C 11.809308 10.034613 9.737907 3.740651 4.831591 27 C 13.045131 11.337286 10.973672 4.879268 3.508944 28 C 13.220988 11.686598 11.179088 5.072663 2.596050 29 C 12.191759 10.803099 10.192257 4.226008 3.509945 30 C 10.862981 9.428872 8.851605 2.840320 4.833521 31 C 14.583489 13.095671 12.551867 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576346 16.185367 33 H 2.151938 3.226383 2.129342 7.331534 14.509834 34 H 5.894298 4.218080 4.477550 4.119736 11.225383 35 H 7.448496 6.903213 6.570968 5.474397 10.937292 36 H 6.026706 4.879632 4.034414 2.564798 9.715331 37 H 10.052085 8.029077 8.068968 3.350892 7.730581 38 H 11.846405 9.943390 9.782250 4.094711 5.635357 39 H 13.955862 12.175952 11.877076 5.844905 3.487276 40 H 12.514660 11.283041 10.572280 4.860805 3.489032 41 H 10.086269 8.803280 8.125967 2.466298 5.652424 42 H 3.931495 3.305284 2.069411 4.941667 12.123989 43 H 4.147419 2.789979 2.085687 5.107590 12.423525 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620615 1.516421 0.000000 15 C 4.651661 4.123911 2.679835 1.556809 0.000000 16 C 5.054771 5.058656 3.892844 2.587050 1.483644 17 C 5.768388 5.749566 4.984892 3.820855 2.456185 18 C 6.323608 5.872442 5.296601 4.363461 2.818345 19 C 5.754450 4.921005 4.476761 3.858976 2.417106 20 C 4.815789 3.857225 3.150639 2.663621 1.473781 21 C 5.482138 4.792819 2.596565 1.471410 1.575565 22 C 6.616659 6.176476 3.879162 2.616941 2.673205 23 C 8.507459 8.404660 6.080720 4.784809 4.870151 24 C 8.802690 8.378492 6.030825 4.829511 4.729999 25 C 10.203437 9.648872 7.307357 6.184194 5.974190 26 C 11.285934 10.868873 8.483733 7.328114 7.195640 27 C 12.579608 12.061614 9.688012 8.579704 8.374953 28 C 12.891497 12.166952 9.866481 8.845753 8.518956 29 C 11.965872 11.099467 8.883863 7.933782 7.525708 30 C 10.599855 9.794759 7.556435 6.562998 6.190471 31 C 14.291727 13.506370 11.228327 10.243971 9.882115 32 H 1.080276 3.135951 4.463153 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065698 4.433470 34 H 5.149545 5.491352 4.171493 2.767696 2.225735 35 H 7.391347 6.921455 6.321633 5.349447 3.795241 36 H 5.952340 4.887298 2.759250 2.183888 2.210241 37 H 9.278934 9.327618 7.024232 5.724509 5.841906 38 H 11.210048 10.980668 8.580053 7.379473 7.366651 39 H 13.431722 13.001137 10.602652 9.474140 9.315730 40 H 12.398643 11.382398 9.272062 8.418285 7.928014 41 H 9.924902 8.984274 6.846225 5.938455 5.481048 42 H 4.144445 2.665438 1.087237 2.176438 2.903288 43 H 3.897866 3.170901 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361431 1.330511 0.000000 21 C 2.636337 3.729873 4.052066 3.624836 2.650159 22 C 3.092655 4.135010 4.649191 4.579703 3.878133 23 C 4.718193 5.569395 6.307003 6.611234 6.137375 24 C 4.833688 5.573183 6.001670 6.182334 5.779594 25 C 6.094657 6.660927 6.900943 7.105803 6.849901 26 C 7.172719 7.727985 8.082093 8.395388 8.157414 27 C 8.381230 8.833792 9.055003 9.369097 9.222051 28 C 8.656457 9.010087 9.005377 9.230113 9.168011 29 C 7.798019 8.124692 7.972089 8.083564 8.035574 30 C 6.483519 6.908616 6.851681 6.937805 6.793234 31 C 10.024040 10.306590 10.218811 10.447902 10.453117 32 H 5.582341 6.220309 6.902695 6.486658 5.656849 33 H 5.540252 6.146029 6.023084 4.903319 3.887680 34 H 1.082934 2.109717 3.401741 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478589 4.385024 4.368144 3.693204 2.727978 37 H 5.536809 6.330109 7.157616 7.569115 7.140505 38 H 7.225901 7.855964 8.393572 8.769911 8.468436 39 H 9.246932 9.701277 9.994726 10.366085 10.219149 40 H 8.292946 8.531372 8.197560 8.227282 8.255074 41 H 5.928135 6.327332 6.119260 6.070593 5.927829 42 H 4.310610 5.248960 5.263813 4.244434 2.945129 43 H 4.673818 5.869448 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309963 7.333521 9.053358 9.471158 10.902311 33 H 5.002884 6.454100 8.788200 8.598625 9.772776 34 H 2.964924 3.067700 4.270517 4.687954 6.036492 35 H 4.858419 5.260342 6.671354 6.278295 6.992155 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482846 1.080084 2.212079 2.944516 38 H 6.292707 4.840155 2.723305 2.734310 2.161994 39 H 8.227901 6.868877 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896653 4.634810 3.406416 41 H 4.470461 3.733066 4.038159 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199317 7.343160 43 H 3.081659 4.108573 6.086777 6.124493 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244602 13.629702 12.757671 11.381151 33 H 11.050510 12.173471 12.159544 11.018949 9.769883 34 H 6.968389 8.247916 8.695371 7.980247 6.649368 35 H 8.122211 8.978984 8.848370 7.833051 6.838997 36 H 6.261122 7.325520 7.309322 6.224358 4.934106 37 H 2.912919 4.246633 5.282464 5.310203 4.312059 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601382 9.716052 9.741275 8.657734 7.390706 43 H 8.486355 9.700933 9.954393 9.052012 7.739476 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450373 4.167248 0.000000 34 H 10.092831 5.545545 6.112549 0.000000 35 H 9.976174 7.940916 7.014264 4.185935 0.000000 36 H 8.628590 6.877397 4.862724 3.975741 5.102251 37 H 6.624869 9.745700 9.765946 4.961052 7.463608 38 H 4.587227 11.773286 11.260094 6.861033 8.498111 39 H 2.673161 14.057182 13.151628 9.032893 9.902166 40 H 2.673733 13.235327 11.204422 8.595523 7.992947 41 H 4.601418 10.754047 8.888953 6.245455 6.144787 42 H 11.049368 5.193823 2.567973 4.796049 6.230217 43 H 11.315239 4.804202 3.524014 4.760388 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610025 2.252475 0.000000 39 H 8.324514 4.699806 2.461203 0.000000 40 H 6.547596 6.332086 4.958371 4.300149 0.000000 41 H 4.131949 4.784583 4.295095 4.957958 2.484111 42 H 2.488560 7.486896 8.828701 10.682540 8.926439 43 H 3.233015 6.967307 8.513387 10.567618 9.494028 41 42 43 41 H 0.000000 42 H 6.576253 0.000000 43 H 7.116799 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972901479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000011 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2343 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000000278 -0.000000651 2 9 -0.000000307 0.000000218 0.000000479 3 9 -0.000000724 0.000001485 0.000000496 4 8 0.000000316 0.000000938 -0.000000735 5 1 0.000000276 0.000001235 -0.000000822 6 7 -0.000000434 0.000002734 -0.000000421 7 7 -0.000000109 0.000002140 -0.000000701 8 7 -0.000000106 0.000001835 -0.000000491 9 7 0.000000156 -0.000000507 0.000000045 10 7 0.000000285 -0.000003369 0.000000864 11 6 -0.000000206 0.000002483 -0.000000613 12 6 -0.000000626 0.000002412 -0.000000169 13 6 -0.000000094 0.000001466 -0.000000405 14 6 -0.000000058 0.000000864 -0.000000322 15 6 -0.000000214 0.000000735 0.000000126 16 6 -0.000000207 0.000000489 0.000000020 17 6 -0.000000532 0.000000438 0.000000372 18 6 -0.000000797 0.000000417 0.000000978 19 6 -0.000000924 0.000000705 0.000000971 20 6 -0.000000847 0.000000967 0.000000451 21 6 0.000000043 0.000000440 -0.000000138 22 6 0.000000162 -0.000000158 -0.000000256 23 6 0.000000667 -0.000000963 -0.000000554 24 6 0.000000440 -0.000001019 -0.000000198 25 6 0.000000424 -0.000001546 0.000000008 26 6 0.000000726 -0.000002047 -0.000000103 27 6 0.000000714 -0.000002367 0.000000087 28 6 0.000000345 -0.000002460 0.000000557 29 6 -0.000000007 -0.000002109 0.000000737 30 6 0.000000077 -0.000001494 0.000000460 31 6 0.000000475 -0.000003215 0.000000342 32 1 -0.000000127 0.000002655 -0.000000839 33 1 -0.000000700 0.000002407 0.000000037 34 1 0.000000069 0.000000368 -0.000000242 35 1 -0.000000911 0.000000059 0.000001203 36 1 -0.000000214 0.000000438 0.000000137 37 1 0.000000933 -0.000001217 -0.000000763 38 1 0.000001006 -0.000002014 -0.000000499 39 1 0.000000952 -0.000002860 -0.000000162 40 1 -0.000000180 -0.000002083 0.000000933 41 1 -0.000000124 -0.000001191 0.000000581 42 1 -0.000000339 0.000001455 -0.000000104 43 1 0.000000099 0.000001513 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000064 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 29 DE= -2.05D-11 DEPred=-3.22D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00340 0.00387 0.01018 0.01122 Eigenvalues --- 0.01297 0.01500 0.01532 0.01699 0.01788 Eigenvalues --- 0.01805 0.01868 0.01916 0.02003 0.02080 Eigenvalues --- 0.02100 0.02144 0.02150 0.02182 0.02196 Eigenvalues --- 0.02205 0.02215 0.02222 0.02344 0.02381 Eigenvalues --- 0.02448 0.02505 0.02521 0.02600 0.02661 Eigenvalues --- 0.02980 0.03250 0.03415 0.04467 0.05210 Eigenvalues --- 0.05793 0.06100 0.06608 0.06855 0.07194 Eigenvalues --- 0.08467 0.08651 0.09125 0.10303 0.12620 Eigenvalues --- 0.12995 0.14438 0.15792 0.15862 0.15978 Eigenvalues --- 0.15997 0.16001 0.16008 0.16068 0.16090 Eigenvalues --- 0.16331 0.16719 0.17759 0.20143 0.21174 Eigenvalues --- 0.22001 0.22329 0.22690 0.22893 0.23765 Eigenvalues --- 0.23825 0.24162 0.24351 0.24662 0.25012 Eigenvalues --- 0.25139 0.25596 0.26009 0.27739 0.28034 Eigenvalues --- 0.29309 0.29789 0.30949 0.31644 0.32869 Eigenvalues --- 0.33054 0.33583 0.34319 0.34718 0.34888 Eigenvalues --- 0.34987 0.35162 0.35229 0.35296 0.35398 Eigenvalues --- 0.35422 0.35448 0.35568 0.35679 0.35945 Eigenvalues --- 0.36037 0.36108 0.37860 0.40579 0.42017 Eigenvalues --- 0.42502 0.43794 0.44945 0.45778 0.46433 Eigenvalues --- 0.46573 0.47651 0.48222 0.49080 0.49806 Eigenvalues --- 0.50703 0.51371 0.51974 0.52407 0.53459 Eigenvalues --- 0.54718 0.55941 0.56767 0.58534 0.62087 Eigenvalues --- 0.64613 0.67579 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.06031428D-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: 0.55697 0.44303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12487 D93 3.13498 -0.00000 -0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.026246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602527 5.320560 7.275801 2 9 0 -1.119155 7.952051 3.828853 3 9 0 3.884861 9.618819 3.853073 4 8 0 3.103396 5.632181 4.900491 5 1 0 3.261705 5.388479 3.966737 6 7 0 5.284375 7.423989 0.958178 7 7 0 4.383064 6.024220 2.473693 8 7 0 4.961319 7.076814 3.091380 9 7 0 2.044170 7.546152 8.476810 10 7 0 -0.357492 9.391291 15.466249 11 6 0 4.599593 6.279330 1.195761 12 6 0 5.489939 7.900229 2.173445 13 6 0 4.931853 7.178729 4.542049 14 6 0 3.527100 6.935588 5.058853 15 6 0 2.413307 8.014033 4.917164 16 6 0 1.054584 7.524848 4.576917 17 6 0 0.110754 8.382454 4.145569 18 6 0 0.345749 9.813706 4.261845 19 6 0 1.634895 10.188165 4.203278 20 6 0 2.660079 9.353687 4.354617 21 6 0 3.056733 7.588214 6.290877 22 6 0 2.273444 6.928325 7.355955 23 6 0 0.972465 5.537687 8.855446 24 6 0 1.307112 6.770661 9.344718 25 6 0 0.949175 7.317498 10.667125 26 6 0 0.335740 6.520327 11.642472 27 6 0 -0.004016 7.049155 12.877399 28 6 0 0.273097 8.393243 13.154164 29 6 0 0.890733 9.198542 12.191421 30 6 0 1.224878 8.659424 10.958100 31 6 0 -0.076207 8.946316 14.434999 32 1 0 4.250913 5.616897 0.416914 33 1 0 5.997901 8.817132 2.434956 34 1 0 0.823179 6.473130 4.691314 35 1 0 -0.477159 10.450442 4.581059 36 1 0 3.682851 8.380599 6.688901 37 1 0 0.394942 4.755499 9.325797 38 1 0 0.127424 5.474649 11.443561 39 1 0 -0.477877 6.429120 13.629908 40 1 0 1.103612 10.238292 12.413199 41 1 0 1.703036 9.273206 10.204103 42 1 0 5.311365 8.158850 4.820289 43 1 0 5.575034 6.403466 4.967559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119936 0.000000 3 F 5.949718 5.274361 0.000000 4 O 2.826980 4.935600 4.195360 0.000000 5 H 3.702349 5.077681 4.277501 0.977930 0.000000 6 N 7.608730 7.037387 3.893113 4.848615 4.157635 7 N 5.593458 5.985600 3.882272 2.771388 1.972510 8 N 5.645821 6.187251 2.863691 2.968455 2.550572 9 N 2.567242 5.636922 5.391014 4.192291 5.145746 10 N 9.353927 11.750767 12.365887 11.736435 12.702750 11 C 6.846060 6.514234 4.327163 4.047522 3.203416 12 C 6.913805 6.813456 2.889806 4.275091 3.806549 13 C 4.691546 6.141773 2.743158 2.421475 2.515029 14 C 3.350695 4.912615 2.963380 1.379664 1.912250 15 C 3.670875 3.696830 2.423448 2.479863 2.918326 16 C 3.527478 2.338214 3.594319 2.807939 3.131737 17 C 4.625898 1.340982 3.982215 4.133983 4.350214 18 C 5.554438 2.408150 3.567968 5.049519 5.307780 19 C 5.756303 3.567239 2.347157 4.837312 5.073406 20 C 5.090957 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861274 3.279031 2.400295 3.206630 22 C 1.743979 4.999819 4.701660 2.897950 3.851569 23 C 1.714468 5.955726 7.082473 4.493492 5.400218 24 C 2.543713 6.140621 6.701862 4.926858 5.886725 25 C 3.989449 7.172351 7.768245 6.382400 7.346026 26 C 4.702341 8.075841 9.103387 7.341869 8.292120 27 C 6.078398 9.161601 10.157017 8.677263 9.634452 28 C 6.764903 9.438985 10.052720 9.151895 10.117766 29 C 6.301485 8.690566 8.869582 8.412638 9.369285 30 C 4.984973 7.537973 7.647049 7.027636 7.982913 31 C 8.198681 10.703581 11.318988 10.583016 11.549215 32 H 7.358403 6.777308 5.287396 4.628119 3.692148 33 H 7.414789 7.303683 2.668088 4.959932 4.646373 34 H 2.935196 2.589152 4.468994 2.439332 2.765481 35 H 6.156494 2.686993 4.499865 6.011493 6.322971 36 H 3.746470 5.605603 3.100954 3.329861 4.066979 37 H 2.445412 6.536576 8.110618 5.261904 6.110525 38 H 4.423787 8.104027 9.429102 7.189784 8.107652 39 H 6.777290 9.939378 11.171131 9.469074 10.413658 40 H 7.129226 9.157434 9.021910 9.036381 9.976010 41 H 4.920210 7.096057 6.724239 6.583797 7.511677 42 H 5.276448 6.509785 2.258745 3.356428 3.550298 43 H 4.720326 6.964692 3.799639 2.590052 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619979 6.142711 0.000000 10 N 15.690285 14.234344 13.666892 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819764 15.424131 12 C 1.321338 2.198802 1.341661 7.192434 14.598436 13 C 3.609509 2.431492 1.454543 4.894492 12.337372 14 C 4.487994 2.871641 2.438828 3.775486 11.376924 15 C 4.925927 3.716161 3.271733 3.609190 10.993514 16 C 5.567457 4.213576 4.203586 4.023543 11.138003 17 C 6.151786 5.158399 5.132640 4.816342 11.375183 18 C 6.404295 5.818729 5.492181 5.078619 11.234396 19 C 5.611599 5.280373 4.688488 5.040914 11.465562 20 C 4.706002 4.194270 3.475000 4.543017 11.514144 21 C 5.781612 4.333143 3.758426 2.409430 9.954670 22 C 7.088225 5.394848 5.043146 1.300228 8.874959 23 C 9.193342 7.252288 7.176652 2.307780 7.766709 24 C 9.304811 7.565027 7.249220 1.377644 6.863800 25 C 10.633388 8.977555 8.575963 2.459426 5.388839 26 C 11.809307 10.034614 9.737908 3.740651 4.831591 27 C 13.045129 11.337286 10.973672 4.879268 3.508944 28 C 13.220985 11.686598 11.179090 5.072663 2.596050 29 C 12.191754 10.803099 10.192260 4.226008 3.509945 30 C 10.862977 9.428871 8.851607 2.840320 4.833521 31 C 14.583485 13.095671 12.551869 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576343 16.185361 33 H 2.151938 3.226383 2.129342 7.331533 14.509833 34 H 5.894295 4.218074 4.477547 4.119730 11.225367 35 H 7.448487 6.903202 6.570963 5.474384 10.937252 36 H 6.026704 4.879630 4.034413 2.564800 9.715334 37 H 10.052086 8.029079 8.068969 3.350892 7.730580 38 H 11.846405 9.943391 9.782249 4.094710 5.635357 39 H 13.955861 12.175953 11.877076 5.844904 3.487277 40 H 12.514655 11.283040 10.572283 4.860805 3.489032 41 H 10.086264 8.803278 8.125970 2.466299 5.652424 42 H 3.931495 3.305284 2.069411 4.941670 12.123997 43 H 4.147419 2.789980 2.085688 5.107599 12.423544 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620614 1.516421 0.000000 15 C 4.651654 4.123907 2.679835 1.556809 0.000000 16 C 5.054763 5.058652 3.892843 2.587050 1.483643 17 C 5.768378 5.749561 4.984892 3.820855 2.456185 18 C 6.323597 5.872436 5.296600 4.363460 2.818344 19 C 5.754441 4.921000 4.476762 3.858977 2.417107 20 C 4.815782 3.857222 3.150640 2.663621 1.473781 21 C 5.482135 4.792817 2.596566 1.471410 1.575566 22 C 6.616658 6.176475 3.879163 2.616941 2.673205 23 C 8.507460 8.404660 6.080721 4.784810 4.870152 24 C 8.802689 8.378491 6.030828 4.829511 4.729997 25 C 10.203435 9.648871 7.307362 6.184195 5.974186 26 C 11.285934 10.868872 8.483735 7.328114 7.195638 27 C 12.579607 12.061612 9.688016 8.579705 8.374949 28 C 12.891494 12.166951 9.866488 8.845753 8.518948 29 C 11.965868 11.099466 8.883872 7.933783 7.525696 30 C 10.599851 9.794758 7.556444 6.562999 6.190461 31 C 14.291724 13.506368 11.228335 10.243972 9.882106 32 H 1.080276 3.135951 4.463153 4.879595 5.419899 33 H 3.151398 1.080335 2.874137 4.065697 4.433468 34 H 5.149539 5.491350 4.171492 2.767696 2.225735 35 H 7.391335 6.921449 6.321633 5.349446 3.795240 36 H 5.952338 4.887296 2.759251 2.183888 2.210241 37 H 9.278935 9.327618 7.024233 5.724510 5.841907 38 H 11.210049 10.980667 8.580051 7.379473 7.366653 39 H 13.431722 13.001136 10.602654 9.474140 9.315729 40 H 12.398637 11.382397 9.272074 8.418287 7.927999 41 H 9.924897 8.984273 6.846236 5.938456 5.481033 42 H 4.144445 2.665437 1.087237 2.176438 2.903291 43 H 3.897866 3.170901 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636338 3.729874 4.052064 3.624836 2.650158 22 C 3.092655 4.135009 4.649189 4.579702 3.878131 23 C 4.718195 5.569397 6.307003 6.611235 6.137374 24 C 4.833683 5.573176 6.001662 6.182327 5.779589 25 C 6.094648 6.660914 6.900927 7.105790 6.849892 26 C 7.172717 7.727981 8.082086 8.395383 8.157409 27 C 8.381224 8.833782 9.054990 9.369086 9.222043 28 C 8.656443 9.010064 9.005351 9.230092 9.167997 29 C 7.797998 8.124660 7.972052 8.083536 8.035556 30 C 6.483500 6.908586 6.851648 6.937780 6.793217 31 C 10.024024 10.306564 10.218781 10.447879 10.453101 32 H 5.582331 6.220297 6.902681 6.486647 5.656841 33 H 5.540250 6.146026 6.023081 4.903316 3.887678 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478588 4.385022 4.368141 3.693202 2.727974 37 H 5.536812 6.330112 7.157618 7.569118 7.140505 38 H 7.225907 7.855971 8.393577 8.769914 8.468436 39 H 9.246930 9.701272 9.994718 10.366078 10.219143 40 H 8.292919 8.531331 8.197513 8.227246 8.255051 41 H 5.928109 6.327293 6.119216 6.070559 5.927807 42 H 4.310612 5.248962 5.263816 4.244438 2.945132 43 H 4.673817 5.869448 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131785 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309960 7.333520 9.053359 9.471157 10.902309 33 H 5.002883 6.454099 8.788200 8.598624 9.772775 34 H 2.964924 3.067700 4.270519 4.687951 6.036485 35 H 4.858418 5.260340 6.671354 6.278285 6.992136 36 H 1.085505 2.130842 4.485784 3.910166 4.942615 37 H 4.931545 3.482846 1.080084 2.212078 2.944516 38 H 6.292706 4.840154 2.723308 2.734310 2.161994 39 H 8.227900 6.868876 5.068889 4.654642 3.406431 40 H 6.951289 6.156307 5.896652 4.634809 3.406415 41 H 4.470462 3.733066 4.038158 2.675450 2.146507 42 H 2.751658 4.144002 6.479123 6.199319 7.343164 43 H 3.081662 4.108577 6.086779 6.124500 7.397234 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244601 13.629698 12.757665 11.381145 33 H 11.050508 12.173469 12.159543 11.018949 9.769883 34 H 6.968388 8.247911 8.695358 7.980228 6.649350 35 H 8.122202 8.978968 8.848338 7.833007 6.838957 36 H 6.261121 7.325520 7.309324 6.224362 4.934110 37 H 2.912921 4.246634 5.282463 5.310202 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601382 9.716054 9.741281 8.657744 7.390716 43 H 8.486361 9.700942 9.954409 9.052033 7.739495 31 32 33 34 35 31 C 0.000000 32 H 15.043793 0.000000 33 H 13.450372 4.167248 0.000000 34 H 10.092817 5.545538 6.112548 0.000000 35 H 9.976136 7.940902 7.014261 4.185935 0.000000 36 H 8.628592 6.877394 4.862721 3.975741 5.102248 37 H 6.624868 9.745702 9.765946 4.961056 7.463610 38 H 4.587227 11.773289 11.260090 6.861040 8.498116 39 H 2.673161 14.057182 13.151625 9.032893 9.902157 40 H 2.673733 13.235319 11.204423 8.595499 7.992889 41 H 4.601418 10.754039 8.888955 6.245432 6.144735 42 H 11.049375 5.193823 2.567972 4.796050 6.230220 43 H 11.315257 4.804202 3.524014 4.760387 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610022 2.252480 0.000000 39 H 8.324513 4.699808 2.461203 0.000000 40 H 6.547602 6.332084 4.958371 4.300149 0.000000 41 H 4.131957 4.784580 4.295095 4.957958 2.484111 42 H 2.488561 7.486896 8.828697 10.682540 8.926452 43 H 3.233021 6.967308 8.513386 10.567624 9.494054 41 42 43 41 H 0.000000 42 H 6.576266 0.000000 43 H 7.116823 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266070 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3978072568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000003 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2270 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 1469. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000000202 -0.000000717 2 9 -0.000000348 0.000000217 0.000000436 3 9 -0.000000753 0.000001424 0.000000435 4 8 0.000000307 0.000000994 -0.000000682 5 1 0.000000311 0.000001243 -0.000000833 6 7 -0.000000560 0.000002716 -0.000000226 7 7 0.000000003 0.000001812 -0.000000667 8 7 -0.000000207 0.000001993 -0.000000370 9 7 0.000000255 -0.000000505 0.000000038 10 7 0.000000396 -0.000003425 0.000000913 11 6 -0.000000014 0.000002726 -0.000000748 12 6 -0.000000567 0.000002408 -0.000000559 13 6 -0.000000159 0.000001545 -0.000000398 14 6 -0.000000186 0.000000593 -0.000000199 15 6 -0.000000285 0.000001075 0.000000326 16 6 -0.000000138 0.000000448 0.000000090 17 6 -0.000000425 0.000000202 0.000000406 18 6 -0.000000840 0.000000708 0.000000801 19 6 -0.000000955 0.000000528 0.000000964 20 6 -0.000000704 0.000000904 0.000000592 21 6 0.000000012 0.000000496 -0.000000330 22 6 0.000000122 -0.000000166 -0.000000239 23 6 0.000000592 -0.000001012 -0.000000529 24 6 0.000000443 -0.000000996 -0.000000195 25 6 0.000000361 -0.000001569 -0.000000020 26 6 0.000000677 -0.000002068 -0.000000111 27 6 0.000000604 -0.000002657 -0.000000045 28 6 0.000000415 -0.000002442 0.000000528 29 6 0.000000224 -0.000002034 0.000000523 30 6 0.000000093 -0.000001426 0.000000453 31 6 0.000000300 -0.000003063 0.000000583 32 1 -0.000000100 0.000002624 -0.000000752 33 1 -0.000000709 0.000002373 0.000000058 34 1 0.000000067 0.000000404 -0.000000218 35 1 -0.000000969 0.000000057 0.000001152 36 1 -0.000000208 0.000000366 0.000000152 37 1 0.000000921 -0.000001200 -0.000000756 38 1 0.000000954 -0.000001966 -0.000000525 39 1 0.000000896 -0.000002846 -0.000000133 40 1 -0.000000105 -0.000002072 0.000000996 41 1 -0.000000085 -0.000001225 0.000000630 42 1 -0.000000344 0.000001481 -0.000000113 43 1 0.000000077 0.000001535 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000086 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 30 DE= 3.05D-11 DEPred=-2.03D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00231 0.00717 0.00975 0.01092 Eigenvalues --- 0.01315 0.01486 0.01530 0.01682 0.01789 Eigenvalues --- 0.01815 0.01879 0.01925 0.02019 0.02086 Eigenvalues --- 0.02103 0.02147 0.02150 0.02183 0.02191 Eigenvalues --- 0.02206 0.02210 0.02223 0.02345 0.02377 Eigenvalues --- 0.02488 0.02514 0.02520 0.02571 0.02609 Eigenvalues --- 0.02895 0.03257 0.03397 0.04590 0.05186 Eigenvalues --- 0.05788 0.06122 0.06645 0.06877 0.07219 Eigenvalues --- 0.08386 0.08645 0.09152 0.10232 0.12389 Eigenvalues --- 0.13086 0.14448 0.15719 0.15789 0.15976 Eigenvalues --- 0.15998 0.16001 0.16008 0.16074 0.16087 Eigenvalues --- 0.16350 0.16542 0.17779 0.20058 0.21096 Eigenvalues --- 0.21965 0.22355 0.22634 0.22834 0.23743 Eigenvalues --- 0.23795 0.24117 0.24359 0.24570 0.25011 Eigenvalues --- 0.25159 0.25670 0.25996 0.27390 0.28133 Eigenvalues --- 0.28563 0.29747 0.30556 0.31618 0.32330 Eigenvalues --- 0.32994 0.33494 0.34334 0.34726 0.34877 Eigenvalues --- 0.34985 0.35170 0.35235 0.35298 0.35391 Eigenvalues --- 0.35416 0.35446 0.35565 0.35680 0.35947 Eigenvalues --- 0.36037 0.36089 0.37568 0.40562 0.41986 Eigenvalues --- 0.42462 0.42705 0.44964 0.45766 0.46465 Eigenvalues --- 0.46591 0.47688 0.48161 0.48784 0.49926 Eigenvalues --- 0.50523 0.51160 0.51998 0.52420 0.53406 Eigenvalues --- 0.54702 0.55929 0.56734 0.58538 0.62066 Eigenvalues --- 0.64588 0.67316 1.29837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.77914838D-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: 0.44672 0.55328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 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=-1.686972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602515 5.320567 7.275796 2 9 0 -1.119160 7.952044 3.828850 3 9 0 3.884850 9.618820 3.853059 4 8 0 3.103397 5.632184 4.900491 5 1 0 3.261711 5.388479 3.966739 6 7 0 5.284389 7.423982 0.958181 7 7 0 4.383077 6.024216 2.473698 8 7 0 4.961324 7.076816 3.091383 9 7 0 2.044168 7.546154 8.476809 10 7 0 -0.357474 9.391284 15.466257 11 6 0 4.599611 6.279321 1.195766 12 6 0 5.489945 7.900228 2.173447 13 6 0 4.931850 7.178737 4.542051 14 6 0 3.527097 6.935592 5.058852 15 6 0 2.413302 8.014034 4.917161 16 6 0 1.054580 7.524846 4.576913 17 6 0 0.110747 8.382450 4.145566 18 6 0 0.345739 9.813703 4.261843 19 6 0 1.634885 10.188163 4.203275 20 6 0 2.660071 9.353688 4.354611 21 6 0 3.056727 7.588218 6.290875 22 6 0 2.273438 6.928329 7.355952 23 6 0 0.972454 5.537693 8.855441 24 6 0 1.307107 6.770664 9.344715 25 6 0 0.949174 7.317499 10.667125 26 6 0 0.335730 6.520330 11.642468 27 6 0 -0.004022 7.049156 12.877397 28 6 0 0.273105 8.393240 13.154168 29 6 0 0.890750 9.198537 12.191429 30 6 0 1.224890 8.659421 10.958106 31 6 0 -0.076194 8.946311 14.435006 32 1 0 4.250938 5.616883 0.416921 33 1 0 5.997901 8.817134 2.434956 34 1 0 0.823178 6.473127 4.691308 35 1 0 -0.477170 10.450436 4.581059 36 1 0 3.682844 8.380604 6.688899 37 1 0 0.394928 4.755506 9.325791 38 1 0 0.127404 5.474655 11.443552 39 1 0 -0.477889 6.429123 13.629903 40 1 0 1.103640 10.238284 12.413213 41 1 0 1.703055 9.273202 10.204112 42 1 0 5.311357 8.158861 4.820289 43 1 0 5.575034 6.403479 4.967568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949719 5.274357 0.000000 4 O 2.826982 4.935601 4.195360 0.000000 5 H 3.702350 5.077687 4.277500 0.977930 0.000000 6 N 7.608732 7.037403 3.893114 4.848615 4.157634 7 N 5.593460 5.985614 3.882273 2.771388 1.972510 8 N 5.645823 6.187259 2.863692 2.968455 2.550571 9 N 2.567241 5.636924 5.391022 4.192291 5.145746 10 N 9.353927 11.750779 12.365899 11.736434 12.702750 11 C 6.846062 6.514252 4.327163 4.047522 3.203415 12 C 6.913807 6.813466 2.889807 4.275091 3.806548 13 C 4.691549 6.141774 2.743160 2.421476 2.515029 14 C 3.350696 4.912615 2.963382 1.379664 1.912250 15 C 3.670872 3.696830 2.423448 2.479863 2.918328 16 C 3.527470 2.338214 3.594317 2.807940 3.131741 17 C 4.625887 1.340982 3.982213 4.133984 4.350219 18 C 5.554428 2.408150 3.567967 5.049520 5.307785 19 C 5.756294 3.567238 2.347157 4.837312 5.073409 20 C 5.090954 4.064926 1.349790 3.787363 4.029304 21 C 2.868282 4.861272 3.279036 2.400295 3.206630 22 C 1.743979 4.999816 4.701665 2.897950 3.851570 23 C 1.714468 5.955717 7.082477 4.493493 5.400219 24 C 2.543713 6.140619 6.701868 4.926858 5.886726 25 C 3.989449 7.172353 7.768254 6.382400 7.346027 26 C 4.702340 8.075837 9.103394 7.341869 8.292121 27 C 6.078397 9.161601 10.157025 8.677263 9.634453 28 C 6.764903 9.438994 10.052730 9.151895 10.117767 29 C 6.301485 8.690582 8.869594 8.412638 9.369286 30 C 4.984974 7.537987 7.647060 7.027636 7.982914 31 C 8.198681 10.703592 11.318999 10.583015 11.549216 32 H 7.358404 6.777330 5.287397 4.628119 3.692147 33 H 7.414792 7.303690 2.668090 4.959932 4.646372 34 H 2.935189 2.589152 4.468991 2.439332 2.765484 35 H 6.156480 2.686993 4.499865 6.011494 6.322976 36 H 3.746470 5.605603 3.100963 3.329861 4.066979 37 H 2.445412 6.536564 8.110621 5.261905 6.110526 38 H 4.423786 8.104015 9.429108 7.189784 8.107653 39 H 6.777290 9.939374 11.171139 9.469074 10.413659 40 H 7.129226 9.157457 9.021923 9.036381 9.976011 41 H 4.920210 7.096078 6.724252 6.583796 7.511678 42 H 5.276451 6.509783 2.258746 3.356429 3.550297 43 H 4.720331 6.964694 3.799640 2.590054 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188024 6.619980 6.142711 0.000000 10 N 15.690289 14.234345 13.666891 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424135 12 C 1.321338 2.198802 1.341661 7.192435 14.598437 13 C 3.609509 2.431492 1.454543 4.894489 12.337366 14 C 4.487995 2.871642 2.438829 3.775486 11.376924 15 C 4.925934 3.716167 3.271736 3.609192 10.993519 16 C 5.567466 4.213584 4.203591 4.023547 11.138012 17 C 6.151801 5.158411 5.132648 4.816344 11.375193 18 C 6.404312 5.818743 5.492190 5.078620 11.234404 19 C 5.611614 5.280384 4.688495 5.040914 11.465569 20 C 4.706011 4.194277 3.475004 4.543021 11.514151 21 C 5.781615 4.333145 3.758427 2.409430 9.954670 22 C 7.088228 5.394850 5.043147 1.300228 8.874959 23 C 9.193345 7.252289 7.176653 2.307780 7.766709 24 C 9.304813 7.565029 7.249221 1.377644 6.863800 25 C 10.633392 8.977556 8.575963 2.459426 5.388839 26 C 11.809310 10.034615 9.737908 3.740651 4.831591 27 C 13.045133 11.337287 10.973673 4.879268 3.508944 28 C 13.220988 11.686599 11.179089 5.072663 2.596050 29 C 12.191759 10.803100 10.192258 4.226008 3.509945 30 C 10.862981 9.428873 8.851606 2.840320 4.833521 31 C 14.583489 13.095672 12.551868 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185367 33 H 2.151938 3.226383 2.129342 7.331534 14.509833 34 H 5.894300 4.218080 4.477550 4.119735 11.225378 35 H 7.448506 6.903216 6.570972 5.474383 10.937260 36 H 6.026707 4.879632 4.034414 2.564798 9.715331 37 H 10.052089 8.029080 8.068971 3.350892 7.730580 38 H 11.846407 9.943392 9.782250 4.094710 5.635357 39 H 13.955864 12.175954 11.877077 5.844904 3.487277 40 H 12.514660 11.283042 10.572281 4.860805 3.489032 41 H 10.086269 8.803280 8.125968 2.466298 5.652424 42 H 3.931495 3.305284 2.069411 4.941667 12.123991 43 H 4.147419 2.789980 2.085688 5.107592 12.423530 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620616 1.516421 0.000000 15 C 4.651662 4.123912 2.679835 1.556809 0.000000 16 C 5.054773 5.058658 3.892844 2.587050 1.483644 17 C 5.768394 5.749570 4.984893 3.820855 2.456185 18 C 6.323616 5.872447 5.296601 4.363460 2.818345 19 C 5.754456 4.921010 4.476762 3.858976 2.417106 20 C 4.815792 3.857228 3.150639 2.663621 1.473781 21 C 5.482138 4.792819 2.596565 1.471411 1.575565 22 C 6.616660 6.176477 3.879162 2.616942 2.673205 23 C 8.507462 8.404662 6.080722 4.784811 4.870150 24 C 8.802692 8.378492 6.030827 4.829511 4.729998 25 C 10.203438 9.648872 7.307359 6.184195 5.974188 26 C 11.285936 10.868874 8.483734 7.328115 7.195639 27 C 12.579610 12.061614 9.688014 8.579705 8.374951 28 C 12.891497 12.166952 9.866483 8.845753 8.518952 29 C 11.965872 11.099467 8.883866 7.933782 7.525702 30 C 10.599855 9.794759 7.556438 6.562998 6.190466 31 C 14.291727 13.506369 11.228329 10.243972 9.882110 32 H 1.080276 3.135951 4.463153 4.879597 5.419908 33 H 3.151397 1.080335 2.874137 4.065699 4.433471 34 H 5.149546 5.491353 4.171492 2.767696 2.225735 35 H 7.391354 6.921461 6.321633 5.349446 3.795240 36 H 5.952341 4.887298 2.759249 2.183888 2.210241 37 H 9.278937 9.327620 7.024235 5.724511 5.841905 38 H 11.210051 10.980669 8.580053 7.379474 7.366651 39 H 13.431724 13.001138 10.602653 9.474141 9.315729 40 H 12.398642 11.382398 9.272066 8.418286 7.928007 41 H 9.924902 8.984274 6.846228 5.938455 5.481041 42 H 4.144445 2.665437 1.087237 2.176438 2.903288 43 H 3.897866 3.170900 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729872 4.052062 3.624834 2.650158 22 C 3.092654 4.135006 4.649185 4.579699 3.878131 23 C 4.718191 5.569390 6.306995 6.611228 6.137373 24 C 4.833684 5.573175 6.001659 6.182325 5.779591 25 C 6.094652 6.660916 6.900928 7.105791 6.849896 26 C 7.172717 7.727978 8.082081 8.395379 8.157410 27 C 8.381226 8.833782 9.054989 9.369085 9.222046 28 C 8.656450 9.010071 9.005356 9.230096 9.168003 29 C 7.798009 8.124673 7.972064 8.083545 8.035564 30 C 6.483510 6.908598 6.851658 6.937787 6.793225 31 C 10.024032 10.306573 10.218789 10.447885 10.453108 32 H 5.582344 6.220316 6.902703 6.486665 5.656852 33 H 5.540254 6.146033 6.023090 4.903324 3.887682 34 H 1.082934 2.109717 3.401741 3.833867 3.432954 35 H 3.302325 2.193597 1.088351 2.161546 3.331129 36 H 3.478588 4.385022 4.368140 3.693201 2.727977 37 H 5.536807 6.330103 7.157607 7.569109 7.140503 38 H 7.225903 7.855962 8.393566 8.769906 8.468434 39 H 9.246930 9.701269 9.994713 10.366075 10.219145 40 H 8.292934 8.531350 8.197531 8.227260 8.255062 41 H 5.928123 6.327311 6.119233 6.070572 5.927818 42 H 4.310609 5.248960 5.263813 4.244434 2.945129 43 H 4.673818 5.869449 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953511 3.764532 2.421822 30 C 5.127002 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309964 7.333523 9.053361 9.471160 10.902313 33 H 5.002885 6.454101 8.788202 8.598626 9.772777 34 H 2.964925 3.067701 4.270518 4.687954 6.036491 35 H 4.858414 5.260334 6.671342 6.278279 6.992134 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944516 38 H 6.292706 4.840154 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896652 4.634809 3.406415 41 H 4.470461 3.733066 4.038158 2.675450 2.146507 42 H 2.751656 4.144001 6.479124 6.199318 7.343161 43 H 3.081658 4.108574 6.086779 6.124495 7.397227 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629703 12.757671 11.381151 33 H 11.050510 12.173471 12.159544 11.018949 9.769883 34 H 6.968390 8.247916 8.695367 7.980241 6.649362 35 H 8.122194 8.978964 8.848343 7.833019 6.838967 36 H 6.261121 7.325519 7.309322 6.224359 4.934107 37 H 2.912920 4.246633 5.282463 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601382 9.716052 9.741276 8.657736 7.390709 43 H 8.486357 9.700935 9.954397 9.052018 7.739482 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450372 4.167248 0.000000 34 H 10.092827 5.545546 6.112549 0.000000 35 H 9.976143 7.940925 7.014270 4.185935 0.000000 36 H 8.628590 6.877397 4.862724 3.975742 5.102246 37 H 6.624868 9.745704 9.765948 4.961053 7.463596 38 H 4.587226 11.773290 11.260093 6.861038 8.498100 39 H 2.673161 14.057185 13.151627 9.032895 9.902148 40 H 2.673733 13.235326 11.204422 8.595515 7.992909 41 H 4.601418 10.754046 8.888954 6.245447 6.144753 42 H 11.049369 5.193823 2.567972 4.796048 6.230216 43 H 11.315244 4.804201 3.524014 4.760389 7.290845 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610023 2.252477 0.000000 39 H 8.324513 4.699807 2.461203 0.000000 40 H 6.547598 6.332085 4.958371 4.300149 0.000000 41 H 4.131951 4.784581 4.295095 4.957958 2.484111 42 H 2.488559 7.486898 8.828699 10.682540 8.926442 43 H 3.233015 6.967310 8.513386 10.567619 9.494036 41 42 43 41 H 0.000000 42 H 6.576257 0.000000 43 H 7.116806 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974161054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000004 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1928 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1287 264. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000663 -0.000000243 -0.000000695 2 9 -0.000000395 0.000000183 0.000000398 3 9 -0.000000762 0.000001425 0.000000533 4 8 0.000000307 0.000000906 -0.000000730 5 1 0.000000280 0.000001245 -0.000000818 6 7 -0.000000634 0.000002773 -0.000000301 7 7 0.000000026 0.000001918 -0.000000681 8 7 -0.000000245 0.000001996 -0.000000390 9 7 0.000000139 -0.000000493 -0.000000010 10 7 0.000000336 -0.000003420 0.000000845 11 6 -0.000000184 0.000002581 -0.000000722 12 6 -0.000000421 0.000002328 -0.000000291 13 6 -0.000000124 0.000001526 -0.000000391 14 6 -0.000000042 0.000000780 -0.000000299 15 6 -0.000000304 0.000000905 0.000000125 16 6 -0.000000152 0.000000420 0.000000145 17 6 -0.000000468 0.000000390 0.000000470 18 6 -0.000000794 0.000000432 0.000000838 19 6 -0.000000857 0.000000717 0.000000913 20 6 -0.000000757 0.000000937 0.000000534 21 6 0.000000004 0.000000431 -0.000000158 22 6 0.000000153 -0.000000155 -0.000000232 23 6 0.000000672 -0.000000973 -0.000000545 24 6 0.000000455 -0.000001019 -0.000000219 25 6 0.000000415 -0.000001553 0.000000028 26 6 0.000000715 -0.000002048 -0.000000127 27 6 0.000000724 -0.000002497 0.000000032 28 6 0.000000368 -0.000002484 0.000000491 29 6 0.000000042 -0.000002058 0.000000633 30 6 0.000000087 -0.000001486 0.000000445 31 6 0.000000382 -0.000003077 0.000000564 32 1 -0.000000132 0.000002659 -0.000000818 33 1 -0.000000722 0.000002407 0.000000047 34 1 0.000000064 0.000000423 -0.000000230 35 1 -0.000000963 0.000000101 0.000001155 36 1 -0.000000227 0.000000441 0.000000125 37 1 0.000000942 -0.000001227 -0.000000758 38 1 0.000001001 -0.000002005 -0.000000499 39 1 0.000000946 -0.000002873 -0.000000128 40 1 -0.000000177 -0.000002067 0.000000949 41 1 -0.000000138 -0.000001196 0.000000585 42 1 -0.000000340 0.000001466 -0.000000110 43 1 0.000000116 0.000001486 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000056 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 31 DE= -2.86D-11 DEPred=-1.69D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00296 0.00393 0.01010 0.01138 Eigenvalues --- 0.01302 0.01527 0.01550 0.01698 0.01787 Eigenvalues --- 0.01804 0.01876 0.01920 0.02013 0.02082 Eigenvalues --- 0.02101 0.02145 0.02149 0.02181 0.02193 Eigenvalues --- 0.02205 0.02217 0.02225 0.02355 0.02385 Eigenvalues --- 0.02472 0.02510 0.02529 0.02602 0.02618 Eigenvalues --- 0.03009 0.03286 0.03487 0.04432 0.05235 Eigenvalues --- 0.05778 0.06125 0.06635 0.06880 0.07248 Eigenvalues --- 0.08485 0.08754 0.09137 0.10340 0.12584 Eigenvalues --- 0.13006 0.14434 0.15796 0.15867 0.15982 Eigenvalues --- 0.15997 0.16001 0.16008 0.16076 0.16104 Eigenvalues --- 0.16346 0.16659 0.17752 0.20262 0.21244 Eigenvalues --- 0.22003 0.22300 0.22744 0.22897 0.23786 Eigenvalues --- 0.23855 0.24146 0.24343 0.24613 0.25014 Eigenvalues --- 0.25151 0.25477 0.26021 0.27796 0.28168 Eigenvalues --- 0.29453 0.29829 0.30880 0.31776 0.32889 Eigenvalues --- 0.33126 0.33702 0.34305 0.34749 0.34843 Eigenvalues --- 0.34994 0.35177 0.35230 0.35298 0.35402 Eigenvalues --- 0.35423 0.35451 0.35560 0.35681 0.35945 Eigenvalues --- 0.36050 0.36134 0.38018 0.40611 0.42024 Eigenvalues --- 0.42510 0.44008 0.44936 0.45781 0.46374 Eigenvalues --- 0.46549 0.47662 0.48196 0.48876 0.49661 Eigenvalues --- 0.50716 0.51303 0.52018 0.52208 0.53372 Eigenvalues --- 0.54596 0.55824 0.56796 0.58530 0.61995 Eigenvalues --- 0.64621 0.67905 1.29927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.83967030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08964659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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2.58527 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97887 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 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-0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.893860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602545 5.320550 7.275810 2 9 0 -1.119138 7.952071 3.828844 3 9 0 3.884893 9.618817 3.853112 4 8 0 3.103390 5.632177 4.900492 5 1 0 3.261691 5.388476 3.966737 6 7 0 5.284344 7.424003 0.958175 7 7 0 4.383039 6.024225 2.473685 8 7 0 4.961308 7.076808 3.091376 9 7 0 2.044173 7.546148 8.476812 10 7 0 -0.357520 9.391300 15.466237 11 6 0 4.599555 6.279346 1.195753 12 6 0 5.489925 7.900228 2.173445 13 6 0 4.931857 7.178708 4.542046 14 6 0 3.527105 6.935581 5.058857 15 6 0 2.413318 8.014033 4.917172 16 6 0 1.054593 7.524857 4.576922 17 6 0 0.110772 8.382468 4.145565 18 6 0 0.345775 9.813718 4.261838 19 6 0 1.634924 10.188174 4.203280 20 6 0 2.660101 9.353688 4.354631 21 6 0 3.056744 7.588205 6.290884 22 6 0 2.273453 6.928318 7.355960 23 6 0 0.972480 5.537678 8.855453 24 6 0 1.307119 6.770656 9.344721 25 6 0 0.949175 7.317496 10.667126 26 6 0 0.335774 6.520316 11.642486 27 6 0 -0.003990 7.049147 12.877410 28 6 0 0.273082 8.393246 13.154158 29 6 0 0.890685 9.198555 12.191402 30 6 0 1.224838 8.659433 10.958084 31 6 0 -0.076229 8.946323 14.434990 32 1 0 4.250862 5.616925 0.416903 33 1 0 5.997894 8.817126 2.434959 34 1 0 0.823181 6.473141 4.691322 35 1 0 -0.477132 10.450460 4.581043 36 1 0 3.682867 8.380588 6.688906 37 1 0 0.394960 4.755489 9.325806 38 1 0 0.127492 5.474628 11.443588 39 1 0 -0.477823 6.429104 13.629930 40 1 0 1.103533 10.238314 12.413167 41 1 0 1.702971 9.273223 10.204077 42 1 0 5.311385 8.158821 4.820294 43 1 0 5.575030 6.403432 4.967543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119965 0.000000 3 F 5.949712 5.274368 0.000000 4 O 2.826974 4.935594 4.195361 0.000000 5 H 3.702343 5.077667 4.277508 0.977930 0.000000 6 N 7.608723 7.037342 3.893113 4.848615 4.157637 7 N 5.593452 5.985567 3.882275 2.771389 1.972512 8 N 5.645815 6.187227 2.863690 2.968454 2.550573 9 N 2.567242 5.636925 5.390994 4.192289 5.145743 10 N 9.353927 11.750759 12.365861 11.736433 12.702747 11 C 6.846054 6.514187 4.327165 4.047521 3.203417 12 C 6.913797 6.813425 2.889802 4.275090 3.806550 13 C 4.691539 6.141766 2.743154 2.421473 2.515028 14 C 3.350692 4.912612 2.963375 1.379665 1.912251 15 C 3.670883 3.696828 2.423446 2.479862 2.918323 16 C 3.527495 2.338213 3.594324 2.807936 3.131729 17 C 4.625923 1.340982 3.982220 4.133979 4.350202 18 C 5.554463 2.408149 3.567968 5.049515 5.307769 19 C 5.756323 3.567242 2.347157 4.837314 5.073403 20 C 5.090964 4.064926 1.349790 3.787362 4.029302 21 C 2.868281 4.861279 3.279016 2.400294 3.206628 22 C 1.743979 4.999829 4.701645 2.897947 3.851565 23 C 1.714468 5.955751 7.082462 4.493487 5.400212 24 C 2.543714 6.140632 6.701844 4.926855 5.886721 25 C 3.989450 7.172357 7.768224 6.382398 7.346023 26 C 4.702341 8.075871 9.103368 7.341865 8.292115 27 C 6.078398 9.161625 10.156996 8.677259 9.634448 28 C 6.764903 9.438983 10.052695 9.151893 10.117763 29 C 6.301485 8.690539 8.869554 8.412638 9.369283 30 C 4.984973 7.537947 7.647022 7.027636 7.982911 31 C 8.198681 10.703576 11.318962 10.583014 11.549212 32 H 7.358398 6.777253 5.287400 4.628120 3.692150 33 H 7.414781 7.303656 2.668078 4.959930 4.646374 34 H 2.935209 2.589152 4.469000 2.439329 2.765475 35 H 6.156525 2.686991 4.499864 6.011492 6.322961 36 H 3.746469 5.605607 3.100928 3.329861 4.066979 37 H 2.445412 6.536606 8.110609 5.261899 6.110519 38 H 4.423788 8.104082 9.429088 7.189777 8.107646 39 H 6.777291 9.939416 11.171112 9.469069 10.413653 40 H 7.129225 9.157388 9.021878 9.036382 9.976008 41 H 4.920209 7.096008 6.724208 6.583798 7.511675 42 H 5.276442 6.509789 2.258740 3.356427 3.550298 43 H 4.720315 6.964683 3.799634 2.590045 2.717220 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188011 6.619976 6.142709 0.000000 10 N 15.690276 14.234342 13.666894 7.617400 0.000000 11 C 1.354850 1.321013 2.088108 7.819756 15.424123 12 C 1.321338 2.198802 1.341661 7.192428 14.598433 13 C 3.609508 2.431491 1.454543 4.894498 12.337383 14 C 4.487989 2.871639 2.438825 3.775486 11.376925 15 C 4.925909 3.716149 3.271724 3.609186 10.993506 16 C 5.567431 4.213556 4.203572 4.023539 11.137991 17 C 6.151745 5.158369 5.132618 4.816344 11.375176 18 C 6.404247 5.818698 5.492158 5.078625 11.234394 19 C 5.611561 5.280351 4.688471 5.040919 11.465559 20 C 4.705980 4.194258 3.474989 4.543010 11.514132 21 C 5.781604 4.333139 3.758423 2.409430 9.954670 22 C 7.088217 5.394844 5.043143 1.300228 8.874959 23 C 9.193334 7.252283 7.176647 2.307780 7.766709 24 C 9.304802 7.565024 7.249218 1.377644 6.863800 25 C 10.633379 8.977552 8.575962 2.459426 5.388839 26 C 11.809298 10.034609 9.737902 3.740649 4.831591 27 C 13.045120 11.337283 10.973669 4.879267 3.508944 28 C 13.220975 11.686595 11.179090 5.072663 2.596051 29 C 12.191745 10.803098 10.192264 4.226010 3.509945 30 C 10.862968 9.428870 8.851611 2.840322 4.833521 31 C 14.583475 13.095669 12.551871 6.477382 1.157842 32 H 2.150951 2.100885 3.128706 8.576334 16.185349 33 H 2.151938 3.226384 2.129342 7.331527 14.509830 34 H 5.894277 4.218061 4.477538 4.119721 11.225350 35 H 7.448437 6.903171 6.570941 5.474397 10.937256 36 H 6.026696 4.879628 4.034411 2.564803 9.715339 37 H 10.052079 8.029074 8.068964 3.350892 7.730580 38 H 11.846395 9.943385 9.782240 4.094707 5.635358 39 H 13.955851 12.175948 11.877070 5.844902 3.487277 40 H 12.514646 11.283040 10.572291 4.860807 3.489032 41 H 10.086255 8.803278 8.125978 2.466303 5.652424 42 H 3.931495 3.305284 2.069411 4.941676 12.124009 43 H 4.147420 2.789976 2.085687 5.107614 12.423570 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538169 0.000000 14 C 4.062557 3.620610 1.516421 0.000000 15 C 4.651637 4.123894 2.679837 1.556810 0.000000 16 C 5.054736 5.058634 3.892840 2.587049 1.483642 17 C 5.768335 5.749531 4.984887 3.820853 2.456184 18 C 6.323551 5.872402 5.296596 4.363459 2.818343 19 C 5.754406 4.920971 4.476763 3.858980 2.417111 20 C 4.815763 3.857204 3.150640 2.663620 1.473780 21 C 5.482128 4.792810 2.596568 1.471410 1.575567 22 C 6.616650 6.176469 3.879164 2.616940 2.673206 23 C 8.507453 8.404653 6.080717 4.784807 4.870155 24 C 8.802681 8.378485 6.030831 4.829510 4.729995 25 C 10.203427 9.648865 7.307367 6.184194 5.974182 26 C 11.285926 10.868863 8.483732 7.328111 7.195640 27 C 12.579599 12.061605 9.688016 8.579702 8.374949 28 C 12.891485 12.166946 9.866497 8.845753 8.518941 29 C 11.965859 11.099465 8.883889 7.933785 7.525684 30 C 10.599842 9.794756 7.556459 6.563001 6.190448 31 C 14.291715 13.506365 11.228345 10.243972 9.882099 32 H 1.080276 3.135951 4.463152 4.879592 5.419881 33 H 3.151398 1.080335 2.874137 4.065692 4.433455 34 H 5.149521 5.491338 4.171490 2.767696 2.225734 35 H 7.391287 6.921414 6.321632 5.349448 3.795241 36 H 5.952332 4.887289 2.759256 2.183887 2.210239 37 H 9.278929 9.327611 7.024228 5.724507 5.841912 38 H 11.210042 10.980655 8.580040 7.379467 7.366661 39 H 13.431715 13.001126 10.602650 9.474136 9.315732 40 H 12.398627 11.382398 9.272097 8.418290 7.927982 41 H 9.924887 8.984274 6.846260 5.938461 5.481014 42 H 4.144445 2.665438 1.087237 2.176439 2.903299 43 H 3.897864 3.170903 1.093514 2.117904 3.548662 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751299 2.363672 1.343708 0.000000 20 C 2.443704 2.736065 2.361427 1.330512 0.000000 21 C 2.636339 3.729879 4.052072 3.624845 2.650156 22 C 3.092658 4.135018 4.649201 4.579713 3.878130 23 C 4.718205 5.569418 6.307026 6.611253 6.137377 24 C 4.833684 5.573186 6.001675 6.182338 5.779586 25 C 6.094645 6.660918 6.900937 7.105797 6.849885 26 C 7.172727 7.728005 8.082114 8.395402 8.157409 27 C 8.381229 8.833800 9.055014 9.369101 9.222041 28 C 8.656434 9.010061 9.005353 9.230092 9.167987 29 C 7.797976 8.124638 7.972034 8.083522 8.035538 30 C 6.483477 6.908565 6.851630 6.937766 6.793200 31 C 10.024013 10.306559 10.218781 10.447877 10.453090 32 H 5.582302 6.220249 6.902630 6.486609 5.656821 33 H 5.540233 6.146000 6.023050 4.903289 3.887661 34 H 1.082934 2.109717 3.401739 3.833873 3.432956 35 H 3.302324 2.193595 1.088351 2.161545 3.331125 36 H 3.478587 4.385025 4.368146 3.693206 2.727969 37 H 5.536824 6.330137 7.157644 7.569138 7.140509 38 H 7.225930 7.856014 8.393622 8.769945 8.468443 39 H 9.246942 9.701301 9.994752 10.366101 10.219145 40 H 8.292887 8.531293 8.197478 8.227219 8.255026 41 H 5.928073 6.327251 6.119176 6.070529 5.927781 42 H 4.310617 5.248967 5.263823 4.244448 2.945141 43 H 4.673813 5.869442 6.282768 5.516594 4.192432 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022999 2.507171 1.401102 27 C 7.282925 5.973923 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207907 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309953 7.333513 9.053353 9.471148 10.902300 33 H 5.002876 6.454092 8.788192 8.598618 9.772769 34 H 2.964923 3.067698 4.270523 4.687945 6.036475 35 H 4.858429 5.260358 6.671386 6.278307 6.992154 36 H 1.085505 2.130843 4.485784 3.910168 4.942617 37 H 4.931544 3.482846 1.080084 2.212078 2.944515 38 H 6.292701 4.840152 2.723311 2.734310 2.161994 39 H 8.227897 6.868875 5.068890 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733068 4.038155 2.675450 2.146507 42 H 2.751662 4.144004 6.479120 6.199322 7.343170 43 H 3.081669 4.108583 6.086776 6.124509 7.397249 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922993 13.244593 13.629687 12.757652 11.381133 33 H 11.050498 12.173461 12.159539 11.018949 9.769882 34 H 6.968391 8.247910 8.695344 7.980202 6.649324 35 H 8.122243 8.979003 8.848348 7.832991 6.838942 36 H 6.261118 7.325519 7.309328 6.224372 4.934121 37 H 2.912924 4.246636 5.282463 5.310199 4.312054 38 H 1.084622 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601379 9.716054 9.741291 8.657763 7.390734 43 H 8.486362 9.700949 9.954431 9.052068 7.739529 31 32 33 34 35 31 C 0.000000 32 H 15.043782 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092801 5.545518 6.112536 0.000000 35 H 9.976143 7.940846 7.014229 4.185933 0.000000 36 H 8.628597 6.877388 4.862714 3.975738 5.102258 37 H 6.624868 9.745697 9.765938 4.961062 7.463646 38 H 4.587227 11.773284 11.260076 6.861057 8.498176 39 H 2.673161 14.057175 13.151614 9.032899 9.902205 40 H 2.673733 13.235303 11.204427 8.595464 7.992851 41 H 4.601418 10.754024 8.888958 6.245394 6.144692 42 H 11.049386 5.193823 2.567972 4.796054 6.230230 43 H 11.315281 4.804200 3.524019 4.760382 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252488 0.000000 39 H 8.324509 4.699811 2.461203 0.000000 40 H 6.547616 6.332080 4.958370 4.300149 0.000000 41 H 4.131974 4.784576 4.295095 4.957958 2.484111 42 H 2.488566 7.486892 8.828684 10.682535 8.926479 43 H 3.233035 6.967303 8.513373 10.567623 9.494099 41 42 43 41 H 0.000000 42 H 6.576295 0.000000 43 H 7.116869 1.781175 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266079 0.0637128 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3986871445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000002 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2337 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000622 -0.000000214 -0.000000588 2 9 -0.000000238 0.000000346 0.000000498 3 9 -0.000000559 0.000001501 0.000000315 4 8 0.000000329 0.000001142 -0.000000519 5 1 0.000000332 0.000001311 -0.000000984 6 7 -0.000000624 0.000002600 -0.000000041 7 7 -0.000000057 0.000001921 -0.000000771 8 7 0.000000069 0.000001959 -0.000000278 9 7 0.000000257 -0.000000409 0.000000153 10 7 0.000000371 -0.000003358 0.000001019 11 6 0.000000060 0.000002785 -0.000001055 12 6 -0.000000671 0.000002531 -0.000000771 13 6 -0.000000024 0.000001609 -0.000000451 14 6 -0.000000278 0.000000088 -0.000000149 15 6 -0.000000225 0.000001314 0.000000724 16 6 -0.000000018 0.000000337 0.000000005 17 6 -0.000000510 -0.000000044 0.000000338 18 6 -0.000000839 0.000001234 0.000000810 19 6 -0.000001059 0.000000033 0.000001214 20 6 -0.000000923 0.000000964 0.000000457 21 6 -0.000000055 0.000000745 -0.000000780 22 6 0.000000080 -0.000000236 -0.000000249 23 6 0.000000410 -0.000001120 -0.000000498 24 6 0.000000556 -0.000001043 -0.000000205 25 6 0.000000317 -0.000001701 -0.000000089 26 6 0.000000645 -0.000002184 0.000000136 27 6 0.000000577 -0.000002856 -0.000000192 28 6 0.000000395 -0.000002174 0.000000794 29 6 0.000000259 -0.000002097 0.000000373 30 6 0.000000071 -0.000001058 0.000000589 31 6 0.000000371 -0.000003270 0.000000188 32 1 -0.000000114 0.000002577 -0.000000683 33 1 -0.000000633 0.000002288 0.000000071 34 1 0.000000055 0.000000433 -0.000000174 35 1 -0.000000995 -0.000000043 0.000001110 36 1 -0.000000181 0.000000248 0.000000221 37 1 0.000000906 -0.000001139 -0.000000756 38 1 0.000000996 -0.000001919 -0.000000522 39 1 0.000000917 -0.000002842 -0.000000129 40 1 -0.000000123 -0.000002073 0.000000981 41 1 -0.000000099 -0.000001258 0.000000662 42 1 -0.000000386 0.000001457 -0.000000109 43 1 0.000000019 0.000001614 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000749 RMS 0.000000137 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 32 DE= 5.32D-11 DEPred=-2.89D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00254 0.00501 0.00980 0.01117 Eigenvalues --- 0.01317 0.01515 0.01531 0.01690 0.01792 Eigenvalues --- 0.01811 0.01879 0.01917 0.02016 0.02082 Eigenvalues --- 0.02101 0.02145 0.02150 0.02183 0.02192 Eigenvalues --- 0.02206 0.02216 0.02225 0.02378 0.02384 Eigenvalues --- 0.02470 0.02511 0.02533 0.02583 0.02617 Eigenvalues --- 0.02948 0.03277 0.03443 0.04604 0.05192 Eigenvalues --- 0.05784 0.06161 0.06639 0.06905 0.07239 Eigenvalues --- 0.08424 0.08743 0.09162 0.10206 0.12455 Eigenvalues --- 0.13022 0.14488 0.15790 0.15793 0.15979 Eigenvalues --- 0.15997 0.16001 0.16008 0.16082 0.16129 Eigenvalues --- 0.16363 0.16617 0.17735 0.20184 0.21153 Eigenvalues --- 0.21984 0.22340 0.22776 0.22842 0.23783 Eigenvalues --- 0.23828 0.24173 0.24357 0.24608 0.25012 Eigenvalues --- 0.25164 0.25859 0.26020 0.27653 0.28301 Eigenvalues --- 0.28989 0.29806 0.30757 0.31761 0.32385 Eigenvalues --- 0.33099 0.33521 0.34374 0.34739 0.34876 Eigenvalues --- 0.34988 0.35200 0.35239 0.35302 0.35398 Eigenvalues --- 0.35417 0.35449 0.35564 0.35685 0.35949 Eigenvalues --- 0.36052 0.36128 0.37751 0.40771 0.42029 Eigenvalues --- 0.42495 0.43087 0.45115 0.45775 0.46499 Eigenvalues --- 0.46651 0.47695 0.48167 0.48932 0.50122 Eigenvalues --- 0.50747 0.51441 0.51957 0.52472 0.53301 Eigenvalues --- 0.54626 0.55905 0.56756 0.58539 0.61969 Eigenvalues --- 0.64715 0.67621 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.13693109D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16191880D-03 Quartic linear search produced a step of -0.84381. Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.94194 0.00000 -0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 -0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 -0.00000 0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 0.00000 1.94975 A9 1.99944 0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 -0.00000 0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 0.00000 2.21640 A14 2.14186 -0.00000 -0.00000 0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92563 A16 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 -0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97887 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 0.00000 2.00089 A24 2.11842 0.00000 -0.00000 -0.00000 -0.00000 2.11842 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0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.601057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602518 5.320568 7.275795 2 9 0 -1.119161 7.952059 3.828849 3 9 0 3.884852 9.618816 3.853047 4 8 0 3.103393 5.632186 4.900492 5 1 0 3.261707 5.388480 3.966741 6 7 0 5.284392 7.423971 0.958183 7 7 0 4.383071 6.024213 2.473702 8 7 0 4.961324 7.076810 3.091385 9 7 0 2.044162 7.546158 8.476807 10 7 0 -0.357477 9.391277 15.466259 11 6 0 4.599606 6.279315 1.195769 12 6 0 5.489952 7.900217 2.173448 13 6 0 4.931849 7.178735 4.542053 14 6 0 3.527095 6.935594 5.058852 15 6 0 2.413303 8.014038 4.917158 16 6 0 1.054579 7.524853 4.576910 17 6 0 0.110748 8.382460 4.145566 18 6 0 0.345744 9.813713 4.261843 19 6 0 1.634891 10.188168 4.203274 20 6 0 2.660075 9.353690 4.354606 21 6 0 3.056724 7.588222 6.290874 22 6 0 2.273435 6.928333 7.355950 23 6 0 0.972459 5.537692 8.855442 24 6 0 1.307107 6.770665 9.344715 25 6 0 0.949173 7.317499 10.667124 26 6 0 0.335745 6.520324 11.642473 27 6 0 -0.004007 7.049148 12.877402 28 6 0 0.273103 8.393236 13.154169 29 6 0 0.890732 9.198540 12.191425 30 6 0 1.224873 8.659425 10.958101 31 6 0 -0.076196 8.946306 14.435007 32 1 0 4.250928 5.616878 0.416925 33 1 0 5.997914 8.817120 2.434955 34 1 0 0.823175 6.473134 4.691304 35 1 0 -0.477162 10.450449 4.581061 36 1 0 3.682842 8.380608 6.688898 37 1 0 0.394938 4.755503 9.325792 38 1 0 0.127432 5.474645 11.443560 39 1 0 -0.477861 6.429110 13.629912 40 1 0 1.103609 10.238290 12.413204 41 1 0 1.703026 9.273210 10.204103 42 1 0 5.311355 8.158861 4.820287 43 1 0 5.575032 6.403480 4.967574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949722 5.274354 0.000000 4 O 2.826976 4.935604 4.195359 0.000000 5 H 3.702345 5.077691 4.277497 0.977930 0.000000 6 N 7.608726 7.037406 3.893109 4.848613 4.157631 7 N 5.593450 5.985613 3.882266 2.771384 1.972505 8 N 5.645817 6.187262 2.863690 2.968453 2.550569 9 N 2.567241 5.636921 5.391030 4.192289 5.145744 10 N 9.353927 11.750779 12.365914 11.736431 12.702748 11 C 6.846053 6.514252 4.327155 4.047518 3.203411 12 C 6.913803 6.813473 2.889806 4.275090 3.806546 13 C 4.691543 6.141776 2.743160 2.421476 2.515030 14 C 3.350692 4.912617 2.963383 1.379664 1.912250 15 C 3.670874 3.696830 2.423449 2.479863 2.918327 16 C 3.527477 2.338214 3.594316 2.807941 3.131742 17 C 4.625894 1.340982 3.982211 4.133986 4.350222 18 C 5.554434 2.408150 3.567967 5.049522 5.307788 19 C 5.756297 3.567237 2.347157 4.837311 5.073409 20 C 5.090957 4.064925 1.349789 3.787363 4.029304 21 C 2.868281 4.861271 3.279041 2.400295 3.206630 22 C 1.743978 4.999816 4.701670 2.897948 3.851567 23 C 1.714468 5.955726 7.082483 4.493488 5.400214 24 C 2.543713 6.140622 6.701876 4.926854 5.886722 25 C 3.989449 7.172355 7.768264 6.382397 7.346024 26 C 4.702340 8.075848 9.103404 7.341864 8.292116 27 C 6.078397 9.161611 10.157037 8.677258 9.634448 28 C 6.764903 9.438995 10.052743 9.151892 10.117764 29 C 6.301485 8.690572 8.869607 8.412636 9.369285 30 C 4.984973 7.537977 7.647073 7.027634 7.982913 31 C 8.198681 10.703592 11.319013 10.583012 11.549213 32 H 7.358395 6.777326 5.287387 4.628114 3.692142 33 H 7.414790 7.303700 2.668095 4.959932 4.646371 34 H 2.935197 2.589153 4.468988 2.439334 2.765484 35 H 6.156488 2.686994 4.499865 6.011495 6.322978 36 H 3.746469 5.605601 3.100971 3.329861 4.066979 37 H 2.445412 6.536578 8.110627 5.261900 6.110521 38 H 4.423786 8.104035 9.429117 7.189777 8.107646 39 H 6.777289 9.939390 11.171150 9.469068 10.413653 40 H 7.129226 9.157440 9.021937 9.036380 9.976010 41 H 4.920210 7.096058 6.724264 6.583797 7.511678 42 H 5.276447 6.509782 2.258746 3.356429 3.550297 43 H 4.720323 6.964697 3.799641 2.590056 2.717235 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619976 6.142710 0.000000 10 N 15.690291 14.234340 13.666891 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819763 15.424132 12 C 1.321338 2.198801 1.341661 7.192437 14.598442 13 C 3.609509 2.431493 1.454543 4.894489 12.337365 14 C 4.487994 2.871639 2.438828 3.775486 11.376924 15 C 4.925933 3.716163 3.271736 3.609194 10.993523 16 C 5.567466 4.213581 4.203592 4.023546 11.138014 17 C 6.151805 5.158410 5.132651 4.816341 11.375194 18 C 6.404317 5.818743 5.492194 5.078617 11.234407 19 C 5.611618 5.280382 4.688497 5.040913 11.465574 20 C 4.706012 4.194274 3.475005 4.543023 11.514159 21 C 5.781615 4.333142 3.758427 2.409430 9.954671 22 C 7.088226 5.394845 5.043145 1.300228 8.874959 23 C 9.193340 7.252281 7.176648 2.307780 7.766708 24 C 9.304811 7.565022 7.249218 1.377644 6.863800 25 C 10.633391 8.977550 8.575962 2.459426 5.388839 26 C 11.809307 10.034607 9.737903 3.740651 4.831591 27 C 13.045131 11.337280 10.973669 4.879268 3.508944 28 C 13.220990 11.686594 11.179089 5.072663 2.596050 29 C 12.191762 10.803097 10.192261 4.226009 3.509945 30 C 10.862983 9.428870 8.851608 2.840321 4.833521 31 C 14.583490 13.095667 12.551868 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576341 16.185362 33 H 2.151938 3.226383 2.129342 7.331539 14.509842 34 H 5.894297 4.218074 4.477549 4.119736 11.225380 35 H 7.448511 6.903216 6.570975 5.474379 10.937263 36 H 6.026708 4.879630 4.034415 2.564799 9.715333 37 H 10.052083 8.029071 8.068965 3.350892 7.730580 38 H 11.846401 9.943381 9.782242 4.094709 5.635357 39 H 13.955860 12.175945 11.877071 5.844904 3.487276 40 H 12.514665 11.283041 10.572286 4.860806 3.489032 41 H 10.086273 8.803279 8.125974 2.466300 5.652424 42 H 3.931493 3.305283 2.069411 4.941669 12.123994 43 H 4.147420 2.789984 2.085688 5.107590 12.423525 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480943 2.538169 0.000000 14 C 4.062560 3.620616 1.516421 0.000000 15 C 4.651658 4.123914 2.679834 1.556808 0.000000 16 C 5.054770 5.058662 3.892845 2.587051 1.483644 17 C 5.768394 5.749577 4.984894 3.820856 2.456185 18 C 6.323616 5.872455 5.296602 4.363461 2.818345 19 C 5.754455 4.921017 4.476761 3.858975 2.417105 20 C 4.815788 3.857232 3.150638 2.663621 1.473781 21 C 5.482136 4.792821 2.596564 1.471411 1.575565 22 C 6.616656 6.176477 3.879161 2.616941 2.673205 23 C 8.507454 8.404659 6.080717 4.784808 4.870154 24 C 8.802686 8.378493 6.030824 4.829510 4.730000 25 C 10.203434 9.648874 7.307357 6.184194 5.974191 26 C 11.285930 10.868872 8.483728 7.328112 7.195644 27 C 12.579604 12.061614 9.688008 8.579703 8.374956 28 C 12.891494 12.166956 9.866482 8.845753 8.518955 29 C 11.965871 11.099474 8.883869 7.933784 7.525704 30 C 10.599853 9.794765 7.556440 6.562999 6.190468 31 C 14.291724 13.506374 11.228328 10.243971 9.882114 32 H 1.080276 3.135951 4.463153 4.879594 5.419902 33 H 3.151397 1.080335 2.874137 4.065701 4.433476 34 H 5.149540 5.491354 4.171493 2.767697 2.225736 35 H 7.391355 6.921469 6.321633 5.349445 3.795240 36 H 5.952340 4.887301 2.759250 2.183889 2.210241 37 H 9.278929 9.327616 7.024228 5.724508 5.841910 38 H 11.210042 10.980664 8.580043 7.379469 7.366657 39 H 13.431717 13.001135 10.602646 9.474137 9.315735 40 H 12.398642 11.382407 9.272072 8.418288 7.928008 41 H 9.924902 8.984283 6.846235 5.938458 5.481040 42 H 4.144444 2.665436 1.087237 2.176437 2.903286 43 H 3.897869 3.170899 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343706 0.000000 20 C 2.443703 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729870 4.052060 3.624831 2.650158 22 C 3.092654 4.135005 4.649184 4.579698 3.878133 23 C 4.718197 5.569397 6.307002 6.611234 6.137378 24 C 4.833687 5.573177 6.001662 6.182328 5.779595 25 C 6.094655 6.660917 6.900931 7.105794 6.849901 26 C 7.172725 7.727987 8.082092 8.395388 8.157419 27 C 8.381233 8.833790 9.054999 9.369094 9.222055 28 C 8.656452 9.010072 9.005359 9.230101 9.168010 29 C 7.798006 8.124666 7.972058 8.083544 8.035569 30 C 6.483507 6.908590 6.851651 6.937785 6.793229 31 C 10.024034 10.306574 10.218791 10.447890 10.453115 32 H 5.582337 6.220313 6.902701 6.486662 5.656846 33 H 5.540260 6.146043 6.023101 4.903335 3.887690 34 H 1.082934 2.109717 3.401741 3.833866 3.432954 35 H 3.302326 2.193598 1.088351 2.161546 3.331129 36 H 3.478588 4.385019 4.368136 3.693197 2.727977 37 H 5.536814 6.330113 7.157618 7.569117 7.140509 38 H 7.225914 7.855977 8.393582 8.769918 8.468443 39 H 9.246939 9.701282 9.994728 10.366087 10.219155 40 H 8.292927 8.531337 8.197519 8.227255 8.255065 41 H 5.928114 6.327294 6.119217 6.070563 5.927819 42 H 4.310608 5.248958 5.263810 4.244430 2.945125 43 H 4.673820 5.869451 6.282770 5.516587 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333517 9.053352 9.471153 10.902306 33 H 5.002889 6.454104 8.788202 8.598629 9.772782 34 H 2.964926 3.067703 4.270525 4.687958 6.036494 35 H 4.858411 5.260332 6.671351 6.278282 6.992137 36 H 1.085505 2.130842 4.485784 3.910165 4.942614 37 H 4.931545 3.482847 1.080084 2.212079 2.944515 38 H 6.292705 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068888 4.654642 3.406431 40 H 6.951291 6.156307 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038158 2.675450 2.146507 42 H 2.751657 4.144002 6.479122 6.199317 7.343162 43 H 3.081657 4.108571 6.086771 6.124489 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.922994 13.244597 13.629697 12.757666 11.381147 33 H 11.050512 12.173474 12.159551 11.018960 9.769893 34 H 6.968398 8.247923 8.695370 7.980239 6.649360 35 H 8.122207 8.978976 8.848345 7.833010 6.838957 36 H 6.261119 7.325518 7.309323 6.224362 4.934110 37 H 2.912920 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601379 9.716050 9.741278 8.657743 7.390715 43 H 8.486345 9.700925 9.954392 9.052019 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043793 0.000000 33 H 13.450381 4.167248 0.000000 34 H 10.092829 5.545537 6.112553 0.000000 35 H 9.976146 7.940924 7.014281 4.185936 0.000000 36 H 8.628591 6.877395 4.862729 3.975743 5.102240 37 H 6.624868 9.745694 9.765947 4.961062 7.463608 38 H 4.587227 11.773280 11.260091 6.861050 8.498120 39 H 2.673161 14.057176 13.151628 9.032904 9.902166 40 H 2.673733 13.235323 11.204436 8.595510 7.992892 41 H 4.601418 10.754042 8.888967 6.245440 6.144731 42 H 11.049372 5.193822 2.567971 4.796048 6.230212 43 H 11.315239 4.804206 3.524010 4.760391 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610020 2.252479 0.000000 39 H 8.324510 4.699807 2.461203 0.000000 40 H 6.547603 6.332083 4.958371 4.300149 0.000000 41 H 4.131958 4.784580 4.295095 4.957958 2.484111 42 H 2.488561 7.486894 8.828692 10.682536 8.926452 43 H 3.233013 6.967300 8.513370 10.567605 9.494040 41 42 43 41 H 0.000000 42 H 6.576267 0.000000 43 H 7.116813 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974624470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000009 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2683 1977. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2380 1825. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000553 -0.000000340 -0.000000654 2 9 -0.000000324 0.000000216 0.000000472 3 9 -0.000000682 0.000001523 0.000000563 4 8 0.000000350 0.000000943 -0.000000743 5 1 0.000000285 0.000001270 -0.000000785 6 7 -0.000000441 0.000002781 -0.000000447 7 7 0.000000067 0.000002032 -0.000000781 8 7 -0.000000110 0.000001872 -0.000000426 9 7 0.000000230 -0.000000588 0.000000030 10 7 0.000000372 -0.000003408 0.000000879 11 6 -0.000000155 0.000002520 -0.000000544 12 6 -0.000000759 0.000002427 -0.000000341 13 6 -0.000000088 0.000001479 -0.000000503 14 6 -0.000000042 0.000000810 -0.000000255 15 6 -0.000000366 0.000000886 0.000000255 16 6 -0.000000152 0.000000524 0.000000084 17 6 -0.000000476 0.000000198 0.000000320 18 6 -0.000000862 0.000000552 0.000000957 19 6 -0.000000813 0.000000703 0.000000834 20 6 -0.000000879 0.000000822 0.000000516 21 6 -0.000000017 0.000000423 -0.000000260 22 6 0.000000182 -0.000000051 -0.000000140 23 6 0.000000619 -0.000000954 -0.000000609 24 6 0.000000456 -0.000000947 -0.000000136 25 6 0.000000371 -0.000001554 -0.000000013 26 6 0.000000763 -0.000002057 -0.000000199 27 6 0.000000569 -0.000002687 -0.000000020 28 6 0.000000421 -0.000002508 0.000000419 29 6 0.000000259 -0.000001956 0.000000497 30 6 0.000000050 -0.000001530 0.000000409 31 6 0.000000278 -0.000003007 0.000000771 32 1 -0.000000085 0.000002629 -0.000000807 33 1 -0.000000715 0.000002425 0.000000065 34 1 0.000000060 0.000000406 -0.000000167 35 1 -0.000000972 0.000000069 0.000001155 36 1 -0.000000197 0.000000391 0.000000128 37 1 0.000000905 -0.000001192 -0.000000758 38 1 0.000000943 -0.000001950 -0.000000501 39 1 0.000000879 -0.000002842 -0.000000124 40 1 -0.000000113 -0.000002067 0.000001009 41 1 -0.000000080 -0.000001220 0.000000638 42 1 -0.000000329 0.000001458 -0.000000048 43 1 0.000000044 0.000001500 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000088 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 33 DE= -6.55D-11 DEPred=-2.60D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00220 0.00629 0.00992 0.01081 Eigenvalues --- 0.01304 0.01512 0.01539 0.01693 0.01793 Eigenvalues --- 0.01814 0.01880 0.01918 0.02013 0.02082 Eigenvalues --- 0.02101 0.02146 0.02151 0.02184 0.02191 Eigenvalues --- 0.02206 0.02215 0.02224 0.02366 0.02382 Eigenvalues --- 0.02466 0.02508 0.02530 0.02569 0.02606 Eigenvalues --- 0.02941 0.03280 0.03453 0.04662 0.05289 Eigenvalues --- 0.05782 0.06161 0.06659 0.06922 0.07291 Eigenvalues --- 0.08433 0.08723 0.09162 0.10290 0.12450 Eigenvalues --- 0.13001 0.14574 0.15780 0.15833 0.15979 Eigenvalues --- 0.15998 0.16001 0.16008 0.16078 0.16104 Eigenvalues --- 0.16359 0.16541 0.17757 0.20161 0.21179 Eigenvalues --- 0.21997 0.22334 0.22810 0.22877 0.23814 Eigenvalues --- 0.23825 0.24147 0.24346 0.24578 0.25012 Eigenvalues --- 0.25177 0.25450 0.26033 0.27778 0.28315 Eigenvalues --- 0.29382 0.29856 0.30618 0.31873 0.32662 Eigenvalues --- 0.33227 0.33687 0.34358 0.34725 0.34867 Eigenvalues --- 0.34997 0.35207 0.35243 0.35304 0.35406 Eigenvalues --- 0.35423 0.35454 0.35561 0.35687 0.35946 Eigenvalues --- 0.36058 0.36165 0.38040 0.40811 0.42056 Eigenvalues --- 0.42523 0.43822 0.45166 0.45778 0.46449 Eigenvalues --- 0.46591 0.47653 0.48000 0.48650 0.50039 Eigenvalues --- 0.50594 0.51117 0.51952 0.52356 0.53342 Eigenvalues --- 0.54556 0.55855 0.56819 0.58535 0.61970 Eigenvalues --- 0.64665 0.68241 1.30096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.66389671D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11130296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 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2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10641 A26 2.03495 0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94498 -0.00000 0.00000 0.00000 0.00000 1.94498 A29 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A30 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A31 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A38 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13377 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A43 2.07659 -0.00000 0.00000 0.00001 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-2.03402 D59 -0.19846 -0.00000 0.00000 -0.00001 -0.00001 -0.19848 D60 -2.55350 -0.00000 0.00000 -0.00001 -0.00001 -2.55351 D61 2.32444 -0.00000 0.00000 -0.00000 -0.00000 2.32443 D62 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20714 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82712 -0.00000 0.00000 -0.00001 -0.00001 -2.82713 D68 0.52388 -0.00000 0.00000 -0.00001 -0.00001 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 -0.00000 -0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 -0.00000 0.00000 0.00000 0.00000 2.63960 D73 2.73174 0.00000 0.00000 0.00001 0.00001 2.73175 D74 -0.25466 0.00000 0.00000 0.00000 0.00000 -0.25465 D75 -0.13187 -0.00000 0.00000 -0.00004 -0.00004 -0.13191 D76 2.99685 -0.00000 0.00000 -0.00003 -0.00003 2.99682 D77 1.18586 -0.00000 0.00000 -0.00003 -0.00003 1.18583 D78 -1.96860 -0.00000 0.00000 -0.00002 -0.00002 -1.96863 D79 -2.74628 -0.00000 0.00000 -0.00003 -0.00003 -2.74631 D80 0.38244 -0.00000 0.00000 -0.00002 -0.00002 0.38242 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01287 -0.00000 0.00000 -0.00002 -0.00002 -3.01288 D86 0.12955 -0.00000 0.00000 -0.00002 -0.00002 0.12953 D87 0.13707 -0.00000 0.00000 -0.00002 -0.00002 0.13705 D88 -3.00370 -0.00000 0.00000 -0.00002 -0.00002 -3.00372 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 -0.00000 0.00000 -0.00000 -0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.086878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602460 5.320590 7.275779 2 9 0 -1.119155 7.952016 3.828782 3 9 0 3.884845 9.618830 3.853076 4 8 0 3.103395 5.632190 4.900494 5 1 0 3.261738 5.388474 3.966750 6 7 0 5.284386 7.423987 0.958196 7 7 0 4.383136 6.024190 2.473722 8 7 0 4.961334 7.076820 3.091400 9 7 0 2.044155 7.546160 8.476811 10 7 0 -0.357399 9.391259 15.466297 11 6 0 4.599659 6.279297 1.195788 12 6 0 5.489919 7.900250 2.173459 13 6 0 4.931845 7.178750 4.542067 14 6 0 3.527088 6.935600 5.058856 15 6 0 2.413288 8.014038 4.917152 16 6 0 1.054575 7.524840 4.576887 17 6 0 0.110745 8.382433 4.145515 18 6 0 0.345724 9.813689 4.261781 19 6 0 1.634869 10.188159 4.203237 20 6 0 2.660057 9.353690 4.354600 21 6 0 3.056703 7.588228 6.290872 22 6 0 2.273411 6.928340 7.355948 23 6 0 0.972408 5.537713 8.855428 24 6 0 1.307085 6.770675 9.344713 25 6 0 0.949168 7.317502 10.667130 26 6 0 0.335708 6.520337 11.642466 27 6 0 -0.004025 7.049156 12.877402 28 6 0 0.273139 8.393228 13.154191 29 6 0 0.890801 9.198522 12.191459 30 6 0 1.224920 8.659414 10.958128 31 6 0 -0.076138 8.946291 14.435038 32 1 0 4.251017 5.616838 0.416947 33 1 0 5.997835 8.817180 2.434963 34 1 0 0.823177 6.473120 4.691288 35 1 0 -0.477197 10.450419 4.580972 36 1 0 3.682815 8.380616 6.688899 37 1 0 0.394871 4.755532 9.325774 38 1 0 0.127354 5.474670 11.443537 39 1 0 -0.477906 6.429125 13.629903 40 1 0 1.103721 10.238260 12.413256 41 1 0 1.703099 9.273191 10.204140 42 1 0 5.311342 8.158878 4.820304 43 1 0 5.575029 6.403500 4.967594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119901 0.000000 3 F 5.949710 5.274360 0.000000 4 O 2.826992 4.935594 4.195360 0.000000 5 H 3.702362 5.077697 4.277510 0.977930 0.000000 6 N 7.608727 7.037358 3.893119 4.848605 4.157622 7 N 5.593476 5.985642 3.882312 2.771394 1.972512 8 N 5.645832 6.187249 2.863703 2.968453 2.550564 9 N 2.567242 5.636969 5.391014 4.192292 5.145752 10 N 9.353928 11.750892 12.365894 11.736434 12.702756 11 C 6.846066 6.514252 4.327195 4.047517 3.203409 12 C 6.913802 6.813415 2.889791 4.275080 3.806535 13 C 4.691561 6.141768 2.743156 2.421476 2.515022 14 C 3.350701 4.912612 2.963380 1.379664 1.912251 15 C 3.670862 3.696830 2.423447 2.479864 2.918341 16 C 3.527451 2.338213 3.594319 2.807937 3.131756 17 C 4.625868 1.340982 3.982215 4.133979 4.350230 18 C 5.554414 2.408149 3.567967 5.049518 5.307797 19 C 5.756283 3.567239 2.347156 4.837312 5.073421 20 C 5.090942 4.064925 1.349790 3.787362 4.029316 21 C 2.868283 4.861278 3.279027 2.400295 3.206633 22 C 1.743979 4.999832 4.701656 2.897953 3.851576 23 C 1.714468 5.955726 7.082467 4.493500 5.400229 24 C 2.543714 6.140660 6.701859 4.926861 5.886733 25 C 3.989450 7.172418 7.768246 6.382403 7.346034 26 C 4.702340 8.075889 9.103386 7.341872 8.292127 27 C 6.078398 9.161671 10.157018 8.677265 9.634459 28 C 6.764904 9.439089 10.052725 9.151896 10.117773 29 C 6.301486 8.690689 8.869589 8.412638 9.369293 30 C 4.984974 7.538082 7.647055 7.027637 7.982921 31 C 8.198682 10.703698 11.318994 10.583016 11.549222 32 H 7.358409 6.777345 5.287438 4.628116 3.692143 33 H 7.414780 7.303614 2.668035 4.959918 4.646356 34 H 2.935166 2.589151 4.468994 2.439329 2.765500 35 H 6.156469 2.686990 4.499865 6.011494 6.322989 36 H 3.746474 5.605612 3.100949 3.329860 4.066978 37 H 2.445412 6.536567 8.110611 5.261914 6.110538 38 H 4.423785 8.104044 9.429099 7.189787 8.107658 39 H 6.777290 9.939435 11.171131 9.469076 10.413664 40 H 7.129227 9.157581 9.021920 9.036380 9.976017 41 H 4.920211 7.096183 6.724247 6.583796 7.511685 42 H 5.276462 6.509777 2.258735 3.356428 3.550291 43 H 4.720352 6.964689 3.799634 2.590057 2.717219 6 7 8 9 10 6 N 0.000000 7 N 2.251334 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188016 6.619993 6.142709 0.000000 10 N 15.690281 14.234354 13.666881 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819772 15.424142 12 C 1.321338 2.198801 1.341661 7.192421 14.598417 13 C 3.609510 2.431490 1.454543 4.894482 12.337346 14 C 4.487988 2.871656 2.438830 3.775485 11.376921 15 C 4.925921 3.716201 3.271741 3.609202 10.993539 16 C 5.567442 4.213618 4.203590 4.023571 11.138062 17 C 6.151763 5.158443 5.132641 4.816384 11.375280 18 C 6.404275 5.818776 5.492186 5.078665 11.234501 19 C 5.611588 5.280420 4.688495 5.040943 11.465631 20 C 4.705999 4.194315 3.475010 4.543030 11.514176 21 C 5.781608 4.333160 3.758428 2.409430 9.954669 22 C 7.088221 5.394865 5.043149 1.300228 8.874959 23 C 9.193338 7.252304 7.176657 2.307780 7.766710 24 C 9.304806 7.565042 7.249220 1.377644 6.863801 25 C 10.633384 8.977568 8.575960 2.459426 5.388839 26 C 11.809303 10.034625 9.737906 3.740651 4.831592 27 C 13.045125 11.337298 10.973669 4.879268 3.508945 28 C 13.220981 11.686610 11.179082 5.072663 2.596051 29 C 12.191751 10.803111 10.192249 4.226008 3.509945 30 C 10.862973 9.428885 8.851599 2.840319 4.833521 31 C 14.583481 13.095682 12.551860 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576358 16.185385 33 H 2.151938 3.226383 2.129342 7.331508 14.509798 34 H 5.894278 4.218110 4.477549 4.119755 11.225422 35 H 7.448465 6.903249 6.570968 5.474441 10.937389 36 H 6.026702 4.879643 4.034414 2.564791 9.715320 37 H 10.052083 8.029095 8.068976 3.350891 7.730582 38 H 11.846400 9.943401 9.782251 4.094711 5.635358 39 H 13.955856 12.175963 11.877074 5.844905 3.487277 40 H 12.514652 11.283053 10.572270 4.860804 3.489031 41 H 10.086261 8.803293 8.125959 2.466297 5.652424 42 H 3.931497 3.305285 2.069412 4.941658 12.123966 43 H 4.147426 2.789961 2.085686 5.107578 12.423493 11 12 13 14 15 11 C 0.000000 12 C 2.091863 0.000000 13 C 3.480941 2.538172 0.000000 14 C 4.062565 3.620604 1.516422 0.000000 15 C 4.651677 4.123889 2.679837 1.556811 0.000000 16 C 5.054783 5.058625 3.892842 2.587049 1.483643 17 C 5.768398 5.749524 4.984889 3.820854 2.456185 18 C 6.323622 5.872400 5.296600 4.363463 2.818346 19 C 5.754471 4.920969 4.476762 3.858979 2.417108 20 C 4.815812 3.857200 3.150640 2.663622 1.473780 21 C 5.482143 4.792806 2.596565 1.471410 1.575565 22 C 6.616665 6.176466 3.879163 2.616943 2.673206 23 C 8.507467 8.404654 6.080726 4.784813 4.870148 24 C 8.802697 8.378480 6.030823 4.829512 4.730004 25 C 10.203444 9.648858 7.307350 6.184194 5.974199 26 C 11.285940 10.868861 8.483728 7.328115 7.195646 27 C 12.579615 12.061600 9.688004 8.579704 8.374962 28 C 12.891504 12.166935 9.866467 8.845751 8.518969 29 C 11.965880 11.099448 8.883846 7.933779 7.525724 30 C 10.599863 9.794741 7.556421 6.562996 6.190486 31 C 14.291735 13.506351 11.228311 10.243969 9.882130 32 H 1.080276 3.135950 4.463150 4.879603 5.419932 33 H 3.151397 1.080335 2.874139 4.065679 4.433427 34 H 5.149554 5.491325 4.171491 2.767694 2.225735 35 H 7.391359 6.921413 6.321635 5.349451 3.795244 36 H 5.952345 4.887287 2.759247 2.183887 2.210241 37 H 9.278942 9.327614 7.024241 5.724514 5.841901 38 H 11.210053 10.980660 8.580053 7.379475 7.366653 39 H 13.431728 13.001125 10.602646 9.474140 9.315738 40 H 12.398652 11.382376 9.272041 8.418282 7.928033 41 H 9.924911 8.984253 6.846207 5.938452 5.481065 42 H 4.144446 2.665439 1.087237 2.176437 2.903287 43 H 3.897858 3.170915 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736064 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624842 2.650158 22 C 3.092661 4.135020 4.649203 4.579710 3.878132 23 C 4.718192 5.569397 6.307004 6.611232 6.137368 24 C 4.833703 5.573209 6.001696 6.182347 5.779596 25 C 6.094682 6.660968 6.900985 7.105826 6.849907 26 C 7.172740 7.728019 8.082127 8.395407 8.157418 27 C 8.381256 8.833836 9.055049 9.369123 9.222059 28 C 8.656493 9.010146 9.005439 9.230149 9.168023 29 C 7.798060 8.124759 7.972161 8.083608 8.035590 30 C 6.483556 6.908676 6.851744 6.937843 6.793247 31 C 10.024079 10.306656 10.218880 10.447944 10.453131 32 H 5.582366 6.220336 6.902725 6.486694 5.656884 33 H 5.540199 6.145960 6.023010 4.903249 3.887623 34 H 1.082934 2.109717 3.401740 3.833869 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385030 4.368155 3.693211 2.727977 37 H 5.536804 6.330104 7.157611 7.569109 7.140496 38 H 7.225912 7.855984 8.393592 8.769921 8.468435 39 H 9.246955 9.701316 9.994766 10.366107 10.219155 40 H 8.292993 8.531450 8.197644 8.227335 8.255094 41 H 5.928177 6.327399 6.119333 6.070639 5.927846 42 H 4.310606 5.248955 5.263811 4.244432 2.945126 43 H 4.673817 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517926 4.953512 3.764532 2.421822 30 C 5.127001 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705964 4.230997 32 H 6.309973 7.333532 9.053369 9.471171 10.902326 33 H 5.002861 6.454080 8.788185 8.598603 9.772750 34 H 2.964924 3.067705 4.270517 4.687971 6.036517 35 H 4.858431 5.260359 6.671358 6.278329 6.992210 36 H 1.085505 2.130840 4.485783 3.910160 4.942606 37 H 4.931545 3.482846 1.080083 2.212078 2.944515 38 H 6.292707 4.840154 2.723306 2.734310 2.161994 39 H 8.227901 6.868877 5.068889 4.654643 3.406432 40 H 6.951287 6.156306 5.896653 4.634810 3.406416 41 H 4.470459 3.733065 4.038159 2.675449 2.146506 42 H 2.751656 4.144001 6.479127 6.199312 7.343150 43 H 3.081657 4.108574 6.086786 6.124487 7.397209 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923012 13.244616 13.629718 12.757690 11.381169 33 H 11.050488 12.173446 12.159512 11.018913 9.769849 34 H 6.968409 8.247942 8.695405 7.980285 6.649402 35 H 8.122257 8.979045 8.848453 7.833147 6.839080 36 H 6.261117 7.325514 7.309312 6.224346 4.934094 37 H 2.912919 4.246633 5.282464 5.310203 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716041 9.741257 8.657712 7.390688 43 H 8.486345 9.700917 9.954368 9.051982 7.739450 31 32 33 34 35 31 C 0.000000 32 H 15.043816 0.000000 33 H 13.450339 4.167248 0.000000 34 H 10.092869 5.545565 6.112504 0.000000 35 H 9.976265 7.940945 7.014190 4.185935 0.000000 36 H 8.628579 6.877405 4.862703 3.975741 5.102268 37 H 6.624869 9.745711 9.765934 4.961049 7.463604 38 H 4.587226 11.773295 11.260076 6.861044 8.498139 39 H 2.673160 14.057194 13.151605 9.032917 9.902220 40 H 2.673734 13.235348 11.204381 8.595567 7.993059 41 H 4.601418 10.754066 8.888915 6.245494 6.144882 42 H 11.049347 5.193824 2.567973 4.796046 6.230219 43 H 11.315210 4.804189 3.524037 4.760388 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610023 2.252475 0.000000 39 H 8.324509 4.699806 2.461203 0.000000 40 H 6.547582 6.332086 4.958370 4.300149 0.000000 41 H 4.131934 4.784582 4.295095 4.957958 2.484111 42 H 2.488557 7.486903 8.828699 10.682531 8.926412 43 H 3.233011 6.967321 8.513385 10.567605 9.493991 41 42 43 41 H 0.000000 42 H 6.576230 0.000000 43 H 7.116768 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266049 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3961927326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000019 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2738 80. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000974 0.000000026 -0.000000692 2 9 -0.000000445 0.000000173 0.000000331 3 9 -0.000000863 0.000001458 0.000000544 4 8 0.000000276 0.000000788 -0.000000223 5 1 0.000000241 0.000001215 -0.000001175 6 7 -0.000000737 0.000002432 0.000000165 7 7 -0.000000316 0.000002115 -0.000000807 8 7 -0.000000334 0.000001949 -0.000000393 9 7 0.000000281 -0.000000634 -0.000000197 10 7 0.000000353 -0.000003558 0.000000671 11 6 -0.000000138 0.000002184 -0.000001089 12 6 -0.000000163 0.000002782 -0.000000004 13 6 0.000000039 0.000001520 -0.000000180 14 6 -0.000000130 0.000000992 -0.000000419 15 6 -0.000000408 0.000000710 0.000000101 16 6 -0.000000088 0.000000353 0.000000075 17 6 -0.000000415 0.000000653 0.000000506 18 6 -0.000000715 0.000000212 0.000000968 19 6 -0.000001156 0.000000556 0.000000893 20 6 -0.000000451 0.000001184 0.000000352 21 6 0.000000003 0.000000340 0.000000013 22 6 0.000000139 -0.000000024 -0.000000477 23 6 0.000000547 -0.000001002 -0.000000365 24 6 0.000000358 -0.000001154 -0.000000262 25 6 0.000000473 -0.000001651 0.000000127 26 6 0.000000574 -0.000001904 0.000000015 27 6 0.000000895 -0.000002521 -0.000000165 28 6 0.000000346 -0.000002504 0.000000475 29 6 -0.000000016 -0.000002224 0.000000626 30 6 0.000000189 -0.000001360 0.000000573 31 6 0.000000413 -0.000002880 0.000000642 32 1 -0.000000126 0.000002663 -0.000000884 33 1 -0.000000748 0.000002468 -0.000000023 34 1 0.000000048 0.000000441 -0.000000263 35 1 -0.000000935 0.000000190 0.000001190 36 1 -0.000000249 0.000000520 0.000000092 37 1 0.000000921 -0.000001304 -0.000000751 38 1 0.000000924 -0.000002072 -0.000000519 39 1 0.000000909 -0.000002911 -0.000000128 40 1 -0.000000168 -0.000002012 0.000000940 41 1 -0.000000177 -0.000001162 0.000000595 42 1 -0.000000251 0.000001460 -0.000000146 43 1 0.000000128 0.000001493 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000127 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 34 DE= 1.50D-11 DEPred=-5.09D-11 R=-2.95D-01 Trust test=-2.95D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00268 0.00530 0.01006 0.01096 Eigenvalues --- 0.01316 0.01540 0.01562 0.01693 0.01788 Eigenvalues --- 0.01810 0.01878 0.01917 0.02017 0.02082 Eigenvalues --- 0.02101 0.02145 0.02150 0.02182 0.02194 Eigenvalues --- 0.02205 0.02219 0.02228 0.02346 0.02385 Eigenvalues --- 0.02474 0.02511 0.02533 0.02591 0.02610 Eigenvalues --- 0.03026 0.03274 0.03492 0.04543 0.05285 Eigenvalues --- 0.05783 0.06195 0.06644 0.06889 0.07301 Eigenvalues --- 0.08462 0.08658 0.09149 0.10238 0.12495 Eigenvalues --- 0.12999 0.14496 0.15786 0.15833 0.15983 Eigenvalues --- 0.15998 0.16001 0.16008 0.16062 0.16101 Eigenvalues --- 0.16335 0.16511 0.17777 0.20380 0.21227 Eigenvalues --- 0.21999 0.22333 0.22781 0.22885 0.23797 Eigenvalues --- 0.23828 0.24173 0.24346 0.24587 0.25013 Eigenvalues --- 0.25163 0.25320 0.26041 0.28052 0.28370 Eigenvalues --- 0.29556 0.29845 0.30849 0.31887 0.32821 Eigenvalues --- 0.33169 0.33756 0.34317 0.34714 0.34840 Eigenvalues --- 0.34996 0.35194 0.35234 0.35305 0.35406 Eigenvalues --- 0.35425 0.35452 0.35566 0.35689 0.35949 Eigenvalues --- 0.36064 0.36142 0.38531 0.40480 0.41987 Eigenvalues --- 0.42517 0.44036 0.45121 0.45804 0.46171 Eigenvalues --- 0.46585 0.47718 0.48310 0.48615 0.49590 Eigenvalues --- 0.50721 0.51052 0.51953 0.52314 0.53413 Eigenvalues --- 0.54553 0.55769 0.56857 0.58547 0.61735 Eigenvalues --- 0.64631 0.68085 1.29956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.67330020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10602271D-03 Quartic linear search produced a step of -0.63858. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 0.00000 2.06644 R21 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 -0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 -0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88739 0.00000 -0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 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0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 -0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.139048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602501 5.320573 7.275793 2 9 0 -1.119159 7.952029 3.828827 3 9 0 3.884845 9.618821 3.853056 4 8 0 3.103398 5.632185 4.900493 5 1 0 3.261715 5.388480 3.966742 6 7 0 5.284397 7.423983 0.958188 7 7 0 4.383084 6.024218 2.473705 8 7 0 4.961327 7.076819 3.091389 9 7 0 2.044160 7.546158 8.476809 10 7 0 -0.357445 9.391274 15.466272 11 6 0 4.599621 6.279321 1.195772 12 6 0 5.489949 7.900231 2.173453 13 6 0 4.931848 7.178743 4.542057 14 6 0 3.527094 6.935595 5.058854 15 6 0 2.413297 8.014035 4.917158 16 6 0 1.054578 7.524842 4.576905 17 6 0 0.110746 8.382440 4.145549 18 6 0 0.345731 9.813695 4.261819 19 6 0 1.634876 10.188158 4.203260 20 6 0 2.660065 9.353687 4.354604 21 6 0 3.056719 7.588222 6.290874 22 6 0 2.273428 6.928333 7.355951 23 6 0 0.972441 5.537699 8.855438 24 6 0 1.307099 6.770669 9.344714 25 6 0 0.949170 7.317501 10.667126 26 6 0 0.335719 6.520333 11.642466 27 6 0 -0.004025 7.049157 12.877398 28 6 0 0.273116 8.393236 13.154176 29 6 0 0.890769 9.198532 12.191440 30 6 0 1.224900 8.659419 10.958114 31 6 0 -0.076173 8.946304 14.435018 32 1 0 4.250951 5.616880 0.416928 33 1 0 5.997904 8.817138 2.434962 34 1 0 0.823179 6.473122 4.691304 35 1 0 -0.477182 10.450427 4.581026 36 1 0 3.682834 8.380608 6.688899 37 1 0 0.394914 4.755513 9.325788 38 1 0 0.127382 5.474662 11.443545 39 1 0 -0.477898 6.429125 13.629902 40 1 0 1.103671 10.238275 12.413229 41 1 0 1.703072 9.273198 10.204123 42 1 0 5.311349 8.158870 4.820294 43 1 0 5.575034 6.403490 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119919 0.000000 3 F 5.949718 5.274356 0.000000 4 O 2.826985 4.935599 4.195360 0.000000 5 H 3.702353 5.077683 4.277499 0.977930 0.000000 6 N 7.608733 7.037395 3.893113 4.848615 4.157633 7 N 5.593461 5.985607 3.882271 2.771387 1.972509 8 N 5.645825 6.187255 2.863691 2.968455 2.550571 9 N 2.567241 5.636937 5.391024 4.192292 5.145747 10 N 9.353928 11.750820 12.365904 11.736434 12.702751 11 C 6.846062 6.514244 4.327161 4.047520 3.203414 12 C 6.913809 6.813461 2.889806 4.275091 3.806548 13 C 4.691551 6.141772 2.743159 2.421476 2.515030 14 C 3.350697 4.912614 2.963383 1.379664 1.912250 15 C 3.670869 3.696830 2.423449 2.479864 2.918329 16 C 3.527466 2.338214 3.594317 2.807939 3.131740 17 C 4.625883 1.340982 3.982212 4.133983 4.350216 18 C 5.554426 2.408150 3.567967 5.049520 5.307783 19 C 5.756292 3.567237 2.347157 4.837311 5.073407 20 C 5.090952 4.064925 1.349790 3.787363 4.029304 21 C 2.868282 4.861274 3.279037 2.400295 3.206630 22 C 1.743979 4.999820 4.701665 2.897952 3.851571 23 C 1.714468 5.955720 7.082477 4.493495 5.400222 24 C 2.543713 6.140631 6.701870 4.926859 5.886727 25 C 3.989449 7.172374 7.768256 6.382401 7.346029 26 C 4.702340 8.075852 9.103396 7.341870 8.292122 27 C 6.078397 9.161623 10.157028 8.677263 9.634454 28 C 6.764903 9.439027 10.052735 9.151895 10.117768 29 C 6.301486 8.690620 8.869599 8.412638 9.369287 30 C 4.984974 7.538020 7.647065 7.027636 7.982916 31 C 8.198681 10.703629 11.319004 10.583016 11.549217 32 H 7.358404 6.777319 5.287395 4.628117 3.692145 33 H 7.414794 7.303688 2.668090 4.959932 4.646372 34 H 2.935182 2.589152 4.468991 2.439331 2.765484 35 H 6.156481 2.686992 4.499865 6.011495 6.322975 36 H 3.746471 5.605607 3.100965 3.329860 4.066978 37 H 2.445412 6.536567 8.110621 5.261908 6.110529 38 H 4.423785 8.104020 9.429109 7.189785 8.107654 39 H 6.777289 9.939392 11.171141 9.469075 10.413660 40 H 7.129227 9.157502 9.021929 9.036381 9.976012 41 H 4.920211 7.096116 6.724257 6.583797 7.511679 42 H 5.276453 6.509779 2.258743 3.356429 3.550297 43 H 4.720337 6.964693 3.799638 2.590057 2.717234 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619979 6.142710 0.000000 10 N 15.690288 14.234343 13.666887 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198801 1.341661 7.192435 14.598434 13 C 3.609509 2.431492 1.454543 4.894487 12.337358 14 C 4.487995 2.871642 2.438829 3.775486 11.376923 15 C 4.925934 3.716167 3.271737 3.609194 10.993526 16 C 5.567464 4.213583 4.203590 4.023552 11.138029 17 C 6.151795 5.158406 5.132645 4.816355 11.375224 18 C 6.404305 5.818738 5.492188 5.078634 11.234441 19 C 5.611609 5.280380 4.688493 5.040923 11.465593 20 C 4.706009 4.194276 3.475004 4.543025 11.514163 21 C 5.781615 4.333144 3.758427 2.409430 9.954670 22 C 7.088228 5.394850 5.043148 1.300228 8.874959 23 C 9.193345 7.252290 7.176654 2.307780 7.766709 24 C 9.304814 7.565028 7.249220 1.377644 6.863800 25 C 10.633392 8.977556 8.575962 2.459426 5.388839 26 C 11.809310 10.034614 9.737908 3.740651 4.831591 27 C 13.045132 11.337286 10.973671 4.879268 3.508945 28 C 13.220988 11.686598 11.179086 5.072663 2.596050 29 C 12.191758 10.803098 10.192254 4.226008 3.509945 30 C 10.862981 9.428872 8.851603 2.840319 4.833521 31 C 14.583488 13.095670 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226383 2.129342 7.331534 14.509829 34 H 5.894299 4.218079 4.477550 4.119739 11.225392 35 H 7.448498 6.903211 6.570969 5.474402 10.937310 36 H 6.026706 4.879630 4.034413 2.564796 9.715328 37 H 10.052090 8.029082 8.068972 3.350892 7.730581 38 H 11.846407 9.943392 9.782251 4.094711 5.635357 39 H 13.955864 12.175953 11.877076 5.844905 3.487277 40 H 12.514659 11.283040 10.572276 4.860805 3.489032 41 H 10.086268 8.803278 8.125964 2.466298 5.652424 42 H 3.931495 3.305283 2.069411 4.941664 12.123981 43 H 4.147419 2.789982 2.085688 5.107588 12.423516 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620616 1.516422 0.000000 15 C 4.651662 4.123913 2.679835 1.556809 0.000000 16 C 5.054771 5.058658 3.892843 2.587049 1.483644 17 C 5.768388 5.749567 4.984891 3.820854 2.456185 18 C 6.323608 5.872444 5.296601 4.363462 2.818346 19 C 5.754450 4.921007 4.476761 3.858977 2.417106 20 C 4.815789 3.857227 3.150638 2.663622 1.473781 21 C 5.482138 4.792819 2.596564 1.471410 1.575565 22 C 6.616660 6.176478 3.879162 2.616942 2.673204 23 C 8.507462 8.404663 6.080723 4.784811 4.870150 24 C 8.802692 8.378493 6.030825 4.829511 4.729999 25 C 10.203438 9.648872 7.307356 6.184194 5.974191 26 C 11.285936 10.868873 8.483732 7.328115 7.195641 27 C 12.579610 12.061613 9.688010 8.579704 8.374954 28 C 12.891497 12.166950 9.866477 8.845752 8.518957 29 C 11.965872 11.099465 8.883858 7.933781 7.525710 30 C 10.599855 9.794758 7.556431 6.562997 6.190473 31 C 14.291727 13.506367 11.228322 10.243971 9.882117 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065700 4.433472 34 H 5.149545 5.491353 4.171492 2.767695 2.225735 35 H 7.391346 6.921457 6.321634 5.349449 3.795242 36 H 5.952340 4.887298 2.759247 2.183888 2.210242 37 H 9.278938 9.327621 7.024236 5.724511 5.841905 38 H 11.210050 10.980670 8.580053 7.379474 7.366651 39 H 13.431724 13.001137 10.602651 9.474140 9.315731 40 H 12.398642 11.382394 9.272056 8.418284 7.928017 41 H 9.924902 8.984271 6.846220 5.938454 5.481050 42 H 4.144444 2.665438 1.087237 2.176437 2.903285 43 H 3.897867 3.170900 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729874 4.052067 3.624836 2.650159 22 C 3.092655 4.135010 4.649191 4.579702 3.878133 23 C 4.718191 5.569392 6.307000 6.611230 6.137373 24 C 4.833689 5.573185 6.001671 6.182332 5.779594 25 C 6.094661 6.660932 6.900948 7.105803 6.849901 26 C 7.172722 7.727989 8.082096 8.395388 8.157414 27 C 8.381235 8.833799 9.055009 9.369098 9.222052 28 C 8.656464 9.010097 9.005387 9.230116 9.168013 29 C 7.798026 8.124704 7.972100 8.083569 8.035576 30 C 6.483525 6.908625 6.851690 6.937808 6.793235 31 C 10.024048 10.306602 10.218823 10.447907 10.453119 32 H 5.582341 6.220308 6.902694 6.486658 5.656849 33 H 5.540254 6.146031 6.023088 4.903323 3.887683 34 H 1.082934 2.109717 3.401741 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331130 36 H 3.478590 4.385026 4.368148 3.693207 2.727980 37 H 5.536806 6.330105 7.157611 7.569111 7.140503 38 H 7.225902 7.855965 8.393573 8.769910 8.468435 39 H 9.246936 9.701283 9.994731 10.366086 10.219150 40 H 8.292955 8.531387 8.197574 8.227289 8.255077 41 H 5.928142 6.327343 6.119271 6.070598 5.927831 42 H 4.310606 5.248956 5.263810 4.244431 2.945125 43 H 4.673818 5.869448 6.282770 5.516588 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127002 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309962 7.333522 9.053361 9.471160 10.902313 33 H 5.002885 6.454102 8.788203 8.598626 9.772776 34 H 2.964924 3.067700 4.270516 4.687957 6.036497 35 H 4.858421 5.260344 6.671350 6.278297 6.992162 36 H 1.085505 2.130841 4.485784 3.910164 4.942611 37 H 4.931546 3.482847 1.080083 2.212078 2.944516 38 H 6.292707 4.840155 2.723305 2.734310 2.161994 39 H 8.227901 6.868877 5.068888 4.654642 3.406432 40 H 6.951288 6.156306 5.896653 4.634810 3.406416 41 H 4.470461 3.733066 4.038159 2.675450 2.146507 42 H 2.751655 4.144000 6.479124 6.199315 7.343157 43 H 3.081658 4.108575 6.086782 6.124493 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244604 13.629703 12.757672 11.381152 33 H 11.050510 12.173470 12.159541 11.018945 9.769880 34 H 6.968393 8.247922 8.695379 7.980255 6.649374 35 H 8.122216 8.978993 8.848384 7.833067 6.839010 36 H 6.261120 7.325518 7.309319 6.224355 4.934103 37 H 2.912919 4.246633 5.282464 5.310203 4.312059 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601379 9.716048 9.741268 8.657726 7.390700 43 H 8.486354 9.700930 9.954386 9.052005 7.739470 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092840 5.545545 6.112550 0.000000 35 H 9.976189 7.940915 7.014268 4.185935 0.000000 36 H 8.628586 6.877396 4.862724 3.975741 5.102257 37 H 6.624869 9.745704 9.765949 4.961051 7.463603 38 H 4.587226 11.773288 11.260095 6.861035 8.498112 39 H 2.673160 14.057184 13.151627 9.032899 9.902173 40 H 2.673733 13.235328 11.204417 8.595532 7.992967 41 H 4.601418 10.754047 8.888950 6.245463 6.144802 42 H 11.049360 5.193822 2.567973 4.796046 6.230215 43 H 11.315231 4.804203 3.524012 4.760389 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610024 2.252475 0.000000 39 H 8.324512 4.699806 2.461203 0.000000 40 H 6.547592 6.332086 4.958371 4.300149 0.000000 41 H 4.131945 4.784582 4.295095 4.957958 2.484111 42 H 2.488556 7.486898 8.828699 10.682537 8.926430 43 H 3.233011 6.967314 8.513388 10.567615 9.494018 41 42 43 41 H 0.000000 42 H 6.576245 0.000000 43 H 7.116791 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970731520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000028 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2482 2424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3245 240. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000000199 -0.000000766 2 9 -0.000000413 0.000000148 0.000000402 3 9 -0.000000875 0.000001401 0.000000610 4 8 0.000000216 0.000000845 -0.000000673 5 1 0.000000324 0.000001231 -0.000000817 6 7 -0.000000550 0.000002763 -0.000000420 7 7 0.000000192 0.000001947 -0.000000723 8 7 -0.000000357 0.000001939 -0.000000487 9 7 0.000000198 -0.000000581 0.000000016 10 7 0.000000351 -0.000003465 0.000000785 11 6 -0.000000259 0.000002386 -0.000000576 12 6 -0.000000543 0.000002461 -0.000000058 13 6 -0.000000165 0.000001497 -0.000000374 14 6 0.000000077 0.000001118 -0.000000399 15 6 -0.000000326 0.000000631 0.000000089 16 6 -0.000000199 0.000000490 0.000000104 17 6 -0.000000459 0.000000492 0.000000424 18 6 -0.000000823 0.000000295 0.000000933 19 6 -0.000000929 0.000000773 0.000000816 20 6 -0.000000519 0.000001012 0.000000490 21 6 -0.000000068 0.000000355 -0.000000006 22 6 0.000000286 -0.000000099 -0.000000265 23 6 0.000000742 -0.000000924 -0.000000498 24 6 0.000000391 -0.000001044 -0.000000206 25 6 0.000000436 -0.000001542 0.000000051 26 6 0.000000693 -0.000001967 -0.000000222 27 6 0.000000729 -0.000002501 0.000000029 28 6 0.000000384 -0.000002573 0.000000363 29 6 0.000000077 -0.000002033 0.000000654 30 6 0.000000138 -0.000001612 0.000000442 31 6 0.000000352 -0.000002960 0.000000749 32 1 -0.000000084 0.000002660 -0.000000873 33 1 -0.000000763 0.000002472 0.000000022 34 1 0.000000065 0.000000386 -0.000000236 35 1 -0.000000920 0.000000132 0.000001199 36 1 -0.000000267 0.000000519 0.000000081 37 1 0.000000942 -0.000001248 -0.000000774 38 1 0.000000935 -0.000002005 -0.000000496 39 1 0.000000907 -0.000002875 -0.000000131 40 1 -0.000000153 -0.000002057 0.000000966 41 1 -0.000000134 -0.000001176 0.000000597 42 1 -0.000000269 0.000001451 -0.000000107 43 1 0.000000079 0.000001458 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000043 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 35 DE= -9.09D-13 DEPred=-2.14D-11 R= 4.25D-02 Trust test= 4.25D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00219 0.00602 0.01008 0.01083 Eigenvalues --- 0.01317 0.01532 0.01545 0.01689 0.01794 Eigenvalues --- 0.01822 0.01878 0.01917 0.02023 0.02084 Eigenvalues --- 0.02101 0.02146 0.02151 0.02183 0.02193 Eigenvalues --- 0.02206 0.02218 0.02227 0.02364 0.02388 Eigenvalues --- 0.02477 0.02512 0.02518 0.02580 0.02601 Eigenvalues --- 0.02988 0.03277 0.03493 0.04633 0.05259 Eigenvalues --- 0.05801 0.06226 0.06662 0.06918 0.07341 Eigenvalues --- 0.08451 0.08703 0.09158 0.10325 0.12385 Eigenvalues --- 0.13051 0.14596 0.15784 0.15835 0.15985 Eigenvalues --- 0.15999 0.16001 0.16007 0.16077 0.16111 Eigenvalues --- 0.16358 0.16636 0.17743 0.20300 0.21210 Eigenvalues --- 0.21993 0.22325 0.22827 0.22875 0.23812 Eigenvalues --- 0.23853 0.24201 0.24360 0.24604 0.25010 Eigenvalues --- 0.25184 0.25616 0.26044 0.28051 0.28458 Eigenvalues --- 0.29440 0.29825 0.30818 0.32033 0.32665 Eigenvalues --- 0.33057 0.33545 0.34355 0.34731 0.34868 Eigenvalues --- 0.34989 0.35203 0.35240 0.35309 0.35407 Eigenvalues --- 0.35422 0.35452 0.35571 0.35693 0.35952 Eigenvalues --- 0.36077 0.36223 0.38126 0.40480 0.41997 Eigenvalues --- 0.42509 0.43634 0.45191 0.45791 0.46366 Eigenvalues --- 0.46600 0.47703 0.48185 0.48925 0.49736 Eigenvalues --- 0.50820 0.51101 0.51929 0.52440 0.53368 Eigenvalues --- 0.54645 0.55667 0.56806 0.58552 0.61529 Eigenvalues --- 0.64678 0.67584 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.35653091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45366 0.54634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 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=-1.997417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602486 5.320584 7.275787 2 9 0 -1.119154 7.952035 3.828793 3 9 0 3.884853 9.618827 3.853069 4 8 0 3.103391 5.632191 4.900497 5 1 0 3.261720 5.388478 3.966750 6 7 0 5.284388 7.423976 0.958194 7 7 0 4.383107 6.024198 2.473717 8 7 0 4.961328 7.076814 3.091397 9 7 0 2.044154 7.546162 8.476809 10 7 0 -0.357426 9.391260 15.466287 11 6 0 4.599637 6.279300 1.195784 12 6 0 5.489931 7.900235 2.173457 13 6 0 4.931845 7.178743 4.542064 14 6 0 3.527089 6.935600 5.058856 15 6 0 2.413293 8.014042 4.917154 16 6 0 1.054576 7.524849 4.576892 17 6 0 0.110748 8.382447 4.145524 18 6 0 0.345734 9.813701 4.261792 19 6 0 1.634880 10.188165 4.203242 20 6 0 2.660066 9.353693 4.354600 21 6 0 3.056709 7.588230 6.290873 22 6 0 2.273417 6.928341 7.355949 23 6 0 0.972430 5.537705 8.855435 24 6 0 1.307093 6.770672 9.344714 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335728 6.520329 11.642471 27 6 0 -0.004011 7.049149 12.877406 28 6 0 0.273127 8.393228 13.154185 29 6 0 0.890770 9.198528 12.191447 30 6 0 1.224897 8.659419 10.958118 31 6 0 -0.076158 8.946292 14.435030 32 1 0 4.250981 5.616849 0.416942 33 1 0 5.997865 8.817154 2.434961 34 1 0 0.823174 6.473130 4.691292 35 1 0 -0.477182 10.450435 4.580989 36 1 0 3.682822 8.380617 6.688898 37 1 0 0.394902 4.755519 9.325783 38 1 0 0.127394 5.474657 11.443549 39 1 0 -0.477878 6.429113 13.629911 40 1 0 1.103669 10.238272 12.413237 41 1 0 1.703061 9.273202 10.204125 42 1 0 5.311349 8.158869 4.820300 43 1 0 5.575026 6.403488 4.967588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949713 5.274359 0.000000 4 O 2.826980 4.935596 4.195361 0.000000 5 H 3.702350 5.077688 4.277507 0.977930 0.000000 6 N 7.608722 7.037367 3.893118 4.848608 4.157625 7 N 5.593460 5.985622 3.882297 2.771390 1.972510 8 N 5.645820 6.187247 2.863699 2.968453 2.550567 9 N 2.567241 5.636959 5.391019 4.192288 5.145746 10 N 9.353927 11.750866 12.365903 11.736429 12.702749 11 C 6.846056 6.514242 4.327184 4.047518 3.203411 12 C 6.913798 6.813430 2.889798 4.275084 3.806540 13 C 4.691549 6.141769 2.743158 2.421476 2.515026 14 C 3.350695 4.912613 2.963380 1.379664 1.912251 15 C 3.670868 3.696830 2.423448 2.479864 2.918335 16 C 3.527467 2.338214 3.594319 2.807938 3.131746 17 C 4.625887 1.340982 3.982214 4.133981 4.350222 18 C 5.554430 2.408150 3.567968 5.049519 5.307789 19 C 5.756295 3.567238 2.347157 4.837312 5.073414 20 C 5.090951 4.064925 1.349790 3.787363 4.029310 21 C 2.868282 4.861278 3.279030 2.400294 3.206631 22 C 1.743978 4.999831 4.701659 2.897948 3.851570 23 C 1.714468 5.955740 7.082473 4.493490 5.400218 24 C 2.543713 6.140658 6.701865 4.926854 5.886725 25 C 3.989449 7.172408 7.768253 6.382396 7.346026 26 C 4.702340 8.075892 9.103393 7.341864 8.292118 27 C 6.078397 9.161667 10.157025 8.677257 9.634450 28 C 6.764903 9.439070 10.052732 9.151890 10.117766 29 C 6.301485 8.690657 8.869596 8.412634 9.369287 30 C 4.984974 7.538053 7.647062 7.027633 7.982915 31 C 8.198681 10.703674 11.319002 10.583011 11.549215 32 H 7.358400 6.777328 5.287423 4.628116 3.692144 33 H 7.414780 7.303640 2.668058 4.959923 4.646363 34 H 2.935183 2.589151 4.468993 2.439330 2.765490 35 H 6.156487 2.686993 4.499865 6.011494 6.322980 36 H 3.746471 5.605610 3.100952 3.329860 4.066979 37 H 2.445412 6.536588 8.110617 5.261903 6.110525 38 H 4.423785 8.104060 9.429105 7.189778 8.107648 39 H 6.777289 9.939439 11.171139 9.469068 10.413654 40 H 7.129227 9.157538 9.021927 9.036378 9.976013 41 H 4.920211 7.096142 6.724253 6.583795 7.511681 42 H 5.276452 6.509780 2.258740 3.356429 3.550295 43 H 4.720333 6.964690 3.799637 2.590055 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619984 6.142708 0.000000 10 N 15.690285 14.234347 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192426 14.598427 13 C 3.609509 2.431491 1.454543 4.894484 12.337353 14 C 4.487989 2.871649 2.438828 3.775485 11.376921 15 C 4.925924 3.716185 3.271738 3.609200 10.993536 16 C 5.567447 4.213599 4.203587 4.023565 11.138050 17 C 6.151771 5.158423 5.132639 4.816375 11.375261 18 C 6.404284 5.818757 5.492184 5.078655 11.234483 19 C 5.611594 5.280401 4.688492 5.040939 11.465624 20 C 4.706001 4.194298 3.475006 4.543030 11.514176 21 C 5.781609 4.333152 3.758427 2.409430 9.954670 22 C 7.088220 5.394854 5.043145 1.300228 8.874959 23 C 9.193335 7.252290 7.176650 2.307780 7.766709 24 C 9.304806 7.565031 7.249217 1.377644 6.863800 25 C 10.633385 8.977559 8.575959 2.459426 5.388839 26 C 11.809302 10.034614 9.737902 3.740651 4.831591 27 C 13.045125 11.337287 10.973666 4.879268 3.508944 28 C 13.220984 11.686601 11.179083 5.072663 2.596050 29 C 12.191756 10.803105 10.192254 4.226008 3.509945 30 C 10.862978 9.428878 8.851603 2.840320 4.833521 31 C 14.583484 13.095674 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576351 16.185375 33 H 2.151938 3.226384 2.129343 7.331520 14.509817 34 H 5.894282 4.218092 4.477546 4.119749 11.225409 35 H 7.448475 6.903230 6.570966 5.474427 10.937363 36 H 6.026703 4.879638 4.034414 2.564795 9.715326 37 H 10.052079 8.029080 8.068967 3.350892 7.730581 38 H 11.846396 9.943388 9.782243 4.094710 5.635357 39 H 13.955855 12.175952 11.877069 5.844904 3.487277 40 H 12.514659 11.283049 10.572278 4.860805 3.489032 41 H 10.086267 8.803288 8.125967 2.466299 5.652424 42 H 3.931496 3.305284 2.069411 4.941663 12.123978 43 H 4.147422 2.789969 2.085687 5.107582 12.423504 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062563 3.620608 1.516421 0.000000 15 C 4.651669 4.123897 2.679837 1.556810 0.000000 16 C 5.054774 5.058635 3.892842 2.587049 1.483643 17 C 5.768389 5.749538 4.984890 3.820854 2.456185 18 C 6.323613 5.872415 5.296600 4.363462 2.818346 19 C 5.754460 4.920983 4.476762 3.858978 2.417107 20 C 4.815802 3.857209 3.150640 2.663621 1.473781 21 C 5.482140 4.792811 2.596565 1.471410 1.575565 22 C 6.616660 6.176468 3.879161 2.616941 2.673206 23 C 8.507458 8.404653 6.080719 4.784809 4.870153 24 C 8.802691 8.378483 6.030821 4.829509 4.730004 25 C 10.203438 9.648863 7.307351 6.184192 5.974198 26 C 11.285934 10.868863 8.483725 7.328112 7.195648 27 C 12.579608 12.061603 9.688003 8.579702 8.374962 28 C 12.891499 12.166942 9.866472 8.845750 8.518966 29 C 11.965877 11.099459 8.883855 7.933781 7.525718 30 C 10.599859 9.794751 7.556429 6.562997 6.190481 31 C 14.291730 13.506360 11.228317 10.243969 9.882127 32 H 1.080276 3.135951 4.463152 4.879600 5.419920 33 H 3.151397 1.080335 2.874139 4.065687 4.433445 34 H 5.149546 5.491333 4.171491 2.767695 2.225735 35 H 7.391351 6.921428 6.321634 5.349449 3.795242 36 H 5.952343 4.887292 2.759249 2.183888 2.210241 37 H 9.278932 9.327610 7.024232 5.724509 5.841907 38 H 11.210044 10.980657 8.580044 7.379470 7.366658 39 H 13.431721 13.001126 10.602642 9.474137 9.315740 40 H 12.398649 11.382390 9.272055 8.418285 7.928025 41 H 9.924909 8.984267 6.846221 5.938455 5.481057 42 H 4.144446 2.665438 1.087237 2.176438 2.903289 43 H 3.897861 3.170909 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650158 22 C 3.092661 4.135019 4.649201 4.579709 3.878134 23 C 4.718201 5.569408 6.307016 6.611241 6.137377 24 C 4.833702 5.573207 6.001694 6.182349 5.779600 25 C 6.094677 6.660960 6.900978 7.105825 6.849910 26 C 7.172741 7.728021 8.082130 8.395412 8.157424 27 C 8.381255 8.833833 9.055047 9.369125 9.222063 28 C 8.656484 9.010131 9.005425 9.230144 9.168025 29 C 7.798044 8.124734 7.972135 8.083595 8.035587 30 C 6.483541 6.908653 6.851721 6.937831 6.793245 31 C 10.024068 10.306638 10.218863 10.447937 10.453132 32 H 5.582352 6.220320 6.902709 6.486677 5.656869 33 H 5.540219 6.145986 6.023040 4.903277 3.887646 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368150 3.693208 2.727977 37 H 5.536815 6.330121 7.157627 7.569122 7.140506 38 H 7.225921 7.855997 8.393605 8.769932 8.468444 39 H 9.246957 9.701319 9.994770 10.366114 10.219161 40 H 8.292972 8.531416 8.197608 8.227315 8.255088 41 H 5.928155 6.327365 6.119297 6.070618 5.927839 42 H 4.310609 5.248958 5.263814 4.244435 2.945129 43 H 4.673817 5.869447 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309968 7.333525 9.053359 9.471162 10.902317 33 H 5.002871 6.454088 8.788189 8.598612 9.772762 34 H 2.964925 3.067705 4.270524 4.687968 6.036511 35 H 4.858426 5.260355 6.671370 6.278325 6.992200 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212079 2.944516 38 H 6.292706 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634810 3.406415 41 H 4.470463 3.733067 4.038159 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199314 7.343155 43 H 3.081658 4.108571 6.086774 6.124485 7.397211 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244606 13.629709 12.757681 11.381160 33 H 11.050495 12.173456 12.159528 11.018933 9.769868 34 H 6.968409 8.247938 8.695395 7.980269 6.649387 35 H 8.122259 8.979041 8.848432 7.833111 6.839048 36 H 6.261118 7.325516 7.309317 6.224354 4.934102 37 H 2.912919 4.246633 5.282463 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716043 9.741266 8.657727 7.390701 43 H 8.486340 9.700915 9.954375 9.051997 7.739464 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092856 5.545552 6.112520 0.000000 35 H 9.976241 7.940930 7.014220 4.185935 0.000000 36 H 8.628585 6.877402 4.862712 3.975742 5.102260 37 H 6.624868 9.745700 9.765935 4.961059 7.463623 38 H 4.587227 11.773285 11.260079 6.861051 8.498153 39 H 2.673161 14.057184 13.151612 9.032917 9.902223 40 H 2.673733 13.235339 11.204406 8.595545 7.993010 41 H 4.601418 10.754058 8.888939 6.245473 6.144835 42 H 11.049358 5.193824 2.567973 4.796048 6.230220 43 H 11.315219 4.804194 3.524028 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610021 2.252477 0.000000 39 H 8.324509 4.699807 2.461203 0.000000 40 H 6.547592 6.332085 4.958371 4.300149 0.000000 41 H 4.131946 4.784582 4.295095 4.957958 2.484111 42 H 2.488560 7.486896 8.828693 10.682531 8.926432 43 H 3.233015 6.967306 8.513371 10.567599 9.494013 41 42 43 41 H 0.000000 42 H 6.576250 0.000000 43 H 7.116789 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266054 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965755346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000024 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2751 1317. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3236 1099. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000511 -0.000000290 -0.000000643 2 9 -0.000000351 0.000000182 0.000000430 3 9 -0.000000737 0.000001423 0.000000489 4 8 0.000000362 0.000000932 -0.000000830 5 1 0.000000270 0.000001277 -0.000000754 6 7 -0.000000471 0.000002721 -0.000000263 7 7 -0.000000057 0.000001964 -0.000000703 8 7 -0.000000163 0.000002133 -0.000000439 9 7 0.000000100 -0.000000461 0.000000039 10 7 0.000000330 -0.000003411 0.000000853 11 6 -0.000000203 0.000002590 -0.000000805 12 6 -0.000000485 0.000002262 -0.000000327 13 6 -0.000000138 0.000001477 -0.000000389 14 6 -0.000000028 0.000000869 -0.000000285 15 6 -0.000000206 0.000000707 0.000000092 16 6 -0.000000203 0.000000495 0.000000094 17 6 -0.000000519 0.000000371 0.000000476 18 6 -0.000000789 0.000000494 0.000000883 19 6 -0.000000933 0.000000683 0.000000919 20 6 -0.000000743 0.000000953 0.000000589 21 6 -0.000000147 0.000000521 -0.000000132 22 6 0.000000292 -0.000000207 -0.000000203 23 6 0.000000730 -0.000000934 -0.000000597 24 6 0.000000454 -0.000001066 -0.000000170 25 6 0.000000407 -0.000001505 -0.000000005 26 6 0.000000734 -0.000002059 -0.000000150 27 6 0.000000658 -0.000002495 0.000000046 28 6 0.000000361 -0.000002500 0.000000470 29 6 0.000000095 -0.000002034 0.000000648 30 6 0.000000089 -0.000001527 0.000000433 31 6 0.000000385 -0.000003077 0.000000597 32 1 -0.000000128 0.000002650 -0.000000818 33 1 -0.000000744 0.000002369 0.000000061 34 1 0.000000070 0.000000357 -0.000000217 35 1 -0.000000923 0.000000065 0.000001164 36 1 -0.000000215 0.000000428 0.000000118 37 1 0.000000935 -0.000001214 -0.000000774 38 1 0.000000964 -0.000001986 -0.000000501 39 1 0.000000935 -0.000002862 -0.000000141 40 1 -0.000000165 -0.000002076 0.000000957 41 1 -0.000000116 -0.000001200 0.000000593 42 1 -0.000000339 0.000001493 -0.000000107 43 1 0.000000116 0.000001486 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000040 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 36 DE= -5.50D-11 DEPred=-2.00D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00278 0.00492 0.01002 0.01096 Eigenvalues --- 0.01300 0.01535 0.01548 0.01690 0.01791 Eigenvalues --- 0.01814 0.01878 0.01919 0.02017 0.02083 Eigenvalues --- 0.02101 0.02145 0.02150 0.02182 0.02193 Eigenvalues --- 0.02205 0.02218 0.02227 0.02341 0.02385 Eigenvalues --- 0.02472 0.02510 0.02528 0.02588 0.02603 Eigenvalues --- 0.03043 0.03272 0.03503 0.04554 0.05256 Eigenvalues --- 0.05797 0.06221 0.06645 0.06884 0.07303 Eigenvalues --- 0.08445 0.08665 0.09148 0.10277 0.12601 Eigenvalues --- 0.13038 0.14550 0.15782 0.15829 0.15984 Eigenvalues --- 0.15998 0.16001 0.16007 0.16073 0.16121 Eigenvalues --- 0.16343 0.16542 0.17758 0.20306 0.21206 Eigenvalues --- 0.22004 0.22332 0.22810 0.22911 0.23818 Eigenvalues --- 0.23853 0.24214 0.24346 0.24586 0.25011 Eigenvalues --- 0.25177 0.25397 0.26045 0.28054 0.28460 Eigenvalues --- 0.29569 0.29851 0.30807 0.32156 0.32777 Eigenvalues --- 0.33073 0.33592 0.34328 0.34754 0.34880 Eigenvalues --- 0.34992 0.35207 0.35235 0.35308 0.35409 Eigenvalues --- 0.35423 0.35454 0.35568 0.35691 0.35954 Eigenvalues --- 0.36086 0.36289 0.38105 0.40432 0.42006 Eigenvalues --- 0.42513 0.44102 0.45245 0.45796 0.46254 Eigenvalues --- 0.46577 0.47668 0.48132 0.48716 0.49683 Eigenvalues --- 0.50769 0.51095 0.52014 0.52473 0.53453 Eigenvalues --- 0.54585 0.55685 0.56824 0.58557 0.61477 Eigenvalues --- 0.64720 0.67499 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.09298060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11074696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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2.58527 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 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0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.107974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602506 5.320571 7.275795 2 9 0 -1.119152 7.952037 3.828819 3 9 0 3.884859 9.618822 3.853076 4 8 0 3.103395 5.632185 4.900494 5 1 0 3.261709 5.388479 3.966743 6 7 0 5.284385 7.423988 0.958187 7 7 0 4.383076 6.024217 2.473702 8 7 0 4.961322 7.076816 3.091388 9 7 0 2.044162 7.546156 8.476811 10 7 0 -0.357456 9.391277 15.466269 11 6 0 4.599608 6.279325 1.195769 12 6 0 5.489941 7.900232 2.173453 13 6 0 4.931849 7.178734 4.542057 14 6 0 3.527095 6.935593 5.058856 15 6 0 2.413300 8.014036 4.917161 16 6 0 1.054581 7.524846 4.576906 17 6 0 0.110752 8.382446 4.145544 18 6 0 0.345742 9.813700 4.261812 19 6 0 1.634888 10.188162 4.203257 20 6 0 2.660073 9.353688 4.354609 21 6 0 3.056722 7.588220 6.290877 22 6 0 2.273431 6.928332 7.355953 23 6 0 0.972446 5.537696 8.855441 24 6 0 1.307102 6.770667 9.344717 25 6 0 0.949171 7.317500 10.667127 26 6 0 0.335734 6.520328 11.642473 27 6 0 -0.004013 7.049153 12.877404 28 6 0 0.273112 8.393236 13.154175 29 6 0 0.890750 9.198536 12.191434 30 6 0 1.224885 8.659423 10.958109 31 6 0 -0.076181 8.946306 14.435015 32 1 0 4.250935 5.616889 0.416923 33 1 0 5.997896 8.817138 2.434963 34 1 0 0.823178 6.473127 4.691307 35 1 0 -0.477172 10.450435 4.581014 36 1 0 3.682838 8.380606 6.688901 37 1 0 0.394919 4.755510 9.325790 38 1 0 0.127410 5.474653 11.443556 39 1 0 -0.477875 6.429117 13.629912 40 1 0 1.103639 10.238283 12.413217 41 1 0 1.703046 9.273205 10.204113 42 1 0 5.311359 8.158857 4.820297 43 1 0 5.575030 6.403474 4.967571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826981 4.935596 4.195360 0.000000 5 H 3.702350 5.077677 4.277503 0.977930 0.000000 6 N 7.608730 7.037375 3.893116 4.848615 4.157634 7 N 5.593460 5.985595 3.882277 2.771389 1.972511 8 N 5.645823 6.187244 2.863692 2.968455 2.550571 9 N 2.567241 5.636942 5.391014 4.192290 5.145746 10 N 9.353927 11.750822 12.365891 11.736433 12.702750 11 C 6.846061 6.514226 4.327168 4.047522 3.203416 12 C 6.913805 6.813445 2.889805 4.275090 3.806548 13 C 4.691548 6.141769 2.743157 2.421475 2.515028 14 C 3.350695 4.912613 2.963380 1.379664 1.912250 15 C 3.670872 3.696830 2.423448 2.479863 2.918328 16 C 3.527471 2.338214 3.594320 2.807937 3.131737 17 C 4.625892 1.340982 3.982216 4.133980 4.350211 18 C 5.554436 2.408150 3.567968 5.049518 5.307778 19 C 5.756300 3.567239 2.347157 4.837311 5.073405 20 C 5.090954 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279028 2.400295 3.206630 22 C 1.743978 4.999827 4.701658 2.897950 3.851569 23 C 1.714468 5.955733 7.082471 4.493492 5.400219 24 C 2.543713 6.140641 6.701861 4.926857 5.886725 25 C 3.989449 7.172382 7.768246 6.382399 7.346027 26 C 4.702340 8.075870 9.103387 7.341868 8.292119 27 C 6.078397 9.161638 10.157018 8.677261 9.634451 28 C 6.764903 9.439032 10.052722 9.151894 10.117766 29 C 6.301485 8.690615 8.869585 8.412637 9.369286 30 C 4.984974 7.538016 7.647052 7.027636 7.982914 31 C 8.198681 10.703633 11.318991 10.583014 11.549215 32 H 7.358404 6.777299 5.287402 4.628120 3.692148 33 H 7.414789 7.303671 2.668083 4.959931 4.646372 34 H 2.935186 2.589152 4.468995 2.439330 2.765482 35 H 6.156494 2.686992 4.499865 6.011494 6.322970 36 H 3.746471 5.605609 3.100950 3.329861 4.066978 37 H 2.445412 6.536581 8.110615 5.261905 6.110526 38 H 4.423786 8.104047 9.429101 7.189782 8.107651 39 H 6.777290 9.939413 11.171132 9.469072 10.413657 40 H 7.129226 9.157490 9.021914 9.036381 9.976011 41 H 4.920210 7.096102 6.724242 6.583797 7.511678 42 H 5.276451 6.509783 2.258742 3.356428 3.550297 43 H 4.720331 6.964688 3.799637 2.590052 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142710 0.000000 10 N 15.690285 14.234344 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424133 12 C 1.321338 2.198802 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894489 12.337362 14 C 4.487993 2.871643 2.438828 3.775486 11.376923 15 C 4.925927 3.716166 3.271734 3.609194 10.993524 16 C 5.567454 4.213578 4.203585 4.023553 11.138027 17 C 6.151777 5.158396 5.132635 4.816360 11.375226 18 C 6.404284 5.818727 5.492177 5.078641 11.234446 19 C 5.611592 5.280373 4.688485 5.040929 11.465597 20 C 4.706000 4.194273 3.475000 4.543023 11.514160 21 C 5.781612 4.333145 3.758426 2.409430 9.954670 22 C 7.088225 5.394850 5.043146 1.300228 8.874959 23 C 9.193342 7.252289 7.176652 2.307780 7.766709 24 C 9.304810 7.565028 7.249219 1.377644 6.863800 25 C 10.633388 8.977556 8.575962 2.459426 5.388839 26 C 11.809306 10.034614 9.737906 3.740651 4.831591 27 C 13.045129 11.337286 10.973670 4.879268 3.508945 28 C 13.220985 11.686598 11.179086 5.072663 2.596050 29 C 12.191755 10.803100 10.192257 4.226008 3.509945 30 C 10.862977 9.428873 8.851605 2.840320 4.833521 31 C 14.583485 13.095671 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576345 16.185366 33 H 2.151938 3.226384 2.129342 7.331530 14.509827 34 H 5.894293 4.218077 4.477547 4.119736 11.225386 35 H 7.448475 6.903200 6.570959 5.474412 10.937318 36 H 6.026703 4.879631 4.034413 2.564798 9.715330 37 H 10.052086 8.029081 8.068970 3.350892 7.730581 38 H 11.846403 9.943390 9.782247 4.094709 5.635357 39 H 13.955860 12.175952 11.877073 5.844904 3.487277 40 H 12.514656 11.283042 10.572280 4.860805 3.489032 41 H 10.086265 8.803280 8.125968 2.466299 5.652424 42 H 3.931495 3.305284 2.069411 4.941667 12.123987 43 H 4.147419 2.789978 2.085687 5.107593 12.423527 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516421 0.000000 15 C 4.651657 4.123906 2.679836 1.556810 0.000000 16 C 5.054762 5.058648 3.892842 2.587049 1.483643 17 C 5.768372 5.749552 4.984889 3.820854 2.456185 18 C 6.323591 5.872427 5.296599 4.363461 2.818345 19 C 5.754437 4.920992 4.476762 3.858977 2.417108 20 C 4.815784 3.857218 3.150639 2.663621 1.473781 21 C 5.482136 4.792816 2.596566 1.471410 1.575565 22 C 6.616659 6.176474 3.879163 2.616941 2.673205 23 C 8.507461 8.404659 6.080721 4.784810 4.870151 24 C 8.802690 8.378489 6.030826 4.829511 4.729999 25 C 10.203437 9.648869 7.307357 6.184194 5.974191 26 C 11.285935 10.868869 8.483731 7.328113 7.195642 27 C 12.579608 12.061609 9.688010 8.579703 8.374955 28 C 12.891496 12.166948 9.866481 8.845752 8.518956 29 C 11.965871 11.099463 8.883865 7.933782 7.525706 30 C 10.599853 9.794756 7.556437 6.562998 6.190469 31 C 14.291726 13.506365 11.228326 10.243970 9.882115 32 H 1.080276 3.135951 4.463153 4.879597 5.419903 33 H 3.151397 1.080335 2.874137 4.065696 4.433464 34 H 5.149541 5.491347 4.171491 2.767695 2.225735 35 H 7.391328 6.921439 6.321634 5.349449 3.795242 36 H 5.952339 4.887294 2.759250 2.183888 2.210241 37 H 9.278937 9.327618 7.024234 5.724510 5.841906 38 H 11.210049 10.980664 8.580048 7.379472 7.366655 39 H 13.431723 13.001133 10.602648 9.474138 9.315734 40 H 12.398640 11.382394 9.272066 8.418286 7.928011 41 H 9.924900 8.984271 6.846230 5.938456 5.481043 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897865 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650158 22 C 3.092657 4.135016 4.649198 4.579708 3.878132 23 C 4.718196 5.569403 6.307012 6.611239 6.137375 24 C 4.833691 5.573193 6.001681 6.182340 5.779594 25 C 6.094662 6.660939 6.900957 7.105810 6.849900 26 C 7.172728 7.728004 8.082113 8.395400 8.157416 27 C 8.381239 8.833811 9.055024 9.369109 9.222053 28 C 8.656463 9.010100 9.005393 9.230121 9.168010 29 C 7.798020 8.124699 7.972099 8.083568 8.035570 30 C 6.483519 6.908621 6.851689 6.937808 6.793230 31 C 10.024046 10.306605 10.218828 10.447911 10.453116 32 H 5.582332 6.220292 6.902675 6.486645 5.656844 33 H 5.540244 6.146016 6.023070 4.903306 3.887672 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368150 3.693208 2.727976 37 H 5.536811 6.330116 7.157624 7.569120 7.140504 38 H 7.225913 7.855986 8.393595 8.769926 8.468439 39 H 9.246943 9.701299 9.994750 10.366099 10.219152 40 H 8.292944 8.531376 8.197566 8.227283 8.255069 41 H 5.928130 6.327330 6.119261 6.070591 5.927822 42 H 4.310611 5.248961 5.263817 4.244439 2.945132 43 H 4.673816 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131785 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309962 7.333522 9.053361 9.471159 10.902312 33 H 5.002881 6.454097 8.788198 8.598621 9.772772 34 H 2.964923 3.067700 4.270518 4.687956 6.036494 35 H 4.858427 5.260353 6.671366 6.278311 6.992175 36 H 1.085505 2.130842 4.485784 3.910165 4.942612 37 H 4.931545 3.482847 1.080084 2.212078 2.944516 38 H 6.292705 4.840154 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068889 4.654642 3.406432 40 H 6.951289 6.156307 5.896652 4.634809 3.406415 41 H 4.470462 3.733066 4.038158 2.675450 2.146507 42 H 2.751658 4.144002 6.479123 6.199317 7.343160 43 H 3.081661 4.108576 6.086779 6.124495 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244604 13.629702 12.757670 11.381150 33 H 11.050504 12.173465 12.159538 11.018944 9.769878 34 H 6.968395 8.247922 8.695374 7.980245 6.649365 35 H 8.122239 8.979014 8.848395 7.833068 6.839011 36 H 6.261120 7.325518 7.309321 6.224358 4.934107 37 H 2.912920 4.246634 5.282464 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601378 9.716048 9.741273 8.657735 7.390709 43 H 8.486353 9.700931 9.954395 9.052019 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092834 5.545541 6.112543 0.000000 35 H 9.976199 7.940895 7.014249 4.185935 0.000000 36 H 8.628588 6.877395 4.862719 3.975740 5.102261 37 H 6.624869 9.745704 9.765945 4.961053 7.463620 38 H 4.587227 11.773289 11.260087 6.861043 8.498142 39 H 2.673161 14.057184 13.151621 9.032902 9.902199 40 H 2.673733 13.235325 11.204417 8.595519 7.992958 41 H 4.601418 10.754044 8.888950 6.245449 6.144792 42 H 11.049366 5.193823 2.567972 4.796049 6.230223 43 H 11.315241 4.804200 3.524017 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610021 2.252479 0.000000 39 H 8.324511 4.699808 2.461203 0.000000 40 H 6.547598 6.332084 4.958371 4.300149 0.000000 41 H 4.131952 4.784581 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828694 10.682535 8.926442 43 H 3.233019 6.967310 8.513381 10.567614 9.494037 41 42 43 41 H 0.000000 42 H 6.576259 0.000000 43 H 7.116810 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972808331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000020 -0.000011 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 338. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 856 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 338. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2881 1789. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000591 -0.000000263 -0.000000709 2 9 -0.000000376 0.000000214 0.000000440 3 9 -0.000000861 0.000001412 0.000000515 4 8 0.000000280 0.000000930 -0.000000746 5 1 0.000000295 0.000001228 -0.000000809 6 7 -0.000000569 0.000002786 -0.000000488 7 7 0.000000193 0.000001967 -0.000000715 8 7 -0.000000344 0.000001895 -0.000000377 9 7 0.000000249 -0.000000546 0.000000060 10 7 0.000000354 -0.000003403 0.000000943 11 6 -0.000000169 0.000002498 -0.000000527 12 6 -0.000000591 0.000002418 -0.000000258 13 6 -0.000000092 0.000001490 -0.000000455 14 6 0.000000009 0.000000871 -0.000000307 15 6 -0.000000396 0.000000840 0.000000257 16 6 -0.000000119 0.000000478 0.000000092 17 6 -0.000000428 0.000000191 0.000000390 18 6 -0.000000927 0.000000581 0.000000864 19 6 -0.000000801 0.000000725 0.000000917 20 6 -0.000000578 0.000000887 0.000000511 21 6 -0.000000061 0.000000447 -0.000000230 22 6 0.000000168 -0.000000093 -0.000000239 23 6 0.000000634 -0.000000984 -0.000000556 24 6 0.000000441 -0.000000966 -0.000000197 25 6 0.000000395 -0.000001582 -0.000000019 26 6 0.000000679 -0.000002058 -0.000000120 27 6 0.000000686 -0.000002432 0.000000055 28 6 0.000000372 -0.000002400 0.000000604 29 6 0.000000064 -0.000002117 0.000000703 30 6 0.000000099 -0.000001442 0.000000495 31 6 0.000000421 -0.000003201 0.000000263 32 1 -0.000000071 0.000002623 -0.000000807 33 1 -0.000000716 0.000002472 0.000000060 34 1 0.000000071 0.000000438 -0.000000246 35 1 -0.000000974 0.000000082 0.000001184 36 1 -0.000000235 0.000000413 0.000000138 37 1 0.000000946 -0.000001227 -0.000000753 38 1 0.000000965 -0.000001977 -0.000000510 39 1 0.000000932 -0.000002859 -0.000000160 40 1 -0.000000140 -0.000002103 0.000000949 41 1 -0.000000111 -0.000001211 0.000000597 42 1 -0.000000371 0.000001447 -0.000000106 43 1 0.000000083 0.000001533 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000066 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 37 DE= 3.41D-11 DEPred=-7.11D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00220 0.00596 0.01003 0.01091 Eigenvalues --- 0.01311 0.01531 0.01543 0.01683 0.01795 Eigenvalues --- 0.01826 0.01880 0.01922 0.02026 0.02086 Eigenvalues --- 0.02101 0.02147 0.02150 0.02181 0.02192 Eigenvalues --- 0.02206 0.02218 0.02227 0.02355 0.02399 Eigenvalues --- 0.02493 0.02519 0.02545 0.02572 0.02606 Eigenvalues --- 0.02994 0.03273 0.03505 0.04627 0.05264 Eigenvalues --- 0.05806 0.06231 0.06671 0.06912 0.07364 Eigenvalues --- 0.08434 0.08731 0.09159 0.10286 0.12374 Eigenvalues --- 0.13100 0.14646 0.15785 0.15815 0.15984 Eigenvalues --- 0.15997 0.16001 0.16008 0.16082 0.16126 Eigenvalues --- 0.16381 0.16582 0.17766 0.20348 0.21205 Eigenvalues --- 0.21991 0.22343 0.22854 0.22882 0.23818 Eigenvalues --- 0.23852 0.24233 0.24359 0.24577 0.25010 Eigenvalues --- 0.25184 0.25656 0.26043 0.28010 0.28500 Eigenvalues --- 0.29426 0.29831 0.30758 0.32128 0.32570 Eigenvalues --- 0.33068 0.33513 0.34362 0.34766 0.34874 Eigenvalues --- 0.34993 0.35221 0.35248 0.35313 0.35410 Eigenvalues --- 0.35422 0.35456 0.35564 0.35692 0.35954 Eigenvalues --- 0.36092 0.36269 0.38083 0.40646 0.42058 Eigenvalues --- 0.42515 0.43568 0.45321 0.45802 0.46280 Eigenvalues --- 0.46580 0.47682 0.48044 0.48815 0.49874 Eigenvalues --- 0.50789 0.51078 0.51981 0.52640 0.53469 Eigenvalues --- 0.54610 0.55733 0.56796 0.58565 0.61493 Eigenvalues --- 0.64774 0.67373 1.29997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.36686483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29030 0.70970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 -0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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-3.13346 D90 0.01755 -0.00000 -0.00000 -0.00000 -0.00000 0.01755 D91 0.00731 -0.00000 -0.00000 0.00000 -0.00000 0.00731 D92 -3.12487 0.00000 -0.00000 0.00000 0.00000 -3.12487 D93 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 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 0.000015 0.000004 NO Predicted change in Energy=-2.062740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602487 5.320581 7.275788 2 9 0 -1.119154 7.952034 3.828799 3 9 0 3.884854 9.618825 3.853071 4 8 0 3.103392 5.632189 4.900495 5 1 0 3.261717 5.388479 3.966747 6 7 0 5.284391 7.423980 0.958193 7 7 0 4.383100 6.024204 2.473712 8 7 0 4.961327 7.076816 3.091395 9 7 0 2.044155 7.546161 8.476810 10 7 0 -0.357428 9.391263 15.466285 11 6 0 4.599632 6.279308 1.195780 12 6 0 5.489936 7.900234 2.173457 13 6 0 4.931846 7.178741 4.542063 14 6 0 3.527090 6.935598 5.058856 15 6 0 2.413294 8.014039 4.917155 16 6 0 1.054577 7.524847 4.576896 17 6 0 0.110749 8.382445 4.145528 18 6 0 0.345735 9.813700 4.261795 19 6 0 1.634881 10.188163 4.203244 20 6 0 2.660067 9.353691 4.354602 21 6 0 3.056711 7.588227 6.290874 22 6 0 2.273419 6.928339 7.355950 23 6 0 0.972431 5.537704 8.855436 24 6 0 1.307093 6.770671 9.344715 25 6 0 0.949169 7.317501 10.667129 26 6 0 0.335729 6.520329 11.642472 27 6 0 -0.004011 7.049150 12.877406 28 6 0 0.273125 8.393230 13.154184 29 6 0 0.890766 9.198531 12.191444 30 6 0 1.224893 8.659421 10.958116 31 6 0 -0.076160 8.946295 14.435028 32 1 0 4.250972 5.616861 0.416936 33 1 0 5.997877 8.817150 2.434964 34 1 0 0.823175 6.473128 4.691297 35 1 0 -0.477181 10.450434 4.580991 36 1 0 3.682825 8.380614 6.688899 37 1 0 0.394902 4.755519 9.325784 38 1 0 0.127398 5.474656 11.443551 39 1 0 -0.477875 6.429114 13.629913 40 1 0 1.103662 10.238275 12.413232 41 1 0 1.703056 9.273203 10.204122 42 1 0 5.311351 8.158866 4.820300 43 1 0 5.575027 6.403485 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826983 4.935596 4.195360 0.000000 5 H 3.702352 5.077684 4.277505 0.977930 0.000000 6 N 7.608727 7.037372 3.893118 4.848611 4.157629 7 N 5.593463 5.985615 3.882290 2.771390 1.972511 8 N 5.645823 6.187247 2.863696 2.968454 2.550568 9 N 2.567241 5.636955 5.391017 4.192290 5.145747 10 N 9.353927 11.750859 12.365899 11.736431 12.702750 11 C 6.846060 6.514239 4.327179 4.047520 3.203413 12 C 6.913802 6.813436 2.889801 4.275086 3.806542 13 C 4.691551 6.141769 2.743157 2.421475 2.515026 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918333 16 C 3.527466 2.338214 3.594319 2.807938 3.131744 17 C 4.625886 1.340982 3.982215 4.133981 4.350218 18 C 5.554430 2.408150 3.567968 5.049519 5.307785 19 C 5.756295 3.567238 2.347157 4.837311 5.073410 20 C 5.090951 4.064926 1.349790 3.787362 4.029308 21 C 2.868282 4.861277 3.279029 2.400295 3.206631 22 C 1.743978 4.999830 4.701659 2.897950 3.851570 23 C 1.714468 5.955737 7.082472 4.493492 5.400220 24 C 2.543713 6.140653 6.701864 4.926857 5.886726 25 C 3.989449 7.172402 7.768250 6.382398 7.346027 26 C 4.702340 8.075888 9.103391 7.341866 8.292119 27 C 6.078397 9.161662 10.157023 8.677260 9.634451 28 C 6.764903 9.439063 10.052729 9.151892 10.117767 29 C 6.301485 8.690649 8.869593 8.412636 9.369288 30 C 4.984974 7.538045 7.647059 7.027635 7.982916 31 C 8.198681 10.703667 11.318999 10.583013 11.549216 32 H 7.358403 6.777321 5.287417 4.628118 3.692146 33 H 7.414784 7.303652 2.668066 4.959926 4.646366 34 H 2.935181 2.589151 4.468994 2.439330 2.765489 35 H 6.156488 2.686992 4.499865 6.011494 6.322977 36 H 3.746471 5.605610 3.100952 3.329860 4.066978 37 H 2.445412 6.536583 8.110616 5.261905 6.110527 38 H 4.423785 8.104058 9.429104 7.189780 8.107650 39 H 6.777289 9.939435 11.171136 9.469070 10.413656 40 H 7.129227 9.157528 9.021923 9.036380 9.976013 41 H 4.920211 7.096133 6.724250 6.583796 7.511681 42 H 5.276453 6.509781 2.258739 3.356429 3.550295 43 H 4.720335 6.964689 3.799636 2.590054 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619984 6.142709 0.000000 10 N 15.690286 14.234347 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192429 14.598428 13 C 3.609509 2.431492 1.454543 4.894486 12.337354 14 C 4.487992 2.871648 2.438829 3.775485 11.376921 15 C 4.925927 3.716180 3.271737 3.609198 10.993533 16 C 5.567451 4.213594 4.203587 4.023562 11.138046 17 C 6.151775 5.158416 5.132639 4.816371 11.375255 18 C 6.404285 5.818748 5.492182 5.078653 11.234478 19 C 5.611594 5.280392 4.688490 5.040937 11.465620 20 C 4.706002 4.194290 3.475004 4.543028 11.514173 21 C 5.781611 4.333151 3.758427 2.409430 9.954670 22 C 7.088223 5.394854 5.043147 1.300228 8.874958 23 C 9.193339 7.252292 7.176652 2.307780 7.766709 24 C 9.304809 7.565032 7.249218 1.377644 6.863800 25 C 10.633387 8.977559 8.575960 2.459426 5.388839 26 C 11.809304 10.034615 9.737903 3.740651 4.831591 27 C 13.045127 11.337288 10.973667 4.879268 3.508944 28 C 13.220985 11.686601 11.179084 5.072663 2.596050 29 C 12.191756 10.803104 10.192255 4.226008 3.509945 30 C 10.862979 9.428878 8.851603 2.840320 4.833521 31 C 14.583485 13.095674 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576351 16.185374 33 H 2.151938 3.226384 2.129342 7.331523 14.509819 34 H 5.894289 4.218090 4.477548 4.119744 11.225404 35 H 7.448476 6.903221 6.570964 5.474426 10.937358 36 H 6.026704 4.879636 4.034414 2.564796 9.715326 37 H 10.052083 8.029083 8.068970 3.350892 7.730581 38 H 11.846400 9.943390 9.782245 4.094710 5.635357 39 H 13.955858 12.175953 11.877071 5.844904 3.487276 40 H 12.514659 11.283047 10.572278 4.860805 3.489032 41 H 10.086268 8.803287 8.125967 2.466299 5.652424 42 H 3.931496 3.305284 2.069411 4.941664 12.123978 43 H 4.147421 2.789972 2.085687 5.107585 12.423508 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620610 1.516421 0.000000 15 C 4.651667 4.123901 2.679836 1.556810 0.000000 16 C 5.054773 5.058641 3.892842 2.587049 1.483643 17 C 5.768386 5.749544 4.984889 3.820854 2.456185 18 C 6.323607 5.872420 5.296600 4.363462 2.818346 19 C 5.754453 4.920986 4.476762 3.858977 2.417107 20 C 4.815797 3.857213 3.150639 2.663621 1.473781 21 C 5.482140 4.792813 2.596565 1.471410 1.575565 22 C 6.616661 6.176471 3.879162 2.616941 2.673206 23 C 8.507461 8.404656 6.080720 4.784810 4.870152 24 C 8.802692 8.378486 6.030823 4.829510 4.730003 25 C 10.203439 9.648865 7.307353 6.184193 5.974196 26 C 11.285936 10.868866 8.483726 7.328112 7.195647 27 C 12.579610 12.061606 9.688004 8.579702 8.374961 28 C 12.891500 12.166944 9.866474 8.845751 8.518964 29 C 11.965876 11.099460 8.883857 7.933781 7.525716 30 C 10.599859 9.794753 7.556431 6.562998 6.190478 31 C 14.291730 13.506361 11.228318 10.243969 9.882124 32 H 1.080276 3.135951 4.463152 4.879600 5.419916 33 H 3.151397 1.080335 2.874138 4.065690 4.433452 34 H 5.149547 5.491340 4.171491 2.767695 2.225735 35 H 7.391344 6.921432 6.321634 5.349450 3.795243 36 H 5.952342 4.887293 2.759249 2.183887 2.210241 37 H 9.278936 9.327615 7.024234 5.724510 5.841906 38 H 11.210048 10.980660 8.580045 7.379471 7.366657 39 H 13.431723 13.001129 10.602643 9.474137 9.315739 40 H 12.398648 11.382391 9.272057 8.418285 7.928022 41 H 9.924907 8.984269 6.846223 5.938456 5.481053 42 H 4.144446 2.665438 1.087237 2.176438 2.903290 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052072 3.624840 2.650158 22 C 3.092659 4.135018 4.649201 4.579710 3.878133 23 C 4.718198 5.569406 6.307014 6.611240 6.137375 24 C 4.833699 5.573203 6.001692 6.182347 5.779598 25 C 6.094673 6.660956 6.900974 7.105822 6.849907 26 C 7.172738 7.728018 8.082128 8.395410 8.157422 27 C 8.381251 8.833829 9.055044 9.369123 9.222061 28 C 8.656479 9.010125 9.005420 9.230140 9.168021 29 C 7.798038 8.124727 7.972129 8.083590 8.035583 30 C 6.483536 6.908646 6.851715 6.937827 6.793241 31 C 10.024063 10.306632 10.218858 10.447933 10.453128 32 H 5.582348 6.220313 6.902699 6.486667 5.656862 33 H 5.540229 6.145997 6.023050 4.903287 3.887656 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368151 3.693209 2.727977 37 H 5.536812 6.330117 7.157625 7.569120 7.140505 38 H 7.225919 7.855995 8.393605 8.769932 8.468443 39 H 9.246954 9.701316 9.994768 10.366112 10.219159 40 H 8.292965 8.531408 8.197601 8.227309 8.255084 41 H 5.928149 6.327357 6.119290 6.070612 5.927835 42 H 4.310609 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131786 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309967 7.333525 9.053362 9.471163 10.902317 33 H 5.002875 6.454091 8.788193 8.598615 9.772765 34 H 2.964924 3.067702 4.270520 4.687963 6.036506 35 H 4.858428 5.260357 6.671369 6.278324 6.992197 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944516 38 H 6.292705 4.840154 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634810 3.406415 41 H 4.470463 3.733067 4.038158 2.675450 2.146507 42 H 2.751657 4.144001 6.479124 6.199314 7.343155 43 H 3.081659 4.108573 6.086777 6.124488 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244608 13.629709 12.757679 11.381159 33 H 11.050498 12.173458 12.159530 11.018936 9.769871 34 H 6.968405 8.247934 8.695389 7.980263 6.649381 35 H 8.122257 8.979038 8.848428 7.833105 6.839042 36 H 6.261118 7.325516 7.309318 6.224355 4.934103 37 H 2.912920 4.246634 5.282464 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716044 9.741266 8.657728 7.390702 43 H 8.486343 9.700919 9.954379 9.052002 7.739469 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092851 5.545552 6.112530 0.000000 35 H 9.976236 7.940919 7.014230 4.185935 0.000000 36 H 8.628585 6.877400 4.862715 3.975741 5.102262 37 H 6.624868 9.745704 9.765940 4.961055 7.463621 38 H 4.587226 11.773289 11.260082 6.861049 8.498153 39 H 2.673161 14.057186 13.151614 9.032913 9.902222 40 H 2.673733 13.235337 11.204409 8.595538 7.993002 41 H 4.601418 10.754055 8.888942 6.245466 6.144827 42 H 11.049358 5.193824 2.567973 4.796048 6.230221 43 H 11.315223 4.804196 3.524024 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610021 2.252478 0.000000 39 H 8.324509 4.699807 2.461203 0.000000 40 H 6.547593 6.332085 4.958371 4.300149 0.000000 41 H 4.131948 4.784581 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828693 10.682530 8.926433 43 H 3.233015 6.967309 8.513374 10.567602 9.494018 41 42 43 41 H 0.000000 42 H 6.576251 0.000000 43 H 7.116795 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966521748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2480 1674. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000629 -0.000000239 -0.000000664 2 9 -0.000000334 0.000000198 0.000000460 3 9 -0.000000751 0.000001453 0.000000477 4 8 0.000000309 0.000000888 -0.000000731 5 1 0.000000266 0.000001242 -0.000000819 6 7 -0.000000504 0.000002738 -0.000000280 7 7 -0.000000109 0.000001992 -0.000000671 8 7 -0.000000197 0.000002003 -0.000000435 9 7 0.000000219 -0.000000525 0.000000008 10 7 0.000000328 -0.000003420 0.000000831 11 6 -0.000000164 0.000002542 -0.000000707 12 6 -0.000000509 0.000002350 -0.000000274 13 6 -0.000000075 0.000001460 -0.000000391 14 6 -0.000000018 0.000000854 -0.000000346 15 6 -0.000000296 0.000000794 0.000000175 16 6 -0.000000188 0.000000467 0.000000055 17 6 -0.000000490 0.000000399 0.000000388 18 6 -0.000000799 0.000000413 0.000000917 19 6 -0.000000878 0.000000718 0.000000913 20 6 -0.000000794 0.000000973 0.000000510 21 6 -0.000000075 0.000000441 -0.000000111 22 6 0.000000203 -0.000000141 -0.000000256 23 6 0.000000689 -0.000000964 -0.000000561 24 6 0.000000395 -0.000001034 -0.000000199 25 6 0.000000427 -0.000001533 0.000000020 26 6 0.000000714 -0.000002034 -0.000000144 27 6 0.000000698 -0.000002478 0.000000039 28 6 0.000000368 -0.000002511 0.000000468 29 6 0.000000069 -0.000002061 0.000000651 30 6 0.000000098 -0.000001526 0.000000441 31 6 0.000000382 -0.000003064 0.000000601 32 1 -0.000000127 0.000002651 -0.000000823 33 1 -0.000000723 0.000002408 0.000000050 34 1 0.000000069 0.000000378 -0.000000239 35 1 -0.000000941 0.000000084 0.000001185 36 1 -0.000000220 0.000000464 0.000000131 37 1 0.000000939 -0.000001227 -0.000000760 38 1 0.000000975 -0.000002003 -0.000000505 39 1 0.000000929 -0.000002864 -0.000000142 40 1 -0.000000166 -0.000002065 0.000000955 41 1 -0.000000122 -0.000001194 0.000000588 42 1 -0.000000340 0.000001478 -0.000000105 43 1 0.000000114 0.000001495 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000027 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 38 DE= -2.73D-12 DEPred=-2.06D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00279 0.00448 0.01005 0.01095 Eigenvalues --- 0.01301 0.01542 0.01554 0.01691 0.01794 Eigenvalues --- 0.01819 0.01879 0.01924 0.02018 0.02084 Eigenvalues --- 0.02101 0.02145 0.02149 0.02182 0.02194 Eigenvalues --- 0.02206 0.02219 0.02228 0.02349 0.02393 Eigenvalues --- 0.02473 0.02510 0.02532 0.02590 0.02607 Eigenvalues --- 0.03060 0.03272 0.03526 0.04549 0.05264 Eigenvalues --- 0.05801 0.06231 0.06647 0.06889 0.07320 Eigenvalues --- 0.08436 0.08700 0.09150 0.10290 0.12591 Eigenvalues --- 0.13038 0.14545 0.15782 0.15837 0.15986 Eigenvalues --- 0.15997 0.16001 0.16008 0.16076 0.16139 Eigenvalues --- 0.16353 0.16523 0.17758 0.20386 0.21221 Eigenvalues --- 0.22003 0.22318 0.22823 0.22899 0.23836 Eigenvalues --- 0.23844 0.24231 0.24342 0.24585 0.25010 Eigenvalues --- 0.25181 0.25410 0.26051 0.28073 0.28524 Eigenvalues --- 0.29650 0.29879 0.30826 0.32177 0.32826 Eigenvalues --- 0.33116 0.33608 0.34335 0.34755 0.34890 Eigenvalues --- 0.34996 0.35221 0.35237 0.35314 0.35411 Eigenvalues --- 0.35427 0.35462 0.35565 0.35691 0.35955 Eigenvalues --- 0.36099 0.36291 0.38085 0.40530 0.42063 Eigenvalues --- 0.42521 0.44248 0.45325 0.45798 0.46158 Eigenvalues --- 0.46592 0.47698 0.48189 0.48709 0.49742 Eigenvalues --- 0.50800 0.51126 0.52038 0.52598 0.53444 Eigenvalues --- 0.54545 0.55767 0.56824 0.58559 0.61469 Eigenvalues --- 0.64792 0.67421 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.71645595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08407491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000020 0.000004 NO Predicted change in Energy=-6.471238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602509 5.320569 7.275796 2 9 0 -1.119150 7.952045 3.828820 3 9 0 3.884865 9.618821 3.853080 4 8 0 3.103392 5.632184 4.900495 5 1 0 3.261705 5.388479 3.966743 6 7 0 5.284381 7.423987 0.958186 7 7 0 4.383071 6.024218 2.473700 8 7 0 4.961321 7.076814 3.091387 9 7 0 2.044163 7.546156 8.476811 10 7 0 -0.357463 9.391278 15.466266 11 6 0 4.599602 6.279327 1.195768 12 6 0 5.489941 7.900229 2.173453 13 6 0 4.931850 7.178730 4.542056 14 6 0 3.527095 6.935591 5.058856 15 6 0 2.413302 8.014036 4.917161 16 6 0 1.054582 7.524849 4.576906 17 6 0 0.110755 8.382451 4.145545 18 6 0 0.345747 9.813704 4.261814 19 6 0 1.634894 10.188165 4.203259 20 6 0 2.660077 9.353689 4.354611 21 6 0 3.056724 7.588219 6.290877 22 6 0 2.273433 6.928331 7.355954 23 6 0 0.972449 5.537694 8.855442 24 6 0 1.307103 6.770666 9.344717 25 6 0 0.949172 7.317499 10.667127 26 6 0 0.335745 6.520325 11.642477 27 6 0 -0.004004 7.049149 12.877407 28 6 0 0.273109 8.393237 13.154174 29 6 0 0.890737 9.198540 12.191428 30 6 0 1.224874 8.659426 10.958104 31 6 0 -0.076186 8.946306 14.435013 32 1 0 4.250926 5.616892 0.416922 33 1 0 5.997899 8.817134 2.434964 34 1 0 0.823177 6.473131 4.691307 35 1 0 -0.477165 10.450441 4.581016 36 1 0 3.682841 8.380604 6.688901 37 1 0 0.394922 4.755508 9.325791 38 1 0 0.127431 5.474647 11.443564 39 1 0 -0.477858 6.429111 13.629918 40 1 0 1.103616 10.238290 12.413208 41 1 0 1.703026 9.273210 10.204105 42 1 0 5.311363 8.158851 4.820297 43 1 0 5.575028 6.403467 4.967569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119935 0.000000 3 F 5.949714 5.274362 0.000000 4 O 2.826979 4.935595 4.195360 0.000000 5 H 3.702348 5.077675 4.277504 0.977930 0.000000 6 N 7.608728 7.037371 3.893116 4.848615 4.157635 7 N 5.593458 5.985591 3.882276 2.771389 1.972511 8 N 5.645821 6.187242 2.863692 2.968455 2.550572 9 N 2.567241 5.636942 5.391012 4.192289 5.145745 10 N 9.353927 11.750817 12.365889 11.736432 12.702748 11 C 6.846059 6.514221 4.327167 4.047522 3.203416 12 C 6.913803 6.813443 2.889805 4.275090 3.806548 13 C 4.691546 6.141769 2.743157 2.421475 2.515028 14 C 3.350694 4.912613 2.963379 1.379664 1.912250 15 C 3.670873 3.696830 2.423448 2.479863 2.918327 16 C 3.527475 2.338213 3.594320 2.807937 3.131735 17 C 4.625897 1.340982 3.982216 4.133980 4.350209 18 C 5.554439 2.408149 3.567968 5.049518 5.307777 19 C 5.756303 3.567239 2.347157 4.837312 5.073405 20 C 5.090955 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861277 3.279027 2.400294 3.206629 22 C 1.743978 4.999828 4.701656 2.897949 3.851568 23 C 1.714468 5.955737 7.082470 4.493491 5.400217 24 C 2.543713 6.140642 6.701859 4.926856 5.886724 25 C 3.989449 7.172381 7.768244 6.382398 7.346025 26 C 4.702340 8.075876 9.103386 7.341866 8.292117 27 C 6.078397 9.161643 10.157016 8.677259 9.634449 28 C 6.764903 9.439029 10.052720 9.151892 10.117765 29 C 6.301485 8.690605 8.869582 8.412636 9.369285 30 C 4.984973 7.538005 7.647049 7.027635 7.982913 31 C 8.198681 10.703629 11.318989 10.583013 11.549214 32 H 7.358402 6.777293 5.287402 4.628120 3.692149 33 H 7.414787 7.303670 2.668083 4.959931 4.646372 34 H 2.935190 2.589152 4.468995 2.439330 2.765480 35 H 6.156497 2.686992 4.499865 6.011493 6.322969 36 H 3.746470 5.605609 3.100948 3.329861 4.066978 37 H 2.445412 6.536586 8.110615 5.261903 6.110524 38 H 4.423786 8.104061 9.429100 7.189779 8.107648 39 H 6.777290 9.939422 11.171130 9.469070 10.413655 40 H 7.129226 9.157473 9.021911 9.036381 9.976010 41 H 4.920210 7.096084 6.724239 6.583797 7.511678 42 H 5.276449 6.509784 2.258743 3.356428 3.550297 43 H 4.720328 6.964687 3.799637 2.590051 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619979 6.142709 0.000000 10 N 15.690284 14.234343 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819764 15.424132 12 C 1.321338 2.198802 1.341661 7.192431 14.598432 13 C 3.609509 2.431492 1.454543 4.894490 12.337364 14 C 4.487993 2.871642 2.438828 3.775485 11.376923 15 C 4.925925 3.716163 3.271733 3.609194 10.993523 16 C 5.567451 4.213574 4.203582 4.023553 11.138024 17 C 6.151773 5.158392 5.132633 4.816360 11.375223 18 C 6.404281 5.818723 5.492175 5.078640 11.234442 19 C 5.611589 5.280370 4.688483 5.040928 11.465594 20 C 4.705998 4.194271 3.474998 4.543022 11.514158 21 C 5.781611 4.333144 3.758425 2.409430 9.954670 22 C 7.088224 5.394848 5.043145 1.300228 8.874958 23 C 9.193341 7.252287 7.176651 2.307780 7.766709 24 C 9.304809 7.565027 7.249218 1.377644 6.863800 25 C 10.633387 8.977555 8.575961 2.459426 5.388839 26 C 11.809304 10.034612 9.737904 3.740650 4.831591 27 C 13.045127 11.337284 10.973668 4.879267 3.508944 28 C 13.220984 11.686597 11.179086 5.072663 2.596050 29 C 12.191754 10.803099 10.192258 4.226009 3.509945 30 C 10.862977 9.428872 8.851606 2.840321 4.833521 31 C 14.583484 13.095670 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576344 16.185364 33 H 2.151938 3.226384 2.129342 7.331529 14.509827 34 H 5.894291 4.218073 4.477545 4.119736 11.225383 35 H 7.448472 6.903196 6.570957 5.474411 10.937313 36 H 6.026702 4.879631 4.034413 2.564798 9.715331 37 H 10.052085 8.029079 8.068968 3.350892 7.730580 38 H 11.846401 9.943387 9.782243 4.094708 5.635358 39 H 13.955858 12.175950 11.877071 5.844903 3.487277 40 H 12.514656 11.283042 10.572282 4.860806 3.489032 41 H 10.086265 8.803281 8.125971 2.466301 5.652424 42 H 3.931495 3.305284 2.069411 4.941668 12.123989 43 H 4.147419 2.789977 2.085687 5.107595 12.423530 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620613 1.516421 0.000000 15 C 4.651654 4.123905 2.679836 1.556810 0.000000 16 C 5.054759 5.058646 3.892842 2.587049 1.483643 17 C 5.768367 5.749549 4.984889 3.820853 2.456185 18 C 6.323586 5.872424 5.296599 4.363460 2.818345 19 C 5.754434 4.920990 4.476762 3.858978 2.417108 20 C 4.815781 3.857217 3.150640 2.663621 1.473781 21 C 5.482135 4.792815 2.596566 1.471410 1.575566 22 C 6.616657 6.176473 3.879162 2.616941 2.673206 23 C 8.507459 8.404658 6.080720 4.784809 4.870152 24 C 8.802689 8.378488 6.030825 4.829510 4.730000 25 C 10.203435 9.648868 7.307358 6.184193 5.974191 26 C 11.285933 10.868867 8.483729 7.328112 7.195644 27 C 12.579606 12.061608 9.688009 8.579702 8.374956 28 C 12.891494 12.166948 9.866482 8.845752 8.518955 29 C 11.965869 11.099464 8.883869 7.933783 7.525704 30 C 10.599852 9.794757 7.556441 6.562999 6.190467 31 C 14.291724 13.506365 11.228328 10.243970 9.882114 32 H 1.080276 3.135951 4.463153 4.879596 5.419900 33 H 3.151397 1.080335 2.874137 4.065696 4.433464 34 H 5.149537 5.491346 4.171491 2.767695 2.225735 35 H 7.391323 6.921437 6.321633 5.349448 3.795242 36 H 5.952338 4.887293 2.759251 2.183887 2.210241 37 H 9.278935 9.327616 7.024232 5.724509 5.841907 38 H 11.210046 10.980661 8.580044 7.379470 7.366657 39 H 13.431720 13.001130 10.602646 9.474137 9.315735 40 H 12.398639 11.382396 9.272071 8.418287 7.928007 41 H 9.924899 8.984273 6.846236 5.938457 5.481039 42 H 4.144445 2.665437 1.087237 2.176438 2.903293 43 H 3.897865 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052071 3.624841 2.650158 22 C 3.092658 4.135017 4.649199 4.579709 3.878132 23 C 4.718199 5.569407 6.307015 6.611242 6.137376 24 C 4.833692 5.573194 6.001682 6.182341 5.779594 25 C 6.094661 6.660939 6.900956 7.105810 6.849900 26 C 7.172732 7.728009 8.082118 8.395404 8.157417 27 C 8.381241 8.833815 9.055028 9.369111 9.222054 28 C 8.656461 9.010098 9.005391 9.230120 9.168009 29 C 7.798015 8.124692 7.972090 8.083562 8.035567 30 C 6.483514 6.908613 6.851680 6.937802 6.793227 31 C 10.024044 10.306602 10.218825 10.447909 10.453114 32 H 5.582328 6.220286 6.902670 6.486641 5.656841 33 H 5.540243 6.146014 6.023068 4.903305 3.887671 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368149 3.693208 2.727975 37 H 5.536814 6.330120 7.157627 7.569123 7.140506 38 H 7.225921 7.855997 8.393606 8.769933 8.468442 39 H 9.246948 9.701306 9.994757 10.366104 10.219154 40 H 8.292936 8.531363 8.197552 8.227274 8.255063 41 H 5.928120 6.327316 6.119245 6.070580 5.927816 42 H 4.310612 5.248962 5.263818 4.244440 2.945134 43 H 4.673815 5.869445 6.282769 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309961 7.333520 9.053359 9.471157 10.902310 33 H 5.002880 6.454096 8.788197 8.598621 9.772771 34 H 2.964924 3.067701 4.270520 4.687956 6.036494 35 H 4.858426 5.260354 6.671370 6.278312 6.992175 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944516 38 H 6.292704 4.840153 2.723308 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406431 40 H 6.951290 6.156307 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751658 4.144002 6.479122 6.199317 7.343160 43 H 3.081662 4.108576 6.086777 6.124496 7.397227 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244602 13.629700 12.757668 11.381148 33 H 11.050503 12.173463 12.159538 11.018946 9.769880 34 H 6.968399 8.247924 8.695372 7.980240 6.649360 35 H 8.122245 8.979018 8.848391 7.833057 6.839000 36 H 6.261118 7.325517 7.309322 6.224361 4.934110 37 H 2.912921 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601376 9.716047 9.741275 8.657740 7.390713 43 H 8.486350 9.700930 9.954398 9.052026 7.739490 31 32 33 34 35 31 C 0.000000 32 H 15.043796 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092832 5.545537 6.112542 0.000000 35 H 9.976195 7.940889 7.014248 4.185934 0.000000 36 H 8.628589 6.877394 4.862718 3.975740 5.102260 37 H 6.624868 9.745702 9.765943 4.961056 7.463624 38 H 4.587227 11.773287 11.260084 6.861050 8.498154 39 H 2.673161 14.057182 13.151618 9.032906 9.902208 40 H 2.673733 13.235322 11.204420 8.595511 7.992941 41 H 4.601418 10.754042 8.888953 6.245440 6.144772 42 H 11.049368 5.193823 2.567972 4.796050 6.230224 43 H 11.315244 4.804200 3.524017 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610019 2.252481 0.000000 39 H 8.324509 4.699808 2.461203 0.000000 40 H 6.547602 6.332083 4.958371 4.300149 0.000000 41 H 4.131958 4.784580 4.295095 4.957958 2.484111 42 H 2.488561 7.486896 8.828690 10.682532 8.926449 43 H 3.233022 6.967307 8.513374 10.567610 9.494047 41 42 43 41 H 0.000000 42 H 6.576266 0.000000 43 H 7.116821 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974435698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000012 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000552 -0.000000315 -0.000000709 2 9 -0.000000410 0.000000221 0.000000405 3 9 -0.000000839 0.000001411 0.000000501 4 8 0.000000314 0.000000987 -0.000000806 5 1 0.000000304 0.000001246 -0.000000784 6 7 -0.000000599 0.000002748 -0.000000451 7 7 0.000000196 0.000001943 -0.000000807 8 7 -0.000000295 0.000001929 -0.000000272 9 7 0.000000144 -0.000000538 0.000000098 10 7 0.000000370 -0.000003412 0.000000929 11 6 -0.000000168 0.000002545 -0.000000601 12 6 -0.000000534 0.000002410 -0.000000390 13 6 -0.000000148 0.000001532 -0.000000444 14 6 -0.000000028 0.000000756 -0.000000241 15 6 -0.000000348 0.000000859 0.000000291 16 6 -0.000000073 0.000000484 0.000000115 17 6 -0.000000414 0.000000079 0.000000490 18 6 -0.000000972 0.000000708 0.000000823 19 6 -0.000000847 0.000000749 0.000000932 20 6 -0.000000520 0.000000774 0.000000566 21 6 -0.000000067 0.000000523 -0.000000387 22 6 0.000000197 -0.000000108 -0.000000171 23 6 0.000000597 -0.000000965 -0.000000569 24 6 0.000000538 -0.000000919 -0.000000160 25 6 0.000000371 -0.000001598 -0.000000019 26 6 0.000000710 -0.000002053 -0.000000201 27 6 0.000000610 -0.000002721 -0.000000039 28 6 0.000000409 -0.000002413 0.000000507 29 6 0.000000210 -0.000001980 0.000000480 30 6 0.000000097 -0.000001488 0.000000461 31 6 0.000000311 -0.000003051 0.000000613 32 1 -0.000000082 0.000002624 -0.000000783 33 1 -0.000000697 0.000002439 0.000000082 34 1 0.000000066 0.000000474 -0.000000237 35 1 -0.000000975 0.000000053 0.000001159 36 1 -0.000000246 0.000000376 0.000000152 37 1 0.000000939 -0.000001210 -0.000000755 38 1 0.000000961 -0.000001940 -0.000000494 39 1 0.000000901 -0.000002853 -0.000000106 40 1 -0.000000130 -0.000002078 0.000000998 41 1 -0.000000107 -0.000001228 0.000000634 42 1 -0.000000382 0.000001459 -0.000000103 43 1 0.000000084 0.000001540 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000076 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 39 DE= 2.68D-11 DEPred=-6.47D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00219 0.00586 0.00992 0.01094 Eigenvalues --- 0.01310 0.01531 0.01541 0.01682 0.01795 Eigenvalues --- 0.01832 0.01881 0.01925 0.02025 0.02086 Eigenvalues --- 0.02102 0.02146 0.02150 0.02182 0.02193 Eigenvalues --- 0.02206 0.02218 0.02228 0.02356 0.02399 Eigenvalues --- 0.02491 0.02520 0.02543 0.02576 0.02604 Eigenvalues --- 0.02991 0.03271 0.03511 0.04677 0.05261 Eigenvalues --- 0.05809 0.06240 0.06670 0.06921 0.07362 Eigenvalues --- 0.08417 0.08710 0.09166 0.10237 0.12343 Eigenvalues --- 0.13095 0.14627 0.15770 0.15806 0.15986 Eigenvalues --- 0.15998 0.16002 0.16008 0.16079 0.16148 Eigenvalues --- 0.16385 0.16521 0.17757 0.20332 0.21168 Eigenvalues --- 0.21988 0.22335 0.22855 0.22860 0.23818 Eigenvalues --- 0.23855 0.24241 0.24350 0.24575 0.25012 Eigenvalues --- 0.25189 0.25695 0.26051 0.27976 0.28559 Eigenvalues --- 0.29378 0.29835 0.30756 0.32166 0.32518 Eigenvalues --- 0.33088 0.33486 0.34368 0.34749 0.34891 Eigenvalues --- 0.34996 0.35224 0.35259 0.35327 0.35412 Eigenvalues --- 0.35424 0.35460 0.35566 0.35695 0.35956 Eigenvalues --- 0.36104 0.36269 0.37960 0.40520 0.42032 Eigenvalues --- 0.42520 0.43516 0.45370 0.45802 0.46334 Eigenvalues --- 0.46601 0.47705 0.47961 0.48712 0.49933 Eigenvalues --- 0.50722 0.51109 0.51956 0.52810 0.53471 Eigenvalues --- 0.54573 0.55822 0.56802 0.58571 0.61458 Eigenvalues --- 0.64838 0.67291 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.15976425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00162907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 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2.07660 A44 2.18329 0.00000 0.00000 0.00000 0.00000 2.18330 A45 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 A46 2.13255 0.00000 0.00000 0.00000 0.00000 2.13256 A47 1.93688 0.00000 0.00000 0.00000 0.00000 1.93688 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99307 -0.00000 0.00000 0.00000 0.00000 1.99307 A50 2.19261 0.00000 0.00000 0.00000 0.00000 2.19261 A51 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A52 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 -0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A57 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 -0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 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0.00000 -0.00000 -0.00000 -2.56167 D41 2.45405 0.00000 0.00000 0.00000 0.00000 2.45405 D42 -0.06516 0.00000 0.00000 0.00000 0.00000 -0.06516 D43 0.07369 -0.00000 0.00000 0.00001 0.00001 0.07370 D44 2.66505 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39173 -0.00000 0.00000 0.00001 0.00001 -2.39172 D46 0.19963 -0.00000 0.00000 -0.00000 -0.00000 0.19963 D47 -2.88225 0.00000 0.00000 0.00000 0.00000 -2.88224 D48 0.27400 0.00000 0.00000 -0.00000 -0.00000 0.27400 D49 -0.29369 0.00000 0.00000 0.00000 0.00000 -0.29369 D50 2.86256 -0.00000 0.00000 -0.00000 -0.00000 2.86256 D51 2.28231 0.00000 0.00000 0.00000 0.00000 2.28231 D52 -0.84463 0.00000 0.00000 -0.00000 -0.00000 -0.84463 D53 0.08565 0.00000 0.00000 0.00000 0.00000 0.08565 D54 3.07840 -0.00000 0.00000 -0.00000 -0.00000 3.07840 D55 -2.46150 0.00000 0.00000 0.00000 0.00000 -2.46149 D56 0.53125 -0.00000 0.00000 -0.00000 -0.00000 0.53125 D57 1.25642 -0.00000 0.00000 0.00000 0.00000 1.25642 D58 -2.03401 -0.00000 0.00000 -0.00000 -0.00000 -2.03402 D59 -0.19847 -0.00000 0.00000 -0.00000 -0.00000 -0.19847 D60 -2.55351 -0.00000 0.00000 -0.00000 -0.00000 -2.55351 D61 2.32444 -0.00000 0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 -0.00000 -0.00000 -2.82713 D68 0.52388 0.00000 0.00000 -0.00000 -0.00000 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 -0.00000 -0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 0.00000 0.00000 0.00000 0.00000 2.63959 D73 2.73175 -0.00000 0.00000 -0.00000 -0.00000 2.73175 D74 -0.25465 -0.00000 0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13187 -0.00000 0.00000 -0.00004 -0.00004 -0.13192 D76 2.99685 -0.00000 0.00000 -0.00004 -0.00004 2.99681 D77 1.18586 -0.00000 0.00000 -0.00004 -0.00004 1.18582 D78 -1.96861 -0.00000 0.00000 -0.00004 -0.00004 -1.96864 D79 -2.74629 -0.00000 0.00000 -0.00004 -0.00004 -2.74632 D80 0.38244 -0.00000 0.00000 -0.00003 -0.00003 0.38240 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00001 0.00001 -3.13903 D83 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01286 -0.00000 0.00000 -0.00001 -0.00001 -3.01287 D86 0.12956 -0.00000 0.00000 -0.00001 -0.00001 0.12954 D87 0.13707 -0.00000 0.00000 -0.00001 -0.00001 0.13706 D88 -3.00370 -0.00000 0.00000 -0.00001 -0.00001 -3.00371 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00731 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.612520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602432 5.320605 7.275768 2 9 0 -1.119156 7.952022 3.828746 3 9 0 3.884845 9.618832 3.853072 4 8 0 3.103386 5.632198 4.900497 5 1 0 3.261741 5.388474 3.966758 6 7 0 5.284401 7.423971 0.958207 7 7 0 4.383160 6.024173 2.473738 8 7 0 4.961339 7.076816 3.091411 9 7 0 2.044139 7.546168 8.476808 10 7 0 -0.357356 9.391234 15.466323 11 6 0 4.599688 6.279273 1.195804 12 6 0 5.489919 7.900247 2.173468 13 6 0 4.931839 7.178756 4.542078 14 6 0 3.527079 6.935608 5.058858 15 6 0 2.413279 8.014045 4.917142 16 6 0 1.054568 7.524846 4.576869 17 6 0 0.110741 8.382439 4.145488 18 6 0 0.345721 9.813695 4.261752 19 6 0 1.634866 10.188165 4.203215 20 6 0 2.660052 9.353696 4.354589 21 6 0 3.056685 7.588239 6.290869 22 6 0 2.273390 6.928352 7.355942 23 6 0 0.972386 5.537725 8.855420 24 6 0 1.307070 6.770682 9.344709 25 6 0 0.949163 7.317504 10.667131 26 6 0 0.335719 6.520331 11.642471 27 6 0 -0.004003 7.049144 12.877414 28 6 0 0.273157 8.393217 13.154204 29 6 0 0.890803 9.198518 12.191468 30 6 0 1.224911 8.659416 10.958131 31 6 0 -0.076106 8.946273 14.435058 32 1 0 4.251062 5.616801 0.416966 33 1 0 5.997819 8.817186 2.434968 34 1 0 0.823169 6.473127 4.691270 35 1 0 -0.477202 10.450427 4.580935 36 1 0 3.682793 8.380630 6.688896 37 1 0 0.394848 4.755544 9.325764 38 1 0 0.127370 5.474664 11.443541 39 1 0 -0.477870 6.429108 13.629918 40 1 0 1.103719 10.238256 12.413266 41 1 0 1.703078 9.273199 10.204139 42 1 0 5.311334 8.158885 4.820312 43 1 0 5.575020 6.403507 4.967613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119898 0.000000 3 F 5.949707 5.274360 0.000000 4 O 2.826989 4.935595 4.195359 0.000000 5 H 3.702359 5.077704 4.277512 0.977930 0.000000 6 N 7.608720 7.037356 3.893125 4.848601 4.157617 7 N 5.593474 5.985661 3.882327 2.771395 1.972512 8 N 5.645828 6.187250 2.863706 2.968451 2.550561 9 N 2.567242 5.636988 5.391017 4.192289 5.145751 10 N 9.353928 11.750951 12.365907 11.736429 12.702754 11 C 6.846061 6.514266 4.327209 4.047515 3.203406 12 C 6.913796 6.813406 2.889787 4.275076 3.806529 13 C 4.691560 6.141769 2.743155 2.421476 2.515020 14 C 3.350700 4.912613 2.963378 1.379664 1.912252 15 C 3.670859 3.696829 2.423447 2.479863 2.918345 16 C 3.527448 2.338213 3.594319 2.807937 3.131762 17 C 4.625865 1.340982 3.982214 4.133980 4.350238 18 C 5.554411 2.408150 3.567967 5.049519 5.307803 19 C 5.756281 3.567240 2.347156 4.837313 5.073427 20 C 5.090940 4.064925 1.349790 3.787362 4.029320 21 C 2.868282 4.861279 3.279025 2.400294 3.206634 22 C 1.743979 4.999838 4.701656 2.897951 3.851575 23 C 1.714467 5.955739 7.082467 4.493496 5.400226 24 C 2.543714 6.140683 6.701863 4.926857 5.886731 25 C 3.989450 7.172452 7.768252 6.382398 7.346031 26 C 4.702340 8.075933 9.103392 7.341865 8.292122 27 C 6.078397 9.161722 10.157026 8.677258 9.634454 28 C 6.764904 9.439139 10.052735 9.151891 10.117771 29 C 6.301486 8.690731 8.869600 8.412635 9.369292 30 C 4.984974 7.538115 7.647064 7.027634 7.982921 31 C 8.198682 10.703753 11.319006 10.583011 11.549219 32 H 7.358406 6.777370 5.287456 4.628115 3.692142 33 H 7.414772 7.303592 2.668017 4.959912 4.646350 34 H 2.935165 2.589151 4.468993 2.439330 2.765506 35 H 6.156466 2.686991 4.499865 6.011494 6.322995 36 H 3.746475 5.605611 3.100946 3.329860 4.066979 37 H 2.445412 6.536580 8.110611 5.261909 6.110534 38 H 4.423785 8.104088 9.429103 7.189779 8.107651 39 H 6.777290 9.939491 11.171139 9.469068 10.413658 40 H 7.129228 9.157621 9.021933 9.036379 9.976018 41 H 4.920211 7.096206 6.724256 6.583796 7.511687 42 H 5.276462 6.509777 2.258732 3.356429 3.550290 43 H 4.720351 6.964690 3.799633 2.590057 2.717216 6 7 8 9 10 6 N 0.000000 7 N 2.251334 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188015 6.619996 6.142706 0.000000 10 N 15.690283 14.234355 13.666875 7.617399 0.000000 11 C 1.354850 1.321013 2.088108 7.819775 15.424147 12 C 1.321338 2.198802 1.341661 7.192417 14.598413 13 C 3.609510 2.431489 1.454543 4.894477 12.337333 14 C 4.487986 2.871661 2.438829 3.775484 11.376918 15 C 4.925921 3.716214 3.271742 3.609210 10.993557 16 C 5.567439 4.213634 4.203591 4.023584 11.138094 17 C 6.151762 5.158462 5.132643 4.816400 11.375328 18 C 6.404276 5.818797 5.492188 5.078681 11.234554 19 C 5.611591 5.280440 4.688499 5.040957 11.465673 20 C 4.706002 4.194333 3.475013 4.543038 11.514200 21 C 5.781607 4.333166 3.758428 2.409430 9.954669 22 C 7.088218 5.394867 5.043147 1.300228 8.874959 23 C 9.193333 7.252302 7.176653 2.307780 7.766710 24 C 9.304804 7.565042 7.249216 1.377644 6.863801 25 C 10.633383 8.977569 8.575956 2.459426 5.388839 26 C 11.809298 10.034622 9.737898 3.740650 4.831592 27 C 13.045122 11.337295 10.973661 4.879268 3.508945 28 C 13.220982 11.686610 11.179077 5.072663 2.596051 29 C 12.191755 10.803116 10.192248 4.226008 3.509945 30 C 10.862977 9.428890 8.851598 2.840320 4.833521 31 C 14.583483 13.095683 12.551854 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576364 16.185395 33 H 2.151938 3.226383 2.129342 7.331500 14.509790 34 H 5.894273 4.218121 4.477548 4.119768 11.225452 35 H 7.448467 6.903269 6.570971 5.474459 10.937455 36 H 6.026703 4.879648 4.034415 2.564789 9.715315 37 H 10.052077 8.029092 8.068971 3.350891 7.730582 38 H 11.846392 9.943394 9.782240 4.094709 5.635358 39 H 13.955851 12.175958 11.877064 5.844904 3.487277 40 H 12.514659 11.283061 10.572271 4.860805 3.489032 41 H 10.086267 8.803302 8.125962 2.466299 5.652424 42 H 3.931498 3.305285 2.069412 4.941654 12.123955 43 H 4.147426 2.789953 2.085685 5.107567 12.423466 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480940 2.538172 0.000000 14 C 4.062567 3.620600 1.516421 0.000000 15 C 4.651686 4.123883 2.679837 1.556810 0.000000 16 C 5.054794 5.058617 3.892842 2.587049 1.483643 17 C 5.768413 5.749515 4.984889 3.820854 2.456185 18 C 6.323640 5.872392 5.296600 4.363462 2.818346 19 C 5.754488 4.920963 4.476762 3.858979 2.417109 20 C 4.815827 3.857194 3.150640 2.663621 1.473780 21 C 5.482147 4.792803 2.596564 1.471410 1.575566 22 C 6.616666 6.176462 3.879160 2.616942 2.673208 23 C 8.507464 8.404648 6.080721 4.784811 4.870151 24 C 8.802698 8.378475 6.030816 4.829510 4.730011 25 C 10.203446 9.648854 7.307342 6.184192 5.974210 26 C 11.285939 10.868853 8.483716 7.328110 7.195658 27 C 12.579614 12.061593 9.687991 8.579700 8.374976 28 C 12.891508 12.166931 9.866456 8.845748 8.518984 29 C 11.965888 11.099447 8.883839 7.933779 7.525738 30 C 10.599870 9.794740 7.556415 6.562996 6.190498 31 C 14.291739 13.506347 11.228299 10.243967 9.882146 32 H 1.080276 3.135951 4.463150 4.879607 5.419945 33 H 3.151397 1.080335 2.874140 4.065672 4.433413 34 H 5.149559 5.491316 4.171491 2.767695 2.225735 35 H 7.391377 6.921405 6.321635 5.349451 3.795243 36 H 5.952350 4.887286 2.759247 2.183887 2.210241 37 H 9.278938 9.327607 7.024237 5.724512 5.841904 38 H 11.210047 10.980649 8.580038 7.379469 7.366663 39 H 13.431726 13.001116 10.602630 9.474135 9.315752 40 H 12.398662 11.382377 9.272036 8.418282 7.928048 41 H 9.924921 8.984256 6.846206 5.938454 5.481076 42 H 4.144447 2.665440 1.087237 2.176437 2.903287 43 H 3.897852 3.170918 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751296 2.363670 1.343707 0.000000 20 C 2.443702 2.736064 2.361429 1.330511 0.000000 21 C 2.636340 3.729879 4.052073 3.624842 2.650157 22 C 3.092665 4.135025 4.649207 4.579714 3.878133 23 C 4.718199 5.569407 6.307014 6.611239 6.137372 24 C 4.833717 5.573228 6.001715 6.182362 5.779604 25 C 6.094702 6.660996 6.901015 7.105849 6.849920 26 C 7.172763 7.728054 8.082164 8.395434 8.157433 27 C 8.381283 8.833877 9.055092 9.369155 9.222076 28 C 8.656520 9.010187 9.005484 9.230184 9.168043 29 C 7.798084 8.124794 7.972199 8.083639 8.035608 30 C 6.483576 6.908704 6.851776 6.937869 6.793263 31 C 10.024109 10.306701 10.218930 10.447982 10.453153 32 H 5.582383 6.220360 6.902752 6.486719 5.656904 33 H 5.540182 6.145939 6.022988 4.903227 3.887605 34 H 1.082934 2.109716 3.401741 3.833870 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331128 36 H 3.478591 4.385029 4.368153 3.693210 2.727975 37 H 5.536810 6.330114 7.157620 7.569116 7.140499 38 H 7.225935 7.856018 8.393627 8.769947 8.468448 39 H 9.246984 9.701360 9.994813 10.366142 10.219173 40 H 8.293017 8.531484 8.197683 8.227367 8.255113 41 H 5.928193 6.327420 6.119357 6.070659 5.927860 42 H 4.310606 5.248955 5.263810 4.244431 2.945125 43 H 4.673818 5.869447 6.282770 5.516589 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423817 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207908 4.267768 2.792790 29 C 6.488538 5.517927 4.953512 3.764532 2.421822 30 C 5.127002 4.131786 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621926 5.705964 4.230997 32 H 6.309979 7.333535 9.053368 9.471174 10.902331 33 H 5.002854 6.454072 8.788177 8.598595 9.772742 34 H 2.964926 3.067711 4.270526 4.687985 6.036536 35 H 4.858431 5.260364 6.671370 6.278351 6.992246 36 H 1.085505 2.130840 4.485783 3.910158 4.942603 37 H 4.931545 3.482846 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654643 3.406432 40 H 6.951289 6.156307 5.896653 4.634809 3.406416 41 H 4.470462 3.733067 4.038158 2.675449 2.146506 42 H 2.751657 4.144000 6.479124 6.199307 7.343144 43 H 3.081656 4.108569 6.086778 6.124475 7.397192 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923013 13.244620 13.629727 12.757701 11.381180 33 H 11.050477 12.173435 12.159504 11.018908 9.769844 34 H 6.968432 8.247968 8.695431 7.980307 6.649421 35 H 8.122302 8.979098 8.848508 7.833194 6.839118 36 H 6.261112 7.325509 7.309308 6.224344 4.934093 37 H 2.912920 4.246634 5.282464 5.310202 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601364 9.716030 9.741248 8.657707 7.390684 43 H 8.486322 9.700892 9.954345 9.051965 7.739437 31 32 33 34 35 31 C 0.000000 32 H 15.043825 0.000000 33 H 13.450331 4.167248 0.000000 34 H 10.092896 5.545576 6.112488 0.000000 35 H 9.976327 7.940973 7.014167 4.185935 0.000000 36 H 8.628575 6.877411 4.862698 3.975743 5.102266 37 H 6.624869 9.745709 9.765925 4.961057 7.463616 38 H 4.587227 11.773292 11.260063 6.861067 8.498182 39 H 2.673160 14.057195 13.151592 9.032944 9.902278 40 H 2.673734 13.235363 11.204378 8.595588 7.993105 41 H 4.601418 10.754080 8.888913 6.245508 6.144909 42 H 11.049337 5.193825 2.567973 4.796046 6.230217 43 H 11.315185 4.804182 3.524045 4.760389 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610017 2.252478 0.000000 39 H 8.324503 4.699808 2.461203 0.000000 40 H 6.547581 6.332085 4.958370 4.300149 0.000000 41 H 4.131935 4.784580 4.295095 4.957958 2.484111 42 H 2.488558 7.486900 8.828686 10.682517 8.926408 43 H 3.233010 6.967313 8.513360 10.567576 9.493976 41 42 43 41 H 0.000000 42 H 6.576231 0.000000 43 H 7.116760 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266038 0.0637124 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3953980971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000055 0.000026 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2123 1809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2783 1347. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000948 0.000000053 -0.000000598 2 9 -0.000000307 0.000000228 0.000000413 3 9 -0.000000730 0.000001543 0.000000511 4 8 0.000000252 0.000000894 -0.000000134 5 1 0.000000290 0.000001256 -0.000001225 6 7 -0.000000679 0.000002459 0.000000259 7 7 -0.000000451 0.000002237 -0.000000723 8 7 -0.000000125 0.000001878 -0.000000588 9 7 0.000000338 -0.000000628 -0.000000211 10 7 0.000000330 -0.000003503 0.000000666 11 6 0.000000003 0.000002323 -0.000001190 12 6 -0.000000317 0.000002703 -0.000000111 13 6 0.000000150 0.000001449 -0.000000224 14 6 -0.000000117 0.000000640 -0.000000434 15 6 -0.000000291 0.000000960 0.000000295 16 6 -0.000000041 0.000000296 0.000000032 17 6 -0.000000572 0.000000728 0.000000374 18 6 -0.000000669 0.000000275 0.000000983 19 6 -0.000001020 0.000000191 0.000001066 20 6 -0.000000876 0.000001322 0.000000177 21 6 -0.000000143 0.000000455 -0.000000114 22 6 0.000000171 -0.000000074 -0.000000437 23 6 0.000000525 -0.000001056 -0.000000290 24 6 0.000000299 -0.000001210 -0.000000266 25 6 0.000000459 -0.000001664 0.000000075 26 6 0.000000583 -0.000001955 0.000000141 27 6 0.000000832 -0.000002698 -0.000000247 28 6 0.000000364 -0.000002454 0.000000489 29 6 0.000000076 -0.000002196 0.000000488 30 6 0.000000172 -0.000001236 0.000000587 31 6 0.000000383 -0.000002930 0.000000716 32 1 -0.000000175 0.000002661 -0.000000862 33 1 -0.000000738 0.000002380 -0.000000045 34 1 0.000000023 0.000000356 -0.000000204 35 1 -0.000000951 0.000000168 0.000001159 36 1 -0.000000220 0.000000466 0.000000115 37 1 0.000000910 -0.000001267 -0.000000762 38 1 0.000000933 -0.000002055 -0.000000520 39 1 0.000000907 -0.000002898 -0.000000128 40 1 -0.000000176 -0.000001975 0.000000946 41 1 -0.000000173 -0.000001168 0.000000625 42 1 -0.000000253 0.000001487 -0.000000145 43 1 0.000000075 0.000001556 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000134 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 40 DE= 4.82D-11 DEPred=-4.61D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00289 0.00469 0.01009 0.01087 Eigenvalues --- 0.01294 0.01542 0.01569 0.01685 0.01795 Eigenvalues --- 0.01832 0.01881 0.01930 0.02017 0.02085 Eigenvalues --- 0.02103 0.02145 0.02149 0.02182 0.02197 Eigenvalues --- 0.02206 0.02222 0.02230 0.02347 0.02394 Eigenvalues --- 0.02486 0.02513 0.02533 0.02587 0.02624 Eigenvalues --- 0.03073 0.03272 0.03532 0.04579 0.05275 Eigenvalues --- 0.05803 0.06236 0.06645 0.06891 0.07335 Eigenvalues --- 0.08429 0.08679 0.09149 0.10252 0.12547 Eigenvalues --- 0.13029 0.14559 0.15768 0.15832 0.15988 Eigenvalues --- 0.15998 0.16001 0.16007 0.16056 0.16138 Eigenvalues --- 0.16324 0.16497 0.17777 0.20463 0.21243 Eigenvalues --- 0.21998 0.22315 0.22828 0.22900 0.23835 Eigenvalues --- 0.23853 0.24208 0.24341 0.24565 0.25011 Eigenvalues --- 0.25191 0.25343 0.26054 0.28182 0.28563 Eigenvalues --- 0.29673 0.29934 0.30743 0.32202 0.32831 Eigenvalues --- 0.33173 0.33637 0.34332 0.34742 0.34896 Eigenvalues --- 0.35000 0.35223 0.35248 0.35324 0.35414 Eigenvalues --- 0.35429 0.35463 0.35567 0.35694 0.35958 Eigenvalues --- 0.36110 0.36322 0.38149 0.40265 0.41992 Eigenvalues --- 0.42520 0.44104 0.45429 0.45818 0.46091 Eigenvalues --- 0.46595 0.47707 0.48125 0.48557 0.49835 Eigenvalues --- 0.50886 0.51083 0.52011 0.52746 0.53484 Eigenvalues --- 0.54519 0.55832 0.56834 0.58568 0.61458 Eigenvalues --- 0.64818 0.67494 1.30011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.21704267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08840821D-03 Quartic linear search produced a step of -0.75376. Iteration 1 RMS(Cart)= 0.00003550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 -0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 -0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64559 0.00000 -0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 -0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88739 -0.00000 -0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 -0.00000 -0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94499 -0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A31 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A32 2.08481 0.00000 -0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 0.00000 -0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 -0.00000 -0.00000 0.00000 -0.00000 2.08034 A37 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 -0.00000 0.00000 2.06780 A39 2.18358 -0.00000 -0.00000 0.00000 0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13376 0.00000 0.00000 -0.00000 0.00000 2.13377 A43 2.07660 -0.00000 -0.00000 -0.00000 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2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A63 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A64 2.08753 0.00000 0.00000 -0.00000 0.00000 2.08754 A65 2.10310 -0.00000 -0.00000 0.00000 0.00000 2.10310 A66 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 0.00000 0.00000 -0.00000 0.00000 2.09115 A69 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A70 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 -0.00000 0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 -0.00000 0.00000 2.07727 A75 2.10016 -0.00000 -0.00000 0.00000 0.00000 2.10016 A76 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 D1 0.00971 0.00000 -0.00000 0.00000 0.00000 0.00971 D2 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D3 -0.01098 0.00000 0.00000 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-2.56167 -0.00000 0.00000 0.00001 0.00001 -2.56167 D41 2.45405 -0.00000 -0.00000 0.00000 0.00000 2.45405 D42 -0.06516 -0.00000 -0.00000 0.00001 0.00001 -0.06516 D43 0.07370 0.00000 -0.00000 -0.00000 -0.00000 0.07369 D44 2.66504 0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 0.00000 -0.00000 -0.00000 -0.00001 -2.39173 D46 0.19963 0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88224 -0.00000 -0.00000 0.00000 0.00000 -2.88224 D48 0.27400 -0.00000 0.00000 0.00000 0.00001 0.27401 D49 -0.29369 -0.00000 -0.00000 -0.00000 -0.00000 -0.29369 D50 2.86256 0.00000 0.00000 -0.00000 0.00000 2.86256 D51 2.28231 0.00000 -0.00000 0.00000 0.00000 2.28231 D52 -0.84463 0.00000 0.00000 0.00000 0.00001 -0.84463 D53 0.08565 -0.00000 -0.00000 -0.00000 -0.00000 0.08565 D54 3.07840 -0.00000 0.00000 -0.00000 -0.00000 3.07840 D55 -2.46149 -0.00000 -0.00000 0.00000 0.00000 -2.46149 D56 0.53125 0.00000 0.00000 0.00000 0.00000 0.53125 D57 1.25642 0.00000 -0.00000 0.00000 -0.00000 1.25642 D58 -2.03402 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0.00003 -0.00000 0.00003 2.99684 D77 1.18582 0.00000 0.00003 -0.00000 0.00003 1.18585 D78 -1.96864 0.00000 0.00003 -0.00000 0.00003 -1.96862 D79 -2.74632 0.00000 0.00003 0.00000 0.00003 -2.74629 D80 0.38240 0.00000 0.00003 0.00000 0.00003 0.38243 D81 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D82 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D83 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 -3.01287 0.00000 0.00001 -0.00001 -0.00001 -3.01288 D86 0.12954 0.00000 0.00001 -0.00001 -0.00001 0.12954 D87 0.13706 0.00000 0.00001 -0.00002 -0.00001 0.13705 D88 -3.00371 0.00000 0.00001 -0.00002 -0.00001 -3.00372 D89 -3.13346 0.00000 0.00000 -0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12487 -0.00000 -0.00000 -0.00000 -0.00000 -3.12487 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00522 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 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 0.000035 0.000004 NO Predicted change in Energy=-4.808732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602488 5.320580 7.275790 2 9 0 -1.119154 7.952025 3.828794 3 9 0 3.884851 9.618823 3.853068 4 8 0 3.103393 5.632188 4.900496 5 1 0 3.261714 5.388481 3.966746 6 7 0 5.284399 7.423982 0.958194 7 7 0 4.383092 6.024213 2.473711 8 7 0 4.961327 7.076819 3.091396 9 7 0 2.044153 7.546162 8.476810 10 7 0 -0.357421 9.391262 15.466289 11 6 0 4.599630 6.279316 1.195779 12 6 0 5.489947 7.900233 2.173460 13 6 0 4.931845 7.178744 4.542064 14 6 0 3.527089 6.935597 5.058857 15 6 0 2.413292 8.014039 4.917156 16 6 0 1.054576 7.524844 4.576896 17 6 0 0.110747 8.382439 4.145524 18 6 0 0.345731 9.813694 4.261786 19 6 0 1.634877 10.188159 4.203238 20 6 0 2.660064 9.353689 4.354600 21 6 0 3.056710 7.588227 6.290874 22 6 0 2.273418 6.928339 7.355950 23 6 0 0.972430 5.537704 8.855437 24 6 0 1.307091 6.770672 9.344715 25 6 0 0.949168 7.317502 10.667129 26 6 0 0.335723 6.520331 11.642471 27 6 0 -0.004015 7.049152 12.877406 28 6 0 0.273127 8.393230 13.154186 29 6 0 0.890773 9.198529 12.191448 30 6 0 1.224898 8.659420 10.958119 31 6 0 -0.076155 8.946295 14.435031 32 1 0 4.250965 5.616872 0.416935 33 1 0 5.997895 8.817144 2.434968 34 1 0 0.823175 6.473125 4.691301 35 1 0 -0.477186 10.450428 4.580979 36 1 0 3.682825 8.380613 6.688900 37 1 0 0.394902 4.755519 9.325786 38 1 0 0.127386 5.474660 11.443548 39 1 0 -0.477883 6.429117 13.629911 40 1 0 1.103675 10.238272 12.413238 41 1 0 1.703064 9.273201 10.204126 42 1 0 5.311347 8.158869 4.820302 43 1 0 5.575028 6.403489 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826984 4.935594 4.195359 0.000000 5 H 3.702352 5.077676 4.277501 0.977930 0.000000 6 N 7.608731 7.037377 3.893117 4.848614 4.157632 7 N 5.593462 5.985601 3.882279 2.771389 1.972511 8 N 5.645825 6.187245 2.863692 2.968455 2.550571 9 N 2.567242 5.636957 5.391018 4.192291 5.145747 10 N 9.353927 11.750869 12.365902 11.736432 12.702750 11 C 6.846062 6.514232 4.327170 4.047521 3.203414 12 C 6.913806 6.813445 2.889805 4.275090 3.806547 13 C 4.691551 6.141768 2.743155 2.421476 2.515029 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918331 16 C 3.527466 2.338214 3.594319 2.807937 3.131739 17 C 4.625887 1.340982 3.982214 4.133980 4.350211 18 C 5.554434 2.408149 3.567967 5.049519 5.307779 19 C 5.756297 3.567238 2.347156 4.837311 5.073405 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279030 2.400295 3.206630 22 C 1.743978 4.999831 4.701660 2.897951 3.851571 23 C 1.714468 5.955737 7.082472 4.493494 5.400221 24 C 2.543713 6.140655 6.701865 4.926858 5.886727 25 C 3.989449 7.172405 7.768252 6.382400 7.346028 26 C 4.702340 8.075887 9.103392 7.341868 8.292120 27 C 6.078397 9.161663 10.157025 8.677261 9.634452 28 C 6.764903 9.439069 10.052731 9.151893 10.117767 29 C 6.301486 8.690659 8.869595 8.412637 9.369288 30 C 4.984974 7.538053 7.647061 7.027636 7.982916 31 C 8.198681 10.703675 11.319001 10.583014 11.549216 32 H 7.358404 6.777308 5.287406 4.628118 3.692146 33 H 7.414790 7.303668 2.668081 4.959930 4.646371 34 H 2.935178 2.589151 4.468994 2.439330 2.765485 35 H 6.156492 2.686992 4.499865 6.011495 6.322972 36 H 3.746471 5.605613 3.100954 3.329860 4.066978 37 H 2.445412 6.536584 8.110617 5.261907 6.110528 38 H 4.423785 8.104053 9.429104 7.189782 8.107651 39 H 6.777289 9.939435 11.171138 9.469072 10.413657 40 H 7.129227 9.157541 9.021926 9.036380 9.976013 41 H 4.920211 7.096145 6.724253 6.583797 7.511680 42 H 5.276452 6.509779 2.258738 3.356428 3.550297 43 H 4.720336 6.964688 3.799634 2.590055 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619981 6.142709 0.000000 10 N 15.690288 14.234344 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192432 14.598430 13 C 3.609509 2.431492 1.454543 4.894485 12.337352 14 C 4.487994 2.871644 2.438829 3.775485 11.376921 15 C 4.925932 3.716173 3.271738 3.609197 10.993534 16 C 5.567458 4.213585 4.203587 4.023560 11.138048 17 C 6.151779 5.158403 5.132637 4.816373 11.375263 18 C 6.404287 5.818734 5.492179 5.078657 11.234489 19 C 5.611595 5.280378 4.688486 5.040940 11.465627 20 C 4.706004 4.194279 3.475001 4.543029 11.514176 21 C 5.781613 4.333147 3.758426 2.409430 9.954670 22 C 7.088226 5.394852 5.043147 1.300228 8.874959 23 C 9.193343 7.252291 7.176653 2.307780 7.766709 24 C 9.304812 7.565030 7.249219 1.377644 6.863800 25 C 10.633390 8.977557 8.575960 2.459426 5.388839 26 C 11.809308 10.034614 9.737904 3.740651 4.831591 27 C 13.045130 11.337286 10.973668 4.879268 3.508944 28 C 13.220987 11.686599 11.179083 5.072663 2.596050 29 C 12.191758 10.803101 10.192253 4.226008 3.509945 30 C 10.862980 9.428874 8.851602 2.840320 4.833521 31 C 14.583487 13.095671 12.551861 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185372 33 H 2.151938 3.226383 2.129342 7.331529 14.509823 34 H 5.894297 4.218085 4.477550 4.119741 11.225403 35 H 7.448477 6.903207 6.570961 5.474433 10.937374 36 H 6.026705 4.879632 4.034412 2.564796 9.715326 37 H 10.052087 8.029083 8.068971 3.350892 7.730581 38 H 11.846404 9.943390 9.782247 4.094710 5.635357 39 H 13.955861 12.175952 11.877072 5.844904 3.487276 40 H 12.514660 11.283043 10.572276 4.860805 3.489032 41 H 10.086269 8.803282 8.125965 2.466298 5.652424 42 H 3.931496 3.305284 2.069411 4.941662 12.123975 43 H 4.147419 2.789976 2.085687 5.107586 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620614 1.516422 0.000000 15 C 4.651664 4.123909 2.679836 1.556811 0.000000 16 C 5.054770 5.058650 3.892841 2.587048 1.483643 17 C 5.768378 5.749552 4.984888 3.820853 2.456185 18 C 6.323597 5.872427 5.296599 4.363462 2.818347 19 C 5.754443 4.920992 4.476760 3.858978 2.417107 20 C 4.815790 3.857219 3.150638 2.663621 1.473780 21 C 5.482138 4.792817 2.596564 1.471410 1.575564 22 C 6.616661 6.176475 3.879162 2.616941 2.673205 23 C 8.507463 8.404660 6.080721 4.784810 4.870151 24 C 8.802692 8.378490 6.030823 4.829510 4.730002 25 C 10.203439 9.648869 7.307352 6.184193 5.974196 26 C 11.285936 10.868869 8.483727 7.328113 7.195645 27 C 12.579610 12.061609 9.688005 8.579702 8.374960 28 C 12.891499 12.166947 9.866472 8.845751 8.518964 29 C 11.965875 11.099462 8.883855 7.933781 7.525716 30 C 10.599857 9.794755 7.556429 6.562997 6.190478 31 C 14.291729 13.506363 11.228317 10.243969 9.882124 32 H 1.080276 3.135951 4.463152 4.879597 5.419911 33 H 3.151397 1.080335 2.874138 4.065697 4.433465 34 H 5.149548 5.491350 4.171491 2.767694 2.225735 35 H 7.391334 6.921439 6.321634 5.349451 3.795244 36 H 5.952340 4.887295 2.759247 2.183887 2.210241 37 H 9.278938 9.327619 7.024234 5.724510 5.841906 38 H 11.210049 10.980665 8.580047 7.379471 7.366655 39 H 13.431724 13.001132 10.602644 9.474138 9.315737 40 H 12.398646 11.382393 9.272054 8.418285 7.928023 41 H 9.924905 8.984270 6.846219 5.938455 5.481055 42 H 4.144445 2.665439 1.087237 2.176437 2.903288 43 H 3.897864 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636338 3.729878 4.052075 3.624842 2.650159 22 C 3.092658 4.135019 4.649205 4.579712 3.878134 23 C 4.718197 5.569407 6.307018 6.611242 6.137376 24 C 4.833698 5.573205 6.001696 6.182350 5.779599 25 C 6.094673 6.660958 6.900980 7.105826 6.849909 26 C 7.172736 7.728018 8.082131 8.395412 8.157422 27 C 8.381250 8.833831 9.055049 9.369126 9.222062 28 C 8.656480 9.010131 9.005429 9.230146 9.168024 29 C 7.798041 8.124735 7.972141 8.083598 8.035587 30 C 6.483538 6.908653 6.851726 6.937834 6.793245 31 C 10.024065 10.306639 10.218868 10.447940 10.453131 32 H 5.582342 6.220301 6.902685 6.486653 5.656852 33 H 5.540243 6.146013 6.023067 4.903304 3.887671 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368157 3.693214 2.727980 37 H 5.536811 6.330119 7.157629 7.569123 7.140505 38 H 7.225914 7.855992 8.393604 8.769931 8.468442 39 H 9.246952 9.701316 9.994772 10.366114 10.219160 40 H 8.292970 8.531419 8.197616 8.227320 8.255088 41 H 5.928153 6.327368 6.119304 6.070622 5.927840 42 H 4.310607 5.248957 5.263813 4.244434 2.945128 43 H 4.673816 5.869445 6.282770 5.516588 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309964 7.333524 9.053363 9.471162 10.902316 33 H 5.002881 6.454098 8.788199 8.598621 9.772770 34 H 2.964922 3.067699 4.270517 4.687960 6.036503 35 H 4.858432 5.260362 6.671375 6.278330 6.992206 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292706 4.840154 2.723305 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896653 4.634810 3.406416 41 H 4.470462 3.733066 4.038159 2.675450 2.146507 42 H 2.751655 4.144000 6.479122 6.199312 7.343153 43 H 3.081659 4.108574 6.086779 6.124489 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399987 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244607 13.629707 12.757677 11.381157 33 H 11.050504 12.173464 12.159535 11.018940 9.769875 34 H 6.968400 8.247930 8.695388 7.980263 6.649380 35 H 8.122263 8.979046 8.848441 7.833122 6.839058 36 H 6.261118 7.325516 7.309317 6.224354 4.934102 37 H 2.912919 4.246633 5.282464 5.310203 4.312058 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601374 9.716042 9.741263 8.657723 7.390698 43 H 8.486345 9.700920 9.954378 9.051999 7.739466 31 32 33 34 35 31 C 0.000000 32 H 15.043804 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092850 5.545550 6.112544 0.000000 35 H 9.976251 7.940903 7.014247 4.185935 0.000000 36 H 8.628584 6.877397 4.862720 3.975740 5.102270 37 H 6.624869 9.745705 9.765945 4.961052 7.463627 38 H 4.587226 11.773288 11.260088 6.861041 8.498155 39 H 2.673160 14.057186 13.151620 9.032908 9.902228 40 H 2.673733 13.235334 11.204412 8.595540 7.993023 41 H 4.601418 10.754052 8.888946 6.245467 6.144847 42 H 11.049354 5.193823 2.567974 4.796047 6.230220 43 H 11.315222 4.804199 3.524017 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610022 2.252476 0.000000 39 H 8.324509 4.699806 2.461203 0.000000 40 H 6.547592 6.332085 4.958371 4.300149 0.000000 41 H 4.131946 4.784582 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828693 10.682530 8.926427 43 H 3.233013 6.967310 8.513378 10.567604 9.494014 41 42 43 41 H 0.000000 42 H 6.576245 0.000000 43 H 7.116790 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965875711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000011 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000051 -0.000029 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2405 1991. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000541 -0.000000206 -0.000000735 2 9 -0.000000392 0.000000149 0.000000425 3 9 -0.000000842 0.000001442 0.000000558 4 8 0.000000186 0.000000871 -0.000000687 5 1 0.000000352 0.000001223 -0.000000824 6 7 -0.000000506 0.000002775 -0.000000439 7 7 0.000000147 0.000001989 -0.000000703 8 7 -0.000000271 0.000001870 -0.000000539 9 7 0.000000252 -0.000000601 0.000000029 10 7 0.000000330 -0.000003432 0.000000801 11 6 -0.000000228 0.000002384 -0.000000548 12 6 -0.000000660 0.000002476 -0.000000031 13 6 -0.000000107 0.000001443 -0.000000365 14 6 0.000000085 0.000001119 -0.000000444 15 6 -0.000000313 0.000000541 0.000000063 16 6 -0.000000227 0.000000497 0.000000080 17 6 -0.000000449 0.000000551 0.000000410 18 6 -0.000000770 0.000000231 0.000000948 19 6 -0.000000930 0.000000781 0.000000882 20 6 -0.000000638 0.000001063 0.000000453 21 6 -0.000000103 0.000000394 0.000000065 22 6 0.000000271 -0.000000118 -0.000000251 23 6 0.000000758 -0.000000947 -0.000000520 24 6 0.000000376 -0.000001031 -0.000000239 25 6 0.000000440 -0.000001525 0.000000043 26 6 0.000000697 -0.000001989 -0.000000151 27 6 0.000000764 -0.000002296 0.000000100 28 6 0.000000355 -0.000002533 0.000000456 29 6 -0.000000022 -0.000002134 0.000000804 30 6 0.000000112 -0.000001570 0.000000456 31 6 0.000000434 -0.000003112 0.000000479 32 1 -0.000000085 0.000002662 -0.000000882 33 1 -0.000000780 0.000002477 0.000000012 34 1 0.000000077 0.000000356 -0.000000257 35 1 -0.000000920 0.000000128 0.000001206 36 1 -0.000000260 0.000000539 0.000000092 37 1 0.000000931 -0.000001247 -0.000000771 38 1 0.000000953 -0.000002031 -0.000000505 39 1 0.000000935 -0.000002875 -0.000000167 40 1 -0.000000168 -0.000002075 0.000000931 41 1 -0.000000134 -0.000001169 0.000000569 42 1 -0.000000277 0.000001458 -0.000000123 43 1 0.000000082 0.000001473 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000051 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 41 DE= -6.50D-11 DEPred=-4.81D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00171 0.00220 0.00507 0.01027 0.01080 Eigenvalues --- 0.01311 0.01544 0.01555 0.01683 0.01797 Eigenvalues --- 0.01842 0.01880 0.01929 0.02023 0.02086 Eigenvalues --- 0.02103 0.02146 0.02149 0.02182 0.02197 Eigenvalues --- 0.02206 0.02221 0.02230 0.02374 0.02412 Eigenvalues --- 0.02490 0.02525 0.02526 0.02589 0.02606 Eigenvalues --- 0.03010 0.03272 0.03536 0.04654 0.05267 Eigenvalues --- 0.05814 0.06253 0.06671 0.06944 0.07412 Eigenvalues --- 0.08419 0.08861 0.09175 0.10400 0.12332 Eigenvalues --- 0.13089 0.14639 0.15787 0.15829 0.15988 Eigenvalues --- 0.15997 0.16001 0.16008 0.16085 0.16150 Eigenvalues --- 0.16385 0.16708 0.17758 0.20459 0.21255 Eigenvalues --- 0.21990 0.22325 0.22872 0.22885 0.23828 Eigenvalues --- 0.23862 0.24280 0.24368 0.24618 0.25007 Eigenvalues --- 0.25195 0.25726 0.26079 0.28176 0.28620 Eigenvalues --- 0.29665 0.29842 0.30811 0.32210 0.32658 Eigenvalues --- 0.33094 0.33497 0.34385 0.34742 0.34907 Eigenvalues --- 0.34998 0.35229 0.35259 0.35333 0.35415 Eigenvalues --- 0.35426 0.35465 0.35571 0.35693 0.35960 Eigenvalues --- 0.36116 0.36282 0.38120 0.40688 0.42112 Eigenvalues --- 0.42524 0.43651 0.45371 0.45811 0.46327 Eigenvalues --- 0.46604 0.47713 0.48239 0.49171 0.49970 Eigenvalues --- 0.51007 0.51328 0.51960 0.52940 0.53472 Eigenvalues --- 0.54595 0.55849 0.56826 0.58577 0.61358 Eigenvalues --- 0.64866 0.67340 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.74446574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53438 0.46562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 -0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 -0.00000 0.00000 -0.00000 2.80368 R24 2.78504 0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 -0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 -0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 0.00000 2.53924 R30 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 -0.00000 0.00000 0.00000 2.78753 R37 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 -0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 -0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 -0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 -0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 0.00000 1.87058 A3 1.79452 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2.11693 A59 2.08713 -0.00000 -0.00000 0.00000 -0.00000 2.08713 A60 2.07912 -0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A62 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A63 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A64 2.08754 0.00000 -0.00000 0.00000 0.00000 2.08754 A65 2.10310 -0.00000 -0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 0.00000 -0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 0.00000 -0.00000 0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 -0.00000 0.00000 0.00000 2.07727 A75 2.10016 0.00000 -0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A77 3.14164 -0.00000 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0.00000 0.00001 0.00001 3.07840 D55 -2.46149 -0.00000 -0.00000 -0.00000 -0.00000 -2.46149 D56 0.53125 0.00000 -0.00000 0.00000 0.00000 0.53125 D57 1.25642 -0.00000 0.00000 0.00000 0.00000 1.25643 D58 -2.03402 0.00000 0.00000 0.00000 0.00001 -2.03401 D59 -0.19848 0.00000 0.00000 0.00000 0.00000 -0.19847 D60 -2.55351 0.00000 0.00000 0.00000 0.00000 -2.55351 D61 2.32444 0.00000 -0.00000 0.00000 -0.00000 2.32444 D62 -0.03060 0.00000 -0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 -0.00000 0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 -0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 -0.00000 0.00000 0.00000 -2.82712 D68 0.52388 0.00000 -0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 -0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 -0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 -0.00000 -0.00000 -0.00000 -0.27672 D72 2.63959 0.00000 -0.00000 -0.00000 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D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 -0.00000 0.00000 0.00000 0.00000 -3.12487 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000016 0.000004 NO Predicted change in Energy=-2.618347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320586 7.275784 2 9 0 -1.119152 7.952046 3.828789 3 9 0 3.884859 9.618827 3.853076 4 8 0 3.103387 5.632191 4.900496 5 1 0 3.261717 5.388478 3.966749 6 7 0 5.284389 7.423974 0.958195 7 7 0 4.383110 6.024193 2.473717 8 7 0 4.961328 7.076811 3.091397 9 7 0 2.044154 7.546161 8.476809 10 7 0 -0.357423 9.391258 15.466288 11 6 0 4.599641 6.279296 1.195784 12 6 0 5.489929 7.900233 2.173458 13 6 0 4.931845 7.178739 4.542065 14 6 0 3.527087 6.935599 5.058856 15 6 0 2.413293 8.014042 4.917152 16 6 0 1.054576 7.524853 4.576889 17 6 0 0.110750 8.382454 4.145522 18 6 0 0.345739 9.813707 4.261793 19 6 0 1.634886 10.188169 4.203244 20 6 0 2.660070 9.353694 4.354602 21 6 0 3.056707 7.588229 6.290873 22 6 0 2.273414 6.928341 7.355948 23 6 0 0.972423 5.537707 8.855433 24 6 0 1.307090 6.770673 9.344714 25 6 0 0.949169 7.317501 10.667129 26 6 0 0.335744 6.520323 11.642478 27 6 0 -0.003994 7.049143 12.877413 28 6 0 0.273128 8.393227 13.154186 29 6 0 0.890754 9.198532 12.191442 30 6 0 1.224880 8.659424 10.958112 31 6 0 -0.076156 8.946291 14.435031 32 1 0 4.250988 5.616844 0.416942 33 1 0 5.997859 8.817154 2.434963 34 1 0 0.823172 6.473134 4.691288 35 1 0 -0.477175 10.450443 4.580991 36 1 0 3.682821 8.380616 6.688898 37 1 0 0.394891 4.755523 9.325779 38 1 0 0.127424 5.474648 11.443560 39 1 0 -0.477846 6.429103 13.629924 40 1 0 1.103640 10.238280 12.413226 41 1 0 1.703031 9.273210 10.204114 42 1 0 5.311352 8.158863 4.820301 43 1 0 5.575024 6.403482 4.967589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826980 4.935597 4.195362 0.000000 5 H 3.702350 5.077689 4.277509 0.977930 0.000000 6 N 7.608722 7.037366 3.893123 4.848608 4.157625 7 N 5.593463 5.985627 3.882304 2.771392 1.972511 8 N 5.645821 6.187247 2.863702 2.968452 2.550566 9 N 2.567241 5.636962 5.391016 4.192287 5.145746 10 N 9.353927 11.750870 12.365899 11.736428 12.702749 11 C 6.846058 6.514246 4.327191 4.047519 3.203412 12 C 6.913797 6.813425 2.889798 4.275083 3.806538 13 C 4.691550 6.141770 2.743158 2.421475 2.515025 14 C 3.350695 4.912614 2.963380 1.379664 1.912251 15 C 3.670868 3.696830 2.423448 2.479863 2.918334 16 C 3.527467 2.338214 3.594320 2.807938 3.131747 17 C 4.625886 1.340982 3.982215 4.133982 4.350223 18 C 5.554428 2.408149 3.567968 5.049519 5.307789 19 C 5.756293 3.567239 2.347157 4.837312 5.073415 20 C 5.090950 4.064925 1.349790 3.787363 4.029311 21 C 2.868282 4.861278 3.279028 2.400294 3.206631 22 C 1.743978 4.999833 4.701657 2.897948 3.851570 23 C 1.714468 5.955742 7.082471 4.493490 5.400218 24 C 2.543713 6.140661 6.701863 4.926854 5.886725 25 C 3.989449 7.172412 7.768250 6.382396 7.346026 26 C 4.702340 8.075907 9.103391 7.341862 8.292117 27 C 6.078397 9.161681 10.157023 8.677256 9.634449 28 C 6.764903 9.439074 10.052729 9.151890 10.117765 29 C 6.301485 8.690650 8.869592 8.412634 9.369287 30 C 4.984973 7.538044 7.647057 7.027634 7.982916 31 C 8.198681 10.703678 11.318998 10.583010 11.549214 32 H 7.358403 6.777336 5.287432 4.628119 3.692146 33 H 7.414777 7.303631 2.668051 4.959921 4.646361 34 H 2.935184 2.589152 4.468994 2.439330 2.765490 35 H 6.156484 2.686993 4.499865 6.011494 6.322981 36 H 3.746472 5.605609 3.100948 3.329860 4.066979 37 H 2.445412 6.536588 8.110616 5.261903 6.110525 38 H 4.423786 8.104085 9.429104 7.189775 8.107646 39 H 6.777289 9.939460 11.171137 9.469066 10.413653 40 H 7.129226 9.157523 9.021922 9.036379 9.976013 41 H 4.920210 7.096123 6.724248 6.583797 7.511682 42 H 5.276454 6.509781 2.258739 3.356429 3.550294 43 H 4.720334 6.964690 3.799637 2.590054 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619987 6.142708 0.000000 10 N 15.690285 14.234349 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819770 15.424140 12 C 1.321338 2.198802 1.341661 7.192424 14.598425 13 C 3.609509 2.431491 1.454543 4.894484 12.337352 14 C 4.487989 2.871651 2.438828 3.775484 11.376921 15 C 4.925923 3.716188 3.271737 3.609202 10.993538 16 C 5.567445 4.213603 4.203586 4.023568 11.138053 17 C 6.151770 5.158428 5.132639 4.816377 11.375264 18 C 6.404283 5.818763 5.492184 5.078655 11.234484 19 C 5.611594 5.280407 4.688493 5.040939 11.465624 20 C 4.706002 4.194303 3.475007 4.543030 11.514176 21 C 5.781609 4.333155 3.758427 2.409430 9.954670 22 C 7.088220 5.394856 5.043145 1.300228 8.874958 23 C 9.193335 7.252292 7.176650 2.307780 7.766708 24 C 9.304806 7.565033 7.249217 1.377644 6.863800 25 C 10.633385 8.977561 8.575958 2.459426 5.388839 26 C 11.809300 10.034614 9.737899 3.740650 4.831591 27 C 13.045124 11.337288 10.973663 4.879267 3.508944 28 C 13.220983 11.686603 11.179083 5.072663 2.596050 29 C 12.191756 10.803108 10.192256 4.226009 3.509945 30 C 10.862978 9.428882 8.851605 2.840321 4.833520 31 C 14.583484 13.095676 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576354 16.185379 33 H 2.151938 3.226384 2.129343 7.331516 14.509813 34 H 5.894280 4.218095 4.477545 4.119752 11.225413 35 H 7.448475 6.903236 6.570966 5.474427 10.937363 36 H 6.026703 4.879640 4.034415 2.564795 9.715325 37 H 10.052078 8.029082 8.068967 3.350892 7.730580 38 H 11.846394 9.943387 9.782238 4.094708 5.635358 39 H 13.955853 12.175951 11.877065 5.844903 3.487277 40 H 12.514660 11.283053 10.572281 4.860807 3.489032 41 H 10.086269 8.803293 8.125971 2.466301 5.652423 42 H 3.931495 3.305285 2.069411 4.941664 12.123978 43 H 4.147422 2.789966 2.085687 5.107582 12.423503 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062565 3.620606 1.516421 0.000000 15 C 4.651671 4.123893 2.679837 1.556810 0.000000 16 C 5.054777 5.058630 3.892842 2.587049 1.483643 17 C 5.768394 5.749533 4.984890 3.820854 2.456185 18 C 6.323619 5.872411 5.296600 4.363461 2.818345 19 C 5.754466 4.920979 4.476763 3.858977 2.417108 20 C 4.815807 3.857206 3.150640 2.663621 1.473781 21 C 5.482142 4.792809 2.596566 1.471410 1.575566 22 C 6.616661 6.176466 3.879161 2.616941 2.673207 23 C 8.507460 8.404651 6.080719 4.784810 4.870153 24 C 8.802693 8.378481 6.030821 4.829510 4.730006 25 C 10.203440 9.648861 7.307351 6.184192 5.974200 26 C 11.285935 10.868859 8.483721 7.328110 7.195652 27 C 12.579609 12.061600 9.687999 8.579700 8.374966 28 C 12.891501 12.166941 9.866471 8.845750 8.518968 29 C 11.965879 11.099459 8.883859 7.933782 7.525718 30 C 10.599862 9.794751 7.556433 6.562998 6.190480 31 C 14.291732 13.506358 11.228316 10.243969 9.882128 32 H 1.080276 3.135951 4.463152 4.879602 5.419924 33 H 3.151397 1.080335 2.874139 4.065683 4.433438 34 H 5.149547 5.491329 4.171491 2.767696 2.225735 35 H 7.391357 6.921424 6.321634 5.349448 3.795242 36 H 5.952345 4.887290 2.759250 2.183887 2.210240 37 H 9.278934 9.327610 7.024233 5.724510 5.841907 38 H 11.210045 10.980652 8.580036 7.379467 7.366663 39 H 13.431722 13.001122 10.602636 9.474135 9.315745 40 H 12.398652 11.382391 9.272061 8.418286 7.928023 41 H 9.924912 8.984269 6.846229 5.938458 5.481053 42 H 4.144446 2.665437 1.087237 2.176438 2.903290 43 H 3.897859 3.170910 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636340 3.729877 4.052069 3.624839 2.650158 22 C 3.092662 4.135020 4.649200 4.579709 3.878133 23 C 4.718202 5.569410 6.307015 6.611241 6.137376 24 C 4.833705 5.573209 6.001694 6.182349 5.779600 25 C 6.094680 6.660963 6.900979 7.105825 6.849910 26 C 7.172750 7.728033 8.082140 8.395419 8.157427 27 C 8.381263 8.833844 9.055056 9.369131 9.222066 28 C 8.656487 9.010134 9.005426 9.230145 9.168025 29 C 7.798041 8.124728 7.972127 8.083589 8.035584 30 C 6.483538 6.908645 6.851711 6.937824 6.793241 31 C 10.024071 10.306641 10.218864 10.447937 10.453132 32 H 5.582357 6.220327 6.902718 6.486685 5.656875 33 H 5.540211 6.145977 6.023030 4.903268 3.887638 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385027 4.368147 3.693205 2.727974 37 H 5.536816 6.330120 7.157625 7.569121 7.140505 38 H 7.225934 7.856015 8.393621 8.769943 8.468449 39 H 9.246968 9.701335 9.994784 10.366123 10.219166 40 H 8.292965 8.531404 8.197593 8.227304 8.255083 41 H 5.928145 6.327348 6.119277 6.070604 5.927832 42 H 4.310610 5.248959 5.263815 4.244436 2.945130 43 H 4.673817 5.869447 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423819 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449926 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309971 7.333528 9.053363 9.471165 10.902320 33 H 5.002867 6.454084 8.788186 8.598608 9.772758 34 H 2.964926 3.067708 4.270527 4.687971 6.036515 35 H 4.858424 5.260354 6.671369 6.278325 6.992200 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212079 2.944516 38 H 6.292703 4.840153 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751659 4.144002 6.479124 6.199314 7.343155 43 H 3.081659 4.108572 6.086775 6.124485 7.397210 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923006 13.244610 13.629713 12.757684 11.381164 33 H 11.050489 12.173450 12.159524 11.018932 9.769866 34 H 6.968418 8.247947 8.695398 7.980267 6.649385 35 H 8.122270 8.979051 8.848433 7.833101 6.839036 36 H 6.261115 7.325513 7.309317 6.224356 4.934105 37 H 2.912921 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716040 9.741266 8.657731 7.390706 43 H 8.486333 9.700909 9.954374 9.052002 7.739470 31 32 33 34 35 31 C 0.000000 32 H 15.043810 0.000000 33 H 13.450352 4.167248 0.000000 34 H 10.092860 5.545556 6.112514 0.000000 35 H 9.976242 7.940939 7.014210 4.185935 0.000000 36 H 8.628584 6.877405 4.862709 3.975743 5.102257 37 H 6.624868 9.745703 9.765933 4.961060 7.463620 38 H 4.587227 11.773288 11.260071 6.861066 8.498173 39 H 2.673161 14.057188 13.151605 9.032929 9.902240 40 H 2.673733 13.235343 11.204406 8.595540 7.992990 41 H 4.601417 10.754061 8.888940 6.245464 6.144809 42 H 11.049358 5.193824 2.567972 4.796049 6.230220 43 H 11.315218 4.804192 3.524032 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610016 2.252482 0.000000 39 H 8.324505 4.699808 2.461203 0.000000 40 H 6.547596 6.332083 4.958371 4.300149 0.000000 41 H 4.131953 4.784579 4.295095 4.957958 2.484110 42 H 2.488562 7.486898 8.828685 10.682525 8.926439 43 H 3.233017 6.967307 8.513359 10.567589 9.494022 41 42 43 41 H 0.000000 42 H 6.576259 0.000000 43 H 7.116802 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964680241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000028 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2019 749. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000544 -0.000000338 -0.000000673 2 9 -0.000000276 0.000000223 0.000000459 3 9 -0.000000650 0.000001387 0.000000389 4 8 0.000000365 0.000000963 -0.000000974 5 1 0.000000261 0.000001254 -0.000000656 6 7 -0.000000498 0.000002798 -0.000000324 7 7 0.000000002 0.000001884 -0.000000664 8 7 -0.000000193 0.000002120 -0.000000293 9 7 0.000000100 -0.000000389 0.000000057 10 7 0.000000327 -0.000003386 0.000000938 11 6 -0.000000221 0.000002686 -0.000000763 12 6 -0.000000444 0.000002214 -0.000000480 13 6 -0.000000149 0.000001588 -0.000000492 14 6 -0.000000084 0.000000603 -0.000000165 15 6 -0.000000143 0.000000919 0.000000228 16 6 -0.000000196 0.000000473 0.000000077 17 6 -0.000000620 0.000000164 0.000000472 18 6 -0.000000806 0.000000687 0.000000813 19 6 -0.000000917 0.000000698 0.000000917 20 6 -0.000000835 0.000000894 0.000000724 21 6 -0.000000088 0.000000548 -0.000000329 22 6 0.000000179 -0.000000227 -0.000000147 23 6 0.000000681 -0.000000961 -0.000000670 24 6 0.000000515 -0.000001018 -0.000000163 25 6 0.000000392 -0.000001528 -0.000000026 26 6 0.000000724 -0.000002101 -0.000000158 27 6 0.000000617 -0.000002504 0.000000066 28 6 0.000000350 -0.000002446 0.000000560 29 6 0.000000102 -0.000002015 0.000000639 30 6 0.000000092 -0.000001492 0.000000436 31 6 0.000000396 -0.000003143 0.000000443 32 1 -0.000000132 0.000002635 -0.000000774 33 1 -0.000000697 0.000002352 0.000000096 34 1 0.000000071 0.000000384 -0.000000227 35 1 -0.000000952 0.000000010 0.000001161 36 1 -0.000000202 0.000000406 0.000000165 37 1 0.000000964 -0.000001197 -0.000000760 38 1 0.000000989 -0.000001961 -0.000000504 39 1 0.000000940 -0.000002845 -0.000000142 40 1 -0.000000152 -0.000002105 0.000000966 41 1 -0.000000095 -0.000001225 0.000000592 42 1 -0.000000358 0.000001502 -0.000000092 43 1 0.000000093 0.000001490 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000051 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 42 DE= -1.09D-11 DEPred=-2.62D-11 R= 4.17D-01 Trust test= 4.17D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00208 0.00265 0.00450 0.01002 0.01093 Eigenvalues --- 0.01296 0.01540 0.01561 0.01687 0.01794 Eigenvalues --- 0.01832 0.01882 0.01930 0.02023 0.02085 Eigenvalues --- 0.02102 0.02146 0.02149 0.02182 0.02197 Eigenvalues --- 0.02206 0.02221 0.02230 0.02356 0.02398 Eigenvalues --- 0.02483 0.02514 0.02537 0.02585 0.02609 Eigenvalues --- 0.03067 0.03269 0.03542 0.04618 0.05263 Eigenvalues --- 0.05810 0.06253 0.06653 0.06926 0.07345 Eigenvalues --- 0.08424 0.08780 0.09164 0.10257 0.12502 Eigenvalues --- 0.13064 0.14555 0.15767 0.15822 0.15988 Eigenvalues --- 0.15997 0.16001 0.16008 0.16079 0.16165 Eigenvalues --- 0.16372 0.16499 0.17768 0.20427 0.21211 Eigenvalues --- 0.22004 0.22317 0.22841 0.22932 0.23846 Eigenvalues --- 0.23858 0.24266 0.24346 0.24584 0.25011 Eigenvalues --- 0.25203 0.25465 0.26060 0.28100 0.28628 Eigenvalues --- 0.29599 0.29861 0.30771 0.32283 0.32761 Eigenvalues --- 0.33132 0.33553 0.34354 0.34766 0.34916 Eigenvalues --- 0.35000 0.35231 0.35250 0.35330 0.35414 Eigenvalues --- 0.35427 0.35470 0.35566 0.35692 0.35960 Eigenvalues --- 0.36124 0.36341 0.38048 0.40549 0.42114 Eigenvalues --- 0.42529 0.44071 0.45454 0.45801 0.46190 Eigenvalues --- 0.46586 0.47695 0.48055 0.48766 0.49966 Eigenvalues --- 0.50835 0.51168 0.52043 0.52887 0.53431 Eigenvalues --- 0.54551 0.55935 0.56830 0.58575 0.61372 Eigenvalues --- 0.64902 0.67242 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.42535499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08206589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 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A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000014 0.000004 NO Predicted change in Energy=-9.047926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602494 5.320577 7.275792 2 9 0 -1.119151 7.952035 3.828804 3 9 0 3.884859 9.618822 3.853075 4 8 0 3.103392 5.632187 4.900496 5 1 0 3.261710 5.388480 3.966745 6 7 0 5.284389 7.423985 0.958191 7 7 0 4.383082 6.024214 2.473707 8 7 0 4.961324 7.076816 3.091392 9 7 0 2.044158 7.546159 8.476811 10 7 0 -0.357440 9.391268 15.466279 11 6 0 4.599616 6.279321 1.195774 12 6 0 5.489943 7.900231 2.173457 13 6 0 4.931847 7.178736 4.542061 14 6 0 3.527092 6.935595 5.058857 15 6 0 2.413297 8.014038 4.917159 16 6 0 1.054579 7.524847 4.576901 17 6 0 0.110752 8.382445 4.145532 18 6 0 0.345740 9.813700 4.261796 19 6 0 1.634887 10.188162 4.203245 20 6 0 2.660071 9.353689 4.354605 21 6 0 3.056716 7.588223 6.290876 22 6 0 2.273424 6.928336 7.355952 23 6 0 0.972437 5.537701 8.855439 24 6 0 1.307096 6.770670 9.344716 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335737 6.520327 11.642476 27 6 0 -0.004006 7.049149 12.877408 28 6 0 0.273119 8.393233 13.154181 29 6 0 0.890752 9.198535 12.191438 30 6 0 1.224883 8.659423 10.958111 31 6 0 -0.076169 8.946299 14.435023 32 1 0 4.250945 5.616882 0.416929 33 1 0 5.997895 8.817139 2.434967 34 1 0 0.823176 6.473129 4.691304 35 1 0 -0.477175 10.450436 4.580991 36 1 0 3.682832 8.380609 6.688901 37 1 0 0.394907 4.755516 9.325787 38 1 0 0.127415 5.474651 11.443558 39 1 0 -0.477864 6.429112 13.629917 40 1 0 1.103641 10.238282 12.413223 41 1 0 1.703040 9.273207 10.204115 42 1 0 5.311356 8.158859 4.820300 43 1 0 5.575027 6.403476 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826981 4.935594 4.195359 0.000000 5 H 3.702350 5.077675 4.277503 0.977930 0.000000 6 N 7.608729 7.037370 3.893115 4.848614 4.157633 7 N 5.593460 5.985595 3.882278 2.771389 1.972511 8 N 5.645823 6.187242 2.863692 2.968455 2.550571 9 N 2.567242 5.636952 5.391015 4.192290 5.145746 10 N 9.353927 11.750848 12.365896 11.736432 12.702749 11 C 6.846060 6.514223 4.327169 4.047521 3.203415 12 C 6.913804 6.813441 2.889804 4.275090 3.806547 13 C 4.691549 6.141767 2.743156 2.421475 2.515028 14 C 3.350695 4.912612 2.963379 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625890 1.340982 3.982216 4.133979 4.350211 18 C 5.554436 2.408149 3.567968 5.049518 5.307778 19 C 5.756299 3.567239 2.347157 4.837311 5.073405 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743978 4.999830 4.701657 2.897950 3.851569 23 C 1.714468 5.955737 7.082471 4.493492 5.400219 24 C 2.543713 6.140651 6.701862 4.926857 5.886725 25 C 3.989449 7.172397 7.768248 6.382399 7.346026 26 C 4.702340 8.075887 9.103389 7.341866 8.292118 27 C 6.078397 9.161659 10.157021 8.677260 9.634450 28 C 6.764903 9.439054 10.052726 9.151893 10.117766 29 C 6.301485 8.690635 8.869589 8.412637 9.369287 30 C 4.984974 7.538032 7.647055 7.027636 7.982915 31 C 8.198681 10.703657 11.318995 10.583013 11.549215 32 H 7.358402 6.777297 5.287404 4.628119 3.692147 33 H 7.414788 7.303666 2.668080 4.959930 4.646371 34 H 2.935181 2.589151 4.468995 2.439330 2.765484 35 H 6.156495 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100950 3.329860 4.066978 37 H 2.445412 6.536584 8.110615 5.261904 6.110526 38 H 4.423785 8.104064 9.429102 7.189779 8.107649 39 H 6.777289 9.939435 11.171134 9.469070 10.413655 40 H 7.129226 9.157509 9.021919 9.036381 9.976012 41 H 4.920210 7.096115 6.724246 6.583797 7.511680 42 H 5.276451 6.509782 2.258740 3.356428 3.550297 43 H 4.720332 6.964687 3.799635 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142709 0.000000 10 N 15.690285 14.234344 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192431 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337358 14 C 4.487993 2.871644 2.438828 3.775485 11.376922 15 C 4.925927 3.716169 3.271735 3.609196 10.993529 16 C 5.567452 4.213580 4.203584 4.023558 11.138038 17 C 6.151773 5.158397 5.132633 4.816369 11.375247 18 C 6.404279 5.818728 5.492176 5.078653 11.234472 19 C 5.611588 5.280373 4.688484 5.040937 11.465615 20 C 4.706000 4.194276 3.475000 4.543027 11.514169 21 C 5.781611 4.333146 3.758426 2.409430 9.954670 22 C 7.088224 5.394850 5.043146 1.300228 8.874958 23 C 9.193341 7.252289 7.176652 2.307780 7.766709 24 C 9.304810 7.565028 7.249218 1.377644 6.863800 25 C 10.633388 8.977556 8.575960 2.459426 5.388839 26 C 11.809305 10.034613 9.737903 3.740651 4.831591 27 C 13.045128 11.337285 10.973667 4.879268 3.508944 28 C 13.220985 11.686598 11.179085 5.072663 2.596050 29 C 12.191756 10.803101 10.192256 4.226009 3.509945 30 C 10.862978 9.428874 8.851605 2.840321 4.833521 31 C 14.583485 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226383 2.129342 7.331528 14.509825 34 H 5.894293 4.218080 4.477547 4.119739 11.225394 35 H 7.448470 6.903201 6.570958 5.474428 10.937352 36 H 6.026703 4.879632 4.034413 2.564797 9.715328 37 H 10.052085 8.029081 8.068970 3.350892 7.730580 38 H 11.846401 9.943388 9.782244 4.094709 5.635357 39 H 13.955858 12.175951 11.877070 5.844903 3.487276 40 H 12.514658 11.283044 10.572280 4.860806 3.489032 41 H 10.086267 8.803283 8.125969 2.466300 5.652424 42 H 3.931495 3.305284 2.069411 4.941665 12.123982 43 H 4.147420 2.789976 2.085687 5.107590 12.423518 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651659 4.123906 2.679836 1.556810 0.000000 16 C 5.054763 5.058646 3.892841 2.587048 1.483643 17 C 5.768370 5.749548 4.984888 3.820853 2.456185 18 C 6.323589 5.872422 5.296599 4.363462 2.818346 19 C 5.754436 4.920989 4.476761 3.858978 2.417108 20 C 4.815785 3.857217 3.150639 2.663621 1.473780 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673205 23 C 8.507460 8.404659 6.080720 4.784809 4.870151 24 C 8.802690 8.378488 6.030824 4.829510 4.730001 25 C 10.203437 9.648868 7.307355 6.184193 5.974194 26 C 11.285934 10.868867 8.483727 7.328112 7.195646 27 C 12.579608 12.061608 9.688006 8.579702 8.374959 28 C 12.891496 12.166947 9.866477 8.845751 8.518960 29 C 11.965872 11.099464 8.883863 7.933782 7.525711 30 C 10.599855 9.794756 7.556436 6.562998 6.190473 31 C 14.291726 13.506364 11.228322 10.243970 9.882120 32 H 1.080276 3.135951 4.463152 4.879597 5.419905 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149542 5.491347 4.171491 2.767694 2.225735 35 H 7.391325 6.921435 6.321634 5.349450 3.795243 36 H 5.952339 4.887294 2.759250 2.183887 2.210241 37 H 9.278936 9.327617 7.024233 5.724510 5.841906 38 H 11.210047 10.980661 8.580044 7.379469 7.366657 39 H 13.431722 13.001130 10.602644 9.474137 9.315738 40 H 12.398643 11.382395 9.272064 8.418286 7.928016 41 H 9.924903 8.984272 6.846229 5.938457 5.481047 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052074 3.624842 2.650159 22 C 3.092658 4.135019 4.649204 4.579712 3.878133 23 C 4.718197 5.569407 6.307017 6.611243 6.137376 24 C 4.833696 5.573202 6.001693 6.182348 5.779597 25 C 6.094668 6.660952 6.900973 7.105821 6.849905 26 C 7.172736 7.728018 8.082131 8.395412 8.157421 27 C 8.381248 8.833828 9.055045 9.369123 9.222059 28 C 8.656472 9.010118 9.005416 9.230137 9.168018 29 C 7.798029 8.124716 7.972120 8.083584 8.035578 30 C 6.483527 6.908635 6.851707 6.937821 6.793236 31 C 10.024056 10.306624 10.218853 10.447929 10.453124 32 H 5.582334 6.220291 6.902674 6.486645 5.656846 33 H 5.540241 6.146011 6.023064 4.903301 3.887668 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385030 4.368154 3.693212 2.727977 37 H 5.536812 6.330119 7.157628 7.569123 7.140505 38 H 7.225920 7.856000 8.393612 8.769937 8.468444 39 H 9.246952 9.701317 9.994771 10.366114 10.219159 40 H 8.292953 8.531393 8.197588 8.227300 8.255077 41 H 5.928137 6.327342 6.119277 6.070603 5.927828 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869444 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333522 9.053360 9.471159 10.902313 33 H 5.002880 6.454096 8.788197 8.598620 9.772770 34 H 2.964922 3.067700 4.270517 4.687958 6.036499 35 H 4.858431 5.260361 6.671375 6.278326 6.992197 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406415 41 H 4.470464 3.733067 4.038158 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199315 7.343157 43 H 3.081661 4.108575 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629703 12.757672 11.381152 33 H 11.050502 12.173462 12.159536 11.018943 9.769878 34 H 6.968400 8.247928 8.695380 7.980251 6.649370 35 H 8.122262 8.979041 8.848424 7.833096 6.839034 36 H 6.261118 7.325516 7.309320 6.224358 4.934107 37 H 2.912920 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601374 9.716044 9.741270 8.657733 7.390707 43 H 8.486346 9.700923 9.954388 9.052013 7.739479 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092841 5.545543 6.112542 0.000000 35 H 9.976231 7.940892 7.014244 4.185935 0.000000 36 H 8.628587 6.877396 4.862718 3.975740 5.102267 37 H 6.624868 9.745703 9.765944 4.961052 7.463627 38 H 4.587226 11.773287 11.260084 6.861048 8.498164 39 H 2.673160 14.057184 13.151618 9.032909 9.902228 40 H 2.673733 13.235328 11.204417 8.595525 7.992987 41 H 4.601418 10.754047 8.888950 6.245452 6.144813 42 H 11.049361 5.193823 2.567973 4.796049 6.230223 43 H 11.315233 4.804199 3.524018 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610019 2.252480 0.000000 39 H 8.324509 4.699808 2.461203 0.000000 40 H 6.547598 6.332084 4.958371 4.300149 0.000000 41 H 4.131953 4.784580 4.295095 4.957958 2.484111 42 H 2.488560 7.486896 8.828690 10.682530 8.926440 43 H 3.233018 6.967309 8.513373 10.567605 9.494032 41 42 43 41 H 0.000000 42 H 6.576258 0.000000 43 H 7.116808 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970330963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3359. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3359. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3263 345. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000568 -0.000000289 -0.000000677 2 9 -0.000000368 0.000000204 0.000000438 3 9 -0.000000806 0.000001463 0.000000552 4 8 0.000000280 0.000000915 -0.000000678 5 1 0.000000304 0.000001237 -0.000000862 6 7 -0.000000522 0.000002759 -0.000000438 7 7 0.000000129 0.000002026 -0.000000751 8 7 -0.000000216 0.000001899 -0.000000437 9 7 0.000000204 -0.000000599 0.000000094 10 7 0.000000348 -0.000003435 0.000000841 11 6 -0.000000193 0.000002399 -0.000000558 12 6 -0.000000691 0.000002468 -0.000000153 13 6 -0.000000118 0.000001432 -0.000000419 14 6 0.000000045 0.000001020 -0.000000403 15 6 -0.000000337 0.000000669 0.000000206 16 6 -0.000000194 0.000000510 0.000000069 17 6 -0.000000419 0.000000333 0.000000367 18 6 -0.000000837 0.000000476 0.000000952 19 6 -0.000000859 0.000000680 0.000000942 20 6 -0.000000716 0.000000969 0.000000391 21 6 -0.000000040 0.000000429 -0.000000156 22 6 0.000000197 -0.000000084 -0.000000246 23 6 0.000000672 -0.000000915 -0.000000529 24 6 0.000000409 -0.000000984 -0.000000176 25 6 0.000000410 -0.000001569 0.000000013 26 6 0.000000741 -0.000002000 -0.000000231 27 6 0.000000696 -0.000002646 0.000000003 28 6 0.000000408 -0.000002533 0.000000401 29 6 0.000000140 -0.000001979 0.000000519 30 6 0.000000083 -0.000001585 0.000000424 31 6 0.000000313 -0.000002969 0.000000777 32 1 -0.000000068 0.000002629 -0.000000840 33 1 -0.000000735 0.000002472 0.000000044 34 1 0.000000077 0.000000406 -0.000000255 35 1 -0.000000945 0.000000091 0.000001197 36 1 -0.000000233 0.000000452 0.000000129 37 1 0.000000945 -0.000001226 -0.000000758 38 1 0.000000977 -0.000001983 -0.000000481 39 1 0.000000925 -0.000002872 -0.000000103 40 1 -0.000000171 -0.000002042 0.000000977 41 1 -0.000000147 -0.000001190 0.000000608 42 1 -0.000000366 0.000001445 -0.000000104 43 1 0.000000111 0.000001516 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 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 43 DE= 2.82D-11 DEPred=-9.05D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00172 0.00218 0.00453 0.01031 0.01092 Eigenvalues --- 0.01311 0.01551 0.01552 0.01676 0.01798 Eigenvalues --- 0.01838 0.01883 0.01931 0.02024 0.02088 Eigenvalues --- 0.02102 0.02146 0.02149 0.02181 0.02196 Eigenvalues --- 0.02206 0.02221 0.02232 0.02370 0.02424 Eigenvalues --- 0.02495 0.02524 0.02552 0.02598 0.02608 Eigenvalues --- 0.03025 0.03269 0.03542 0.04633 0.05286 Eigenvalues --- 0.05814 0.06255 0.06670 0.06948 0.07420 Eigenvalues --- 0.08422 0.08955 0.09199 0.10363 0.12348 Eigenvalues --- 0.13120 0.14699 0.15790 0.15835 0.15990 Eigenvalues --- 0.15998 0.16002 0.16008 0.16082 0.16173 Eigenvalues --- 0.16416 0.16684 0.17763 0.20547 0.21256 Eigenvalues --- 0.21993 0.22342 0.22874 0.22923 0.23832 Eigenvalues --- 0.23875 0.24339 0.24363 0.24609 0.25008 Eigenvalues --- 0.25203 0.25808 0.26087 0.28135 0.28642 Eigenvalues --- 0.29727 0.29859 0.30772 0.32274 0.32708 Eigenvalues --- 0.33168 0.33549 0.34387 0.34768 0.34933 Eigenvalues --- 0.35002 0.35231 0.35271 0.35367 0.35422 Eigenvalues --- 0.35428 0.35473 0.35569 0.35693 0.35961 Eigenvalues --- 0.36131 0.36341 0.38047 0.40580 0.42067 Eigenvalues --- 0.42530 0.43802 0.45479 0.45819 0.46426 Eigenvalues --- 0.46628 0.47703 0.48177 0.48997 0.50034 Eigenvalues --- 0.50955 0.51450 0.52002 0.53071 0.53497 Eigenvalues --- 0.54532 0.56055 0.56855 0.58576 0.61452 Eigenvalues --- 0.64970 0.67369 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.09900966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33062 0.66938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 -0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R17 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 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0.00000 0.01755 D91 0.00731 -0.00000 -0.00000 0.00000 -0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 0.00000 -0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 0.00000 -0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.851548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320584 7.275785 2 9 0 -1.119152 7.952041 3.828792 3 9 0 3.884858 9.618824 3.853073 4 8 0 3.103388 5.632190 4.900496 5 1 0 3.261715 5.388479 3.966748 6 7 0 5.284392 7.423977 0.958195 7 7 0 4.383103 6.024200 2.473715 8 7 0 4.961328 7.076813 3.091397 9 7 0 2.044153 7.546162 8.476810 10 7 0 -0.357422 9.391258 15.466289 11 6 0 4.599635 6.279303 1.195782 12 6 0 5.489936 7.900232 2.173459 13 6 0 4.931845 7.178739 4.542065 14 6 0 3.527088 6.935598 5.058857 15 6 0 2.413294 8.014041 4.917154 16 6 0 1.054576 7.524851 4.576892 17 6 0 0.110750 8.382450 4.145523 18 6 0 0.345739 9.813704 4.261790 19 6 0 1.634885 10.188166 4.203242 20 6 0 2.660070 9.353692 4.354602 21 6 0 3.056708 7.588228 6.290874 22 6 0 2.273415 6.928340 7.355949 23 6 0 0.972424 5.537707 8.855433 24 6 0 1.307090 6.770673 9.344714 25 6 0 0.949168 7.317501 10.667129 26 6 0 0.335742 6.520325 11.642477 27 6 0 -0.003996 7.049144 12.877412 28 6 0 0.273127 8.393228 13.154186 29 6 0 0.890754 9.198533 12.191442 30 6 0 1.224880 8.659424 10.958112 31 6 0 -0.076156 8.946292 14.435031 32 1 0 4.250977 5.616855 0.416939 33 1 0 5.997874 8.817149 2.434965 34 1 0 0.823172 6.473133 4.691294 35 1 0 -0.477176 10.450440 4.580986 36 1 0 3.682823 8.380614 6.688899 37 1 0 0.394892 4.755523 9.325780 38 1 0 0.127421 5.474649 11.443560 39 1 0 -0.477849 6.429104 13.629923 40 1 0 1.103641 10.238280 12.413226 41 1 0 1.703032 9.273210 10.204114 42 1 0 5.311352 8.158863 4.820302 43 1 0 5.575024 6.403482 4.967587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826982 4.935596 4.195360 0.000000 5 H 3.702351 5.077685 4.277506 0.977930 0.000000 6 N 7.608725 7.037369 3.893119 4.848610 4.157628 7 N 5.593463 5.985618 3.882294 2.771391 1.972511 8 N 5.645822 6.187246 2.863697 2.968453 2.550567 9 N 2.567242 5.636959 5.391017 4.192289 5.145747 10 N 9.353927 11.750869 12.365901 11.736430 12.702749 11 C 6.846059 6.514240 4.327182 4.047520 3.203412 12 C 6.913800 6.813432 2.889800 4.275085 3.806541 13 C 4.691551 6.141769 2.743156 2.421475 2.515026 14 C 3.350696 4.912613 2.963379 1.379664 1.912251 15 C 3.670868 3.696830 2.423448 2.479863 2.918333 16 C 3.527465 2.338214 3.594320 2.807938 3.131745 17 C 4.625885 1.340982 3.982215 4.133981 4.350219 18 C 5.554430 2.408150 3.567968 5.049519 5.307786 19 C 5.756294 3.567239 2.347157 4.837311 5.073412 20 C 5.090950 4.064926 1.349790 3.787362 4.029309 21 C 2.868282 4.861278 3.279028 2.400294 3.206631 22 C 1.743978 4.999831 4.701658 2.897949 3.851570 23 C 1.714468 5.955739 7.082471 4.493492 5.400219 24 C 2.543713 6.140658 6.701863 4.926856 5.886726 25 C 3.989449 7.172409 7.768251 6.382397 7.346027 26 C 4.702340 8.075903 9.103392 7.341864 8.292118 27 C 6.078397 9.161677 10.157024 8.677257 9.634450 28 C 6.764903 9.439071 10.052730 9.151891 10.117766 29 C 6.301485 8.690649 8.869593 8.412636 9.369288 30 C 4.984974 7.538043 7.647059 7.027635 7.982916 31 C 8.198681 10.703676 11.319000 10.583011 11.549215 32 H 7.358403 6.777324 5.287421 4.628118 3.692146 33 H 7.414782 7.303645 2.668062 4.959925 4.646364 34 H 2.935180 2.589151 4.468994 2.439330 2.765489 35 H 6.156487 2.686992 4.499865 6.011494 6.322978 36 H 3.746472 5.605610 3.100950 3.329860 4.066979 37 H 2.445412 6.536585 8.110615 5.261904 6.110526 38 H 4.423785 8.104080 9.429104 7.189776 8.107647 39 H 6.777289 9.939456 11.171138 9.469067 10.413654 40 H 7.129226 9.157522 9.021924 9.036380 9.976014 41 H 4.920210 7.096122 6.724249 6.583798 7.511682 42 H 5.276454 6.509781 2.258739 3.356429 3.550295 43 H 4.720335 6.964689 3.799636 2.590054 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619985 6.142709 0.000000 10 N 15.690286 14.234347 13.666884 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819769 15.424139 12 C 1.321338 2.198802 1.341661 7.192428 14.598428 13 C 3.609509 2.431491 1.454543 4.894485 12.337353 14 C 4.487991 2.871649 2.438828 3.775485 11.376921 15 C 4.925926 3.716183 3.271737 3.609200 10.993536 16 C 5.567449 4.213597 4.203587 4.023564 11.138051 17 C 6.151773 5.158419 5.132638 4.816375 11.375263 18 C 6.404283 5.818752 5.492182 5.078656 11.234486 19 C 5.611593 5.280396 4.688490 5.040939 11.465626 20 C 4.706002 4.194294 3.475005 4.543030 11.514176 21 C 5.781610 4.333152 3.758427 2.409430 9.954670 22 C 7.088222 5.394855 5.043146 1.300228 8.874959 23 C 9.193338 7.252292 7.176651 2.307780 7.766709 24 C 9.304808 7.565032 7.249217 1.377644 6.863800 25 C 10.633387 8.977559 8.575959 2.459426 5.388839 26 C 11.809302 10.034614 9.737900 3.740650 4.831591 27 C 13.045126 11.337287 10.973665 4.879267 3.508944 28 C 13.220985 11.686602 11.179083 5.072663 2.596050 29 C 12.191757 10.803106 10.192256 4.226009 3.509945 30 C 10.862979 9.428880 8.851605 2.840321 4.833521 31 C 14.583485 13.095675 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576352 16.185376 33 H 2.151938 3.226384 2.129342 7.331521 14.509817 34 H 5.894286 4.218092 4.477547 4.119747 11.225408 35 H 7.448474 6.903225 6.570964 5.474430 10.937368 36 H 6.026704 4.879637 4.034414 2.564795 9.715326 37 H 10.052082 8.029082 8.068969 3.350892 7.730580 38 H 11.846397 9.943387 9.782240 4.094708 5.635357 39 H 13.955855 12.175951 11.877067 5.844903 3.487277 40 H 12.514661 11.283050 10.572281 4.860806 3.489032 41 H 10.086269 8.803290 8.125971 2.466301 5.652424 42 H 3.931496 3.305284 2.069411 4.941663 12.123978 43 H 4.147421 2.789970 2.085687 5.107584 12.423505 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620609 1.516421 0.000000 15 C 4.651668 4.123899 2.679837 1.556810 0.000000 16 C 5.054774 5.058638 3.892842 2.587049 1.483643 17 C 5.768387 5.749540 4.984889 3.820854 2.456185 18 C 6.323609 5.872416 5.296600 4.363461 2.818346 19 C 5.754456 4.920983 4.476762 3.858977 2.417108 20 C 4.815799 3.857211 3.150639 2.663621 1.473781 21 C 5.482141 4.792812 2.596565 1.471410 1.575565 22 C 6.616661 6.176470 3.879161 2.616941 2.673206 23 C 8.507461 8.404655 6.080720 4.784810 4.870152 24 C 8.802692 8.378485 6.030822 4.829510 4.730004 25 C 10.203440 9.648864 7.307351 6.184193 5.974198 26 C 11.285935 10.868862 8.483722 7.328110 7.195650 27 C 12.579609 12.061603 9.688000 8.579701 8.374965 28 C 12.891500 12.166943 9.866472 8.845751 8.518967 29 C 11.965878 11.099461 8.883859 7.933782 7.525716 30 C 10.599860 9.794754 7.556433 6.562999 6.190478 31 C 14.291731 13.506360 11.228317 10.243969 9.882127 32 H 1.080276 3.135951 4.463152 4.879600 5.419918 33 H 3.151397 1.080335 2.874138 4.065688 4.433448 34 H 5.149548 5.491337 4.171491 2.767695 2.225735 35 H 7.391346 6.921429 6.321634 5.349449 3.795243 36 H 5.952343 4.887292 2.759250 2.183887 2.210241 37 H 9.278935 9.327613 7.024233 5.724510 5.841906 38 H 11.210045 10.980655 8.580038 7.379468 7.366661 39 H 13.431722 13.001125 10.602637 9.474135 9.315743 40 H 12.398650 11.382394 9.272061 8.418287 7.928022 41 H 9.924910 8.984271 6.846228 5.938458 5.481051 42 H 4.144446 2.665438 1.087237 2.176438 2.903290 43 H 3.897861 3.170907 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624840 2.650158 22 C 3.092660 4.135020 4.649202 4.579710 3.878133 23 C 4.718199 5.569408 6.307016 6.611242 6.137376 24 C 4.833702 5.573207 6.001696 6.182350 5.779599 25 C 6.094677 6.660961 6.900980 7.105826 6.849909 26 C 7.172746 7.728030 8.082140 8.395419 8.157426 27 C 8.381259 8.833842 9.055057 9.369132 9.222066 28 C 8.656483 9.010132 9.005427 9.230146 9.168024 29 C 7.798039 8.124727 7.972129 8.083591 8.035584 30 C 6.483535 6.908644 6.851713 6.937826 6.793241 31 C 10.024068 10.306639 10.218866 10.447939 10.453131 32 H 5.582351 6.220317 6.902703 6.486672 5.656866 33 H 5.540224 6.145991 6.023043 4.903281 3.887650 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368151 3.693208 2.727976 37 H 5.536813 6.330119 7.157626 7.569121 7.140505 38 H 7.225930 7.856012 8.393621 8.769943 8.468448 39 H 9.246965 9.701332 9.994785 10.366123 10.219165 40 H 8.292963 8.531403 8.197596 8.227307 8.255083 41 H 5.928143 6.327348 6.119280 6.070606 5.927832 42 H 4.310610 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309968 7.333526 9.053362 9.471163 10.902318 33 H 5.002872 6.454089 8.788191 8.598613 9.772763 34 H 2.964924 3.067704 4.270522 4.687966 6.036509 35 H 4.858428 5.260358 6.671371 6.278328 6.992203 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751658 4.144002 6.479124 6.199314 7.343155 43 H 3.081659 4.108573 6.086776 6.124486 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244608 13.629710 12.757681 11.381161 33 H 11.050494 12.173454 12.159529 11.018936 9.769871 34 H 6.968413 8.247942 8.695393 7.980263 6.649380 35 H 8.122272 8.979054 8.848437 7.833105 6.839040 36 H 6.261115 7.325513 7.309317 6.224356 4.934105 37 H 2.912921 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716040 9.741266 8.657730 7.390705 43 H 8.486335 9.700912 9.954376 9.052004 7.739471 31 32 33 34 35 31 C 0.000000 32 H 15.043807 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092855 5.545553 6.112525 0.000000 35 H 9.976246 7.940923 7.014223 4.185935 0.000000 36 H 8.628585 6.877401 4.862713 3.975741 5.102262 37 H 6.624868 9.745704 9.765938 4.961056 7.463623 38 H 4.587227 11.773288 11.260075 6.861060 8.498174 39 H 2.673161 14.057187 13.151609 9.032923 9.902243 40 H 2.673733 13.235339 11.204411 8.595536 7.992996 41 H 4.601418 10.754057 8.888944 6.245460 6.144815 42 H 11.049357 5.193824 2.567973 4.796049 6.230221 43 H 11.315220 4.804194 3.524026 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610016 2.252482 0.000000 39 H 8.324506 4.699808 2.461203 0.000000 40 H 6.547596 6.332083 4.958371 4.300149 0.000000 41 H 4.131953 4.784579 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828686 10.682525 8.926438 43 H 3.233016 6.967308 8.513362 10.567592 9.494023 41 42 43 41 H 0.000000 42 H 6.576258 0.000000 43 H 7.116802 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266054 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965657702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000021 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2479 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2875 1861. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000636 -0.000000272 -0.000000644 2 9 -0.000000351 0.000000203 0.000000463 3 9 -0.000000754 0.000001464 0.000000472 4 8 0.000000322 0.000000929 -0.000000758 5 1 0.000000266 0.000001249 -0.000000817 6 7 -0.000000484 0.000002677 -0.000000337 7 7 -0.000000199 0.000002081 -0.000000741 8 7 -0.000000128 0.000001917 -0.000000348 9 7 0.000000192 -0.000000538 0.000000001 10 7 0.000000310 -0.000003403 0.000000849 11 6 -0.000000194 0.000002577 -0.000000685 12 6 -0.000000486 0.000002349 -0.000000311 13 6 -0.000000103 0.000001487 -0.000000383 14 6 -0.000000016 0.000000812 -0.000000335 15 6 -0.000000276 0.000000807 0.000000216 16 6 -0.000000190 0.000000473 0.000000062 17 6 -0.000000458 0.000000330 0.000000396 18 6 -0.000000767 0.000000495 0.000000915 19 6 -0.000000900 0.000000693 0.000000928 20 6 -0.000000811 0.000000949 0.000000473 21 6 -0.000000045 0.000000467 -0.000000182 22 6 0.000000198 -0.000000126 -0.000000224 23 6 0.000000690 -0.000000972 -0.000000559 24 6 0.000000398 -0.000001005 -0.000000189 25 6 0.000000423 -0.000001549 0.000000013 26 6 0.000000706 -0.000002030 -0.000000145 27 6 0.000000681 -0.000002441 0.000000045 28 6 0.000000364 -0.000002485 0.000000491 29 6 0.000000066 -0.000002082 0.000000684 30 6 0.000000106 -0.000001522 0.000000467 31 6 0.000000411 -0.000003114 0.000000505 32 1 -0.000000151 0.000002671 -0.000000812 33 1 -0.000000671 0.000002406 0.000000069 34 1 0.000000067 0.000000391 -0.000000236 35 1 -0.000000954 0.000000072 0.000001174 36 1 -0.000000223 0.000000446 0.000000146 37 1 0.000000938 -0.000001228 -0.000000750 38 1 0.000000969 -0.000001999 -0.000000508 39 1 0.000000915 -0.000002854 -0.000000152 40 1 -0.000000156 -0.000002083 0.000000957 41 1 -0.000000104 -0.000001201 0.000000592 42 1 -0.000000353 0.000001462 -0.000000106 43 1 0.000000118 0.000001496 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000056 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 44 DE= -9.09D-13 DEPred=-1.85D-11 R= 4.91D-02 Trust test= 4.91D-02 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00206 0.00331 0.00396 0.00989 0.01078 Eigenvalues --- 0.01299 0.01540 0.01568 0.01691 0.01798 Eigenvalues --- 0.01836 0.01883 0.01939 0.02016 0.02086 Eigenvalues --- 0.02104 0.02145 0.02150 0.02184 0.02198 Eigenvalues --- 0.02206 0.02221 0.02231 0.02353 0.02403 Eigenvalues --- 0.02476 0.02510 0.02536 0.02594 0.02621 Eigenvalues --- 0.03082 0.03269 0.03549 0.04589 0.05286 Eigenvalues --- 0.05808 0.06256 0.06638 0.06920 0.07316 Eigenvalues --- 0.08414 0.08772 0.09184 0.10210 0.12571 Eigenvalues --- 0.13054 0.14564 0.15746 0.15816 0.15989 Eigenvalues --- 0.15998 0.16002 0.16008 0.16070 0.16182 Eigenvalues --- 0.16346 0.16477 0.17780 0.20461 0.21211 Eigenvalues --- 0.22000 0.22306 0.22822 0.22930 0.23842 Eigenvalues --- 0.23870 0.24203 0.24344 0.24588 0.25012 Eigenvalues --- 0.25210 0.25501 0.26061 0.28124 0.28652 Eigenvalues --- 0.29603 0.29868 0.30730 0.32275 0.32700 Eigenvalues --- 0.33172 0.33579 0.34347 0.34766 0.34910 Eigenvalues --- 0.35005 0.35232 0.35255 0.35339 0.35416 Eigenvalues --- 0.35429 0.35475 0.35564 0.35691 0.35959 Eigenvalues --- 0.36133 0.36315 0.38158 0.40516 0.42073 Eigenvalues --- 0.42532 0.43982 0.45516 0.45831 0.46096 Eigenvalues --- 0.46591 0.47718 0.47927 0.48640 0.49952 Eigenvalues --- 0.50804 0.51221 0.52022 0.52939 0.53419 Eigenvalues --- 0.54505 0.56064 0.56868 0.58576 0.61401 Eigenvalues --- 0.64978 0.67226 1.30089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.20046466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05926441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 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0.00002 1.18586 D78 -1.96862 0.00000 0.00000 0.00002 0.00002 -1.96860 D79 -2.74630 0.00000 0.00000 0.00002 0.00002 -2.74628 D80 0.38242 0.00000 0.00000 0.00002 0.00002 0.38244 D81 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01286 -0.00000 0.00000 -0.00000 -0.00000 -3.01286 D86 0.12956 0.00000 0.00000 0.00000 0.00000 0.12956 D87 0.13707 0.00000 0.00000 0.00000 0.00000 0.13708 D88 -3.00370 0.00000 0.00000 0.00000 0.00000 -3.00369 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 0.00000 0.00000 0.01755 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12486 -0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.771949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602526 5.320559 7.275804 2 9 0 -1.119146 7.952042 3.828838 3 9 0 3.884871 9.618817 3.853089 4 8 0 3.103396 5.632178 4.900493 5 1 0 3.261696 5.388480 3.966737 6 7 0 5.284375 7.424001 0.958181 7 7 0 4.383039 6.024238 2.473687 8 7 0 4.961315 7.076816 3.091380 9 7 0 2.044172 7.546150 8.476813 10 7 0 -0.357492 9.391294 15.466250 11 6 0 4.599571 6.279353 1.195756 12 6 0 5.489950 7.900228 2.173452 13 6 0 4.931854 7.178722 4.542050 14 6 0 3.527102 6.935584 5.058857 15 6 0 2.413310 8.014031 4.917168 16 6 0 1.054588 7.524845 4.576918 17 6 0 0.110761 8.382448 4.145558 18 6 0 0.345754 9.813700 4.261826 19 6 0 1.634901 10.188161 4.203269 20 6 0 2.660084 9.353684 4.354619 21 6 0 3.056736 7.588210 6.290881 22 6 0 2.273446 6.928322 7.355958 23 6 0 0.972463 5.537687 8.855448 24 6 0 1.307112 6.770661 9.344720 25 6 0 0.949174 7.317498 10.667127 26 6 0 0.335750 6.520325 11.642479 27 6 0 -0.004007 7.049154 12.877405 28 6 0 0.273096 8.393244 13.154165 29 6 0 0.890721 9.198546 12.191418 30 6 0 1.224866 8.659428 10.958097 31 6 0 -0.076208 8.946319 14.435001 32 1 0 4.250877 5.616933 0.416905 33 1 0 5.997928 8.817119 2.434968 34 1 0 0.823182 6.473127 4.691321 35 1 0 -0.477157 10.450438 4.581029 36 1 0 3.682856 8.380593 6.688904 37 1 0 0.394936 4.755501 9.325798 38 1 0 0.127445 5.474644 11.443571 39 1 0 -0.477859 6.429117 13.629918 40 1 0 1.103593 10.238299 12.413193 41 1 0 1.703016 9.273212 10.204097 42 1 0 5.311372 8.158839 4.820296 43 1 0 5.575032 6.403453 4.967554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119939 0.000000 3 F 5.949714 5.274363 0.000000 4 O 2.826981 4.935593 4.195360 0.000000 5 H 3.702348 5.077661 4.277501 0.977930 0.000000 6 N 7.608735 7.037370 3.893111 4.848621 4.157642 7 N 5.593456 5.985557 3.882256 2.771387 1.972511 8 N 5.645822 6.187234 2.863685 2.968456 2.550576 9 N 2.567242 5.636932 5.391006 4.192292 5.145745 10 N 9.353927 11.750784 12.365877 11.736435 12.702749 11 C 6.846061 6.514194 4.327150 4.047524 3.203420 12 C 6.913809 6.813452 2.889811 4.275096 3.806556 13 C 4.691546 6.141766 2.743156 2.421474 2.515031 14 C 3.350694 4.912611 2.963379 1.379664 1.912249 15 C 3.670875 3.696829 2.423447 2.479863 2.918321 16 C 3.527478 2.338213 3.594321 2.807936 3.131725 17 C 4.625902 1.340982 3.982217 4.133978 4.350197 18 C 5.554445 2.408149 3.567968 5.049516 5.307765 19 C 5.756308 3.567240 2.347157 4.837312 5.073397 20 C 5.090957 4.064926 1.349789 3.787362 4.029297 21 C 2.868282 4.861278 3.279025 2.400295 3.206628 22 C 1.743978 4.999826 4.701654 2.897951 3.851567 23 C 1.714468 5.955733 7.082467 4.493493 5.400217 24 C 2.543713 6.140631 6.701854 4.926858 5.886724 25 C 3.989449 7.172363 7.768237 6.382401 7.346025 26 C 4.702340 8.075861 9.103379 7.341869 8.292119 27 C 6.078398 9.161621 10.157008 8.677263 9.634451 28 C 6.764903 9.439001 10.052710 9.151896 10.117765 29 C 6.301485 8.690575 8.869571 8.412639 9.369285 30 C 4.984973 7.537979 7.647039 7.027637 7.982912 31 C 8.198681 10.703597 11.318978 10.583017 11.549214 32 H 7.358403 6.777253 5.287380 4.628121 3.692151 33 H 7.414795 7.303696 2.668107 4.959938 4.646381 34 H 2.935191 2.589151 4.468997 2.439329 2.765471 35 H 6.156505 2.686991 4.499864 6.011493 6.322957 36 H 3.746470 5.605609 3.100944 3.329861 4.066978 37 H 2.445412 6.536581 8.110612 5.261905 6.110524 38 H 4.423786 8.104052 9.429096 7.189782 8.107650 39 H 6.777290 9.939403 11.171123 9.469073 10.413657 40 H 7.129226 9.157439 9.021898 9.036383 9.976009 41 H 4.920210 7.096056 6.724227 6.583798 7.511676 42 H 5.276447 6.509786 2.258745 3.356428 3.550300 43 H 4.720327 6.964684 3.799637 2.590048 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619972 6.142709 0.000000 10 N 15.690282 14.234338 13.666891 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819759 15.424125 12 C 1.321338 2.198801 1.341661 7.192435 14.598436 13 C 3.609509 2.431493 1.454543 4.894493 12.337373 14 C 4.487995 2.871634 2.438827 3.775486 11.376924 15 C 4.925925 3.716142 3.271728 3.609189 10.993512 16 C 5.567452 4.213547 4.203577 4.023545 11.138005 17 C 6.151770 5.158358 5.132624 4.816351 11.375196 18 C 6.404273 5.818688 5.492165 5.078634 11.234415 19 C 5.611581 5.280338 4.688474 5.040923 11.465573 20 C 4.705993 4.194244 3.474991 4.543017 11.514144 21 C 5.781611 4.333135 3.758424 2.409430 9.954670 22 C 7.088226 5.394842 5.043145 1.300228 8.874959 23 C 9.193345 7.252285 7.176652 2.307780 7.766709 24 C 9.304811 7.565023 7.249220 1.377644 6.863800 25 C 10.633388 8.977550 8.575963 2.459426 5.388839 26 C 11.809307 10.034610 9.737906 3.740650 4.831591 27 C 13.045129 11.337282 10.973671 4.879267 3.508945 28 C 13.220983 11.686592 11.179089 5.072663 2.596050 29 C 12.191752 10.803092 10.192259 4.226009 3.509945 30 C 10.862975 9.428865 8.851607 2.840321 4.833521 31 C 14.583482 13.095665 12.551868 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576336 16.185352 33 H 2.151938 3.226383 2.129342 7.331537 14.509836 34 H 5.894296 4.218054 4.477543 4.119726 11.225364 35 H 7.448463 6.903161 6.570947 5.474406 10.937282 36 H 6.026700 4.879623 4.034410 2.564800 9.715334 37 H 10.052090 8.029078 8.068971 3.350892 7.730580 38 H 11.846405 9.943387 9.782246 4.094708 5.635358 39 H 13.955861 12.175949 11.877074 5.844903 3.487277 40 H 12.514651 11.283033 10.572283 4.860806 3.489032 41 H 10.086261 8.803271 8.125970 2.466301 5.652424 42 H 3.931494 3.305283 2.069411 4.941670 12.123997 43 H 4.147417 2.789986 2.085688 5.107605 12.423553 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062558 3.620618 1.516421 0.000000 15 C 4.651640 4.123912 2.679836 1.556810 0.000000 16 C 5.054741 5.058655 3.892840 2.587048 1.483643 17 C 5.768341 5.749557 4.984887 3.820852 2.456184 18 C 6.323555 5.872430 5.296598 4.363460 2.818345 19 C 5.754405 4.920995 4.476762 3.858978 2.417109 20 C 4.815759 3.857223 3.150639 2.663621 1.473780 21 C 5.482129 4.792819 2.596566 1.471410 1.575566 22 C 6.616654 6.176477 3.879164 2.616941 2.673205 23 C 8.507459 8.404663 6.080722 4.784810 4.870151 24 C 8.802686 8.378493 6.030829 4.829511 4.729995 25 C 10.203431 9.648872 7.307363 6.184194 5.974184 26 C 11.285931 10.868872 8.483734 7.328113 7.195638 27 C 12.579604 12.061613 9.688015 8.579704 8.374949 28 C 12.891488 12.166951 9.866490 8.845753 8.518946 29 C 11.965861 11.099468 8.883877 7.933784 7.525693 30 C 10.599844 9.794760 7.556448 6.563000 6.190457 31 C 14.291718 13.506369 11.228337 10.243972 9.882104 32 H 1.080276 3.135951 4.463153 4.879591 5.419880 33 H 3.151397 1.080335 2.874136 4.065704 4.433482 34 H 5.149527 5.491356 4.171490 2.767694 2.225735 35 H 7.391291 6.921442 6.321633 5.349449 3.795242 36 H 5.952331 4.887295 2.759252 2.183887 2.210241 37 H 9.278937 9.327622 7.024234 5.724510 5.841906 38 H 11.210048 10.980666 8.580047 7.379471 7.366654 39 H 13.431720 13.001135 10.602652 9.474139 9.315729 40 H 12.398628 11.382399 9.272080 8.418288 7.927995 41 H 9.924889 8.984276 6.846243 5.938458 5.481028 42 H 4.144444 2.665437 1.087237 2.176438 2.903295 43 H 3.897869 3.170896 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363670 1.343707 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624843 2.650159 22 C 3.092656 4.135016 4.649199 4.579710 3.878131 23 C 4.718195 5.569404 6.307013 6.611241 6.137374 24 C 4.833684 5.573185 6.001675 6.182336 5.779589 25 C 6.094649 6.660924 6.900943 7.105800 6.849891 26 C 7.172722 7.727997 8.082107 8.395395 8.157410 27 C 8.381228 8.833798 9.055012 9.369099 9.222045 28 C 8.656444 9.010076 9.005369 9.230103 9.167997 29 C 7.797996 8.124667 7.972065 8.083543 8.035554 30 C 6.483496 6.908591 6.851659 6.937785 6.793214 31 C 10.024025 10.306577 10.218800 10.447890 10.453101 32 H 5.582302 6.220248 6.902626 6.486602 5.656812 33 H 5.540264 6.146039 6.023093 4.903330 3.887694 34 H 1.082934 2.109717 3.401739 3.833870 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385028 4.368152 3.693211 2.727976 37 H 5.536811 6.330117 7.157626 7.569123 7.140504 38 H 7.225915 7.855991 8.393600 8.769929 8.468438 39 H 9.246936 9.701291 9.994743 10.366093 10.219146 40 H 8.292915 8.531335 8.197522 8.227251 8.255048 41 H 5.928101 6.327292 6.119221 6.070561 5.927802 42 H 4.310613 5.248964 5.263821 4.244445 2.945138 43 H 4.673813 5.869443 6.282769 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309952 7.333514 9.053358 9.471152 10.902303 33 H 5.002889 6.454105 8.788205 8.598629 9.772780 34 H 2.964922 3.067696 4.270514 4.687946 6.036480 35 H 4.858430 5.260356 6.671370 6.278306 6.992161 36 H 1.085505 2.130843 4.485785 3.910166 4.942615 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723308 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406431 40 H 6.951290 6.156307 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751658 4.144002 6.479122 6.199319 7.343164 43 H 3.081665 4.108581 6.086783 6.124506 7.397241 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922996 13.244596 13.629690 12.757654 11.381135 33 H 11.050510 12.173472 12.159546 11.018955 9.769889 34 H 6.968387 8.247910 8.695354 7.980221 6.649342 35 H 8.122233 8.979001 8.848367 7.833029 6.838976 36 H 6.261120 7.325519 7.309325 6.224365 4.934113 37 H 2.912922 4.246635 5.282463 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601379 9.716051 9.741281 8.657747 7.390719 43 H 8.486363 9.700946 9.954417 9.052046 7.739508 31 32 33 34 35 31 C 0.000000 32 H 15.043785 0.000000 33 H 13.450375 4.167248 0.000000 34 H 10.092813 5.545519 6.112562 0.000000 35 H 9.976166 7.940843 7.014273 4.185934 0.000000 36 H 8.628593 6.877386 4.862724 3.975739 5.102264 37 H 6.624868 9.745703 9.765951 4.961050 7.463624 38 H 4.587227 11.773287 11.260091 6.861043 8.498150 39 H 2.673161 14.057179 13.151626 9.032893 9.902192 40 H 2.673733 13.235306 11.204429 8.595490 7.992907 41 H 4.601418 10.754026 8.888962 6.245421 6.144746 42 H 11.049375 5.193822 2.567972 4.796051 6.230228 43 H 11.315265 4.804206 3.524006 4.760382 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610019 2.252483 0.000000 39 H 8.324511 4.699809 2.461204 0.000000 40 H 6.547606 6.332082 4.958370 4.300149 0.000000 41 H 4.131962 4.784579 4.295095 4.957958 2.484111 42 H 2.488561 7.486895 8.828690 10.682536 8.926457 43 H 3.233027 6.967312 8.513383 10.567625 9.494069 41 42 43 41 H 0.000000 42 H 6.576273 0.000000 43 H 7.116840 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266075 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3982558598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000047 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2322. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2652 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2322. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2237 2146. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000594 -0.000000257 -0.000000673 2 9 -0.000000275 0.000000290 0.000000433 3 9 -0.000000658 0.000001378 0.000000469 4 8 0.000000208 0.000000865 -0.000000566 5 1 0.000000311 0.000001313 -0.000000878 6 7 -0.000000672 0.000002763 -0.000000192 7 7 0.000000164 0.000001824 -0.000000796 8 7 -0.000000153 0.000002118 -0.000000314 9 7 0.000000175 -0.000000441 0.000000035 10 7 0.000000357 -0.000003408 0.000000955 11 6 -0.000000163 0.000002562 -0.000000811 12 6 -0.000000519 0.000002432 -0.000000492 13 6 -0.000000104 0.000001501 -0.000000478 14 6 -0.000000004 0.000000750 -0.000000325 15 6 -0.000000246 0.000000839 0.000000410 16 6 -0.000000108 0.000000435 0.000000079 17 6 -0.000000617 0.000000159 0.000000411 18 6 -0.000000820 0.000000824 0.000000864 19 6 -0.000000932 0.000000411 0.000000996 20 6 -0.000000773 0.000001047 0.000000523 21 6 -0.000000100 0.000000508 -0.000000397 22 6 0.000000165 -0.000000106 -0.000000236 23 6 0.000000525 -0.000001049 -0.000000571 24 6 0.000000531 -0.000001039 -0.000000181 25 6 0.000000383 -0.000001660 -0.000000033 26 6 0.000000610 -0.000002098 -0.000000023 27 6 0.000000682 -0.000002721 -0.000000067 28 6 0.000000381 -0.000002343 0.000000634 29 6 0.000000143 -0.000002043 0.000000474 30 6 0.000000141 -0.000001252 0.000000569 31 6 0.000000380 -0.000003140 0.000000342 32 1 -0.000000085 0.000002607 -0.000000757 33 1 -0.000000685 0.000002358 0.000000066 34 1 0.000000072 0.000000443 -0.000000235 35 1 -0.000000968 0.000000032 0.000001163 36 1 -0.000000231 0.000000382 0.000000143 37 1 0.000000973 -0.000001198 -0.000000753 38 1 0.000000976 -0.000001945 -0.000000486 39 1 0.000000935 -0.000002868 -0.000000132 40 1 -0.000000142 -0.000002071 0.000000964 41 1 -0.000000140 -0.000001227 0.000000637 42 1 -0.000000372 0.000001471 -0.000000103 43 1 0.000000063 0.000001554 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000074 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 45 DE= 8.64D-12 DEPred=-2.77D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00220 0.00239 0.00415 0.01013 0.01084 Eigenvalues --- 0.01308 0.01542 0.01559 0.01680 0.01798 Eigenvalues --- 0.01847 0.01883 0.01941 0.02022 0.02087 Eigenvalues --- 0.02104 0.02146 0.02150 0.02182 0.02197 Eigenvalues --- 0.02206 0.02220 0.02232 0.02360 0.02407 Eigenvalues --- 0.02491 0.02529 0.02550 0.02595 0.02607 Eigenvalues --- 0.03028 0.03273 0.03543 0.04630 0.05276 Eigenvalues --- 0.05811 0.06264 0.06655 0.06950 0.07374 Eigenvalues --- 0.08410 0.08873 0.09200 0.10267 0.12321 Eigenvalues --- 0.13080 0.14663 0.15768 0.15804 0.15989 Eigenvalues --- 0.15997 0.16002 0.16008 0.16075 0.16193 Eigenvalues --- 0.16402 0.16585 0.17762 0.20477 0.21188 Eigenvalues --- 0.21987 0.22331 0.22851 0.22879 0.23816 Eigenvalues --- 0.23877 0.24298 0.24357 0.24588 0.25009 Eigenvalues --- 0.25211 0.25792 0.26069 0.28113 0.28669 Eigenvalues --- 0.29416 0.29831 0.30658 0.32246 0.32510 Eigenvalues --- 0.33167 0.33481 0.34357 0.34745 0.34919 Eigenvalues --- 0.35006 0.35234 0.35258 0.35350 0.35417 Eigenvalues --- 0.35428 0.35478 0.35564 0.35692 0.35960 Eigenvalues --- 0.36138 0.36276 0.38145 0.40648 0.42106 Eigenvalues --- 0.42533 0.43453 0.45479 0.45819 0.46146 Eigenvalues --- 0.46585 0.47720 0.47969 0.48723 0.49911 Eigenvalues --- 0.50830 0.51326 0.51968 0.53018 0.53499 Eigenvalues --- 0.54462 0.56078 0.56854 0.58586 0.61360 Eigenvalues --- 0.65001 0.67257 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.92143299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19890957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 -0.00000 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0.00000 2.10013 A63 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 -0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 0.00000 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D59 -0.19847 -0.00000 0.00000 0.00000 0.00000 -0.19847 D60 -2.55351 0.00000 0.00000 -0.00000 -0.00000 -2.55351 D61 2.32444 0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 0.00000 0.00000 -2.82713 D68 0.52388 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63959 D73 2.73175 -0.00000 0.00000 -0.00001 -0.00001 2.73175 D74 -0.25465 -0.00000 0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13187 -0.00000 0.00000 -0.00002 -0.00002 -0.13189 D76 2.99686 -0.00000 0.00000 -0.00003 -0.00003 2.99683 D77 1.18586 0.00000 0.00000 -0.00002 -0.00002 1.18584 D78 -1.96860 -0.00000 0.00000 -0.00002 -0.00002 -1.96862 D79 -2.74628 -0.00000 0.00000 -0.00002 -0.00002 -2.74630 D80 0.38244 -0.00000 0.00000 -0.00002 -0.00002 0.38242 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D83 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01286 0.00000 0.00000 0.00000 0.00000 -3.01286 D86 0.12956 0.00000 0.00000 0.00000 0.00000 0.12956 D87 0.13708 0.00000 0.00000 0.00000 0.00000 0.13708 D88 -3.00369 -0.00000 0.00000 0.00000 0.00000 -3.00369 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.264888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320585 7.275785 2 9 0 -1.119151 7.952043 3.828790 3 9 0 3.884860 9.618823 3.853076 4 8 0 3.103387 5.632190 4.900496 5 1 0 3.261715 5.388479 3.966748 6 7 0 5.284390 7.423978 0.958195 7 7 0 4.383103 6.024200 2.473715 8 7 0 4.961328 7.076812 3.091397 9 7 0 2.044153 7.546161 8.476810 10 7 0 -0.357423 9.391258 15.466289 11 6 0 4.599633 6.279305 1.195782 12 6 0 5.489936 7.900232 2.173459 13 6 0 4.931845 7.178738 4.542065 14 6 0 3.527088 6.935598 5.058857 15 6 0 2.413294 8.014041 4.917154 16 6 0 1.054576 7.524852 4.576892 17 6 0 0.110751 8.382451 4.145522 18 6 0 0.345740 9.813705 4.261788 19 6 0 1.634887 10.188166 4.203240 20 6 0 2.660071 9.353692 4.354602 21 6 0 3.056708 7.588227 6.290874 22 6 0 2.273415 6.928340 7.355949 23 6 0 0.972423 5.537707 8.855433 24 6 0 1.307090 6.770672 9.344714 25 6 0 0.949169 7.317501 10.667129 26 6 0 0.335746 6.520323 11.642479 27 6 0 -0.003993 7.049143 12.877414 28 6 0 0.273126 8.393228 13.154186 29 6 0 0.890751 9.198534 12.191441 30 6 0 1.224877 8.659425 10.958111 31 6 0 -0.076157 8.946292 14.435031 32 1 0 4.250974 5.616857 0.416939 33 1 0 5.997875 8.817148 2.434966 34 1 0 0.823172 6.473134 4.691294 35 1 0 -0.477175 10.450442 4.580982 36 1 0 3.682824 8.380613 6.688900 37 1 0 0.394891 4.755523 9.325780 38 1 0 0.127428 5.474647 11.443563 39 1 0 -0.477843 6.429103 13.629926 40 1 0 1.103636 10.238281 12.413224 41 1 0 1.703027 9.273211 10.204112 42 1 0 5.311352 8.158862 4.820303 43 1 0 5.575024 6.403480 4.967587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949711 5.274361 0.000000 4 O 2.826982 4.935596 4.195359 0.000000 5 H 3.702351 5.077685 4.277505 0.977930 0.000000 6 N 7.608725 7.037365 3.893118 4.848609 4.157627 7 N 5.593463 5.985617 3.882293 2.771391 1.972511 8 N 5.645823 6.187245 2.863696 2.968454 2.550567 9 N 2.567242 5.636961 5.391015 4.192289 5.145747 10 N 9.353927 11.750870 12.365900 11.736430 12.702749 11 C 6.846059 6.514236 4.327181 4.047519 3.203412 12 C 6.913801 6.813431 2.889799 4.275085 3.806541 13 C 4.691551 6.141769 2.743155 2.421475 2.515026 14 C 3.350696 4.912613 2.963378 1.379664 1.912250 15 C 3.670868 3.696830 2.423447 2.479863 2.918333 16 C 3.527465 2.338214 3.594320 2.807938 3.131745 17 C 4.625886 1.340982 3.982215 4.133980 4.350219 18 C 5.554430 2.408149 3.567968 5.049518 5.307786 19 C 5.756295 3.567239 2.347157 4.837311 5.073411 20 C 5.090950 4.064926 1.349790 3.787362 4.029308 21 C 2.868282 4.861278 3.279027 2.400294 3.206631 22 C 1.743979 4.999833 4.701657 2.897949 3.851570 23 C 1.714468 5.955741 7.082470 4.493492 5.400220 24 C 2.543713 6.140660 6.701862 4.926856 5.886726 25 C 3.989449 7.172411 7.768249 6.382397 7.346027 26 C 4.702340 8.075908 9.103391 7.341864 8.292118 27 C 6.078397 9.161682 10.157023 8.677257 9.634450 28 C 6.764903 9.439073 10.052729 9.151891 10.117766 29 C 6.301485 8.690649 8.869592 8.412636 9.369288 30 C 4.984974 7.538043 7.647057 7.027635 7.982916 31 C 8.198681 10.703678 11.318999 10.583011 11.549215 32 H 7.358402 6.777320 5.287420 4.628117 3.692145 33 H 7.414783 7.303644 2.668061 4.959925 4.646364 34 H 2.935180 2.589151 4.468994 2.439331 2.765490 35 H 6.156488 2.686992 4.499865 6.011494 6.322978 36 H 3.746472 5.605610 3.100948 3.329860 4.066978 37 H 2.445412 6.536587 8.110614 5.261905 6.110527 38 H 4.423785 8.104087 9.429103 7.189776 8.107647 39 H 6.777289 9.939461 11.171137 9.469067 10.413654 40 H 7.129226 9.157521 9.021922 9.036381 9.976014 41 H 4.920210 7.096120 6.724248 6.583798 7.511682 42 H 5.276454 6.509781 2.258737 3.356429 3.550295 43 H 4.720336 6.964689 3.799634 2.590054 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619985 6.142709 0.000000 10 N 15.690285 14.234347 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192427 14.598427 13 C 3.609509 2.431491 1.454543 4.894485 12.337353 14 C 4.487990 2.871649 2.438828 3.775485 11.376921 15 C 4.925924 3.716183 3.271738 3.609200 10.993536 16 C 5.567447 4.213597 4.203587 4.023565 11.138051 17 C 6.151769 5.158418 5.132638 4.816376 11.375264 18 C 6.404279 5.818750 5.492181 5.078658 11.234489 19 C 5.611589 5.280394 4.688489 5.040941 11.465628 20 C 4.705999 4.194293 3.475004 4.543030 11.514176 21 C 5.781610 4.333152 3.758427 2.409430 9.954670 22 C 7.088222 5.394855 5.043146 1.300228 8.874958 23 C 9.193337 7.252292 7.176651 2.307780 7.766708 24 C 9.304807 7.565032 7.249218 1.377644 6.863800 25 C 10.633386 8.977559 8.575959 2.459426 5.388839 26 C 11.809302 10.034614 9.737900 3.740650 4.831591 27 C 13.045125 11.337287 10.973664 4.879267 3.508944 28 C 13.220984 11.686602 11.179083 5.072663 2.596050 29 C 12.191756 10.803106 10.192257 4.226009 3.509945 30 C 10.862978 9.428880 8.851605 2.840321 4.833520 31 C 14.583484 13.095675 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576351 16.185375 33 H 2.151938 3.226384 2.129342 7.331521 14.509817 34 H 5.894285 4.218092 4.477548 4.119747 11.225407 35 H 7.448469 6.903223 6.570963 5.474433 10.937372 36 H 6.026703 4.879637 4.034414 2.564795 9.715326 37 H 10.052081 8.029083 8.068969 3.350892 7.730579 38 H 11.846396 9.943387 9.782239 4.094708 5.635357 39 H 13.955854 12.175951 11.877066 5.844903 3.487276 40 H 12.514660 11.283051 10.572282 4.860807 3.489032 41 H 10.086269 8.803291 8.125972 2.466302 5.652423 42 H 3.931496 3.305284 2.069411 4.941663 12.123977 43 H 4.147422 2.789970 2.085687 5.107584 12.423505 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620609 1.516421 0.000000 15 C 4.651666 4.123899 2.679837 1.556810 0.000000 16 C 5.054772 5.058637 3.892842 2.587049 1.483643 17 C 5.768384 5.749538 4.984889 3.820854 2.456185 18 C 6.323605 5.872414 5.296600 4.363462 2.818346 19 C 5.754452 4.920981 4.476761 3.858977 2.417108 20 C 4.815797 3.857210 3.150639 2.663621 1.473780 21 C 5.482140 4.792812 2.596566 1.471410 1.575565 22 C 6.616660 6.176470 3.879162 2.616941 2.673206 23 C 8.507460 8.404655 6.080720 4.784810 4.870152 24 C 8.802691 8.378484 6.030822 4.829510 4.730004 25 C 10.203439 9.648864 7.307351 6.184193 5.974198 26 C 11.285934 10.868862 8.483721 7.328110 7.195651 27 C 12.579608 12.061602 9.688000 8.579701 8.374965 28 C 12.891499 12.166943 9.866472 8.845751 8.518966 29 C 11.965877 11.099461 8.883860 7.933782 7.525716 30 C 10.599859 9.794754 7.556434 6.562999 6.190478 31 C 14.291730 13.506360 11.228317 10.243969 9.882127 32 H 1.080276 3.135951 4.463152 4.879599 5.419917 33 H 3.151397 1.080335 2.874139 4.065688 4.433448 34 H 5.149546 5.491337 4.171492 2.767695 2.225735 35 H 7.391342 6.921426 6.321634 5.349450 3.795243 36 H 5.952342 4.887292 2.759250 2.183887 2.210240 37 H 9.278935 9.327613 7.024234 5.724510 5.841906 38 H 11.210045 10.980654 8.580036 7.379467 7.366662 39 H 13.431721 13.001124 10.602636 9.474135 9.315744 40 H 12.398649 11.382394 9.272063 8.418287 7.928021 41 H 9.924909 8.984272 6.846230 5.938459 5.481050 42 H 4.144446 2.665438 1.087237 2.176438 2.903290 43 H 3.897861 3.170908 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092661 4.135021 4.649204 4.579711 3.878133 23 C 4.718200 5.569409 6.307018 6.611243 6.137376 24 C 4.833702 5.573209 6.001698 6.182351 5.779599 25 C 6.094678 6.660963 6.900983 7.105828 6.849910 26 C 7.172748 7.728034 8.082145 8.395422 8.157427 27 C 8.381261 8.833845 9.055061 9.369135 9.222066 28 C 8.656484 9.010134 9.005430 9.230148 9.168024 29 C 7.798038 8.124727 7.972130 8.083592 8.035583 30 C 6.483534 6.908644 6.851715 6.937827 6.793241 31 C 10.024068 10.306641 10.218869 10.447940 10.453131 32 H 5.582348 6.220312 6.902699 6.486668 5.656863 33 H 5.540224 6.145990 6.023042 4.903279 3.887650 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727976 37 H 5.536813 6.330120 7.157628 7.569122 7.140505 38 H 7.225933 7.856017 8.393627 8.769947 8.468449 39 H 9.246967 9.701337 9.994790 10.366127 10.219166 40 H 8.292961 8.531402 8.197596 8.227307 8.255082 41 H 5.928141 6.327347 6.119279 6.070605 5.927831 42 H 4.310610 5.248959 5.263815 4.244436 2.945129 43 H 4.673817 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309967 7.333525 9.053361 9.471162 10.902317 33 H 5.002873 6.454090 8.788191 8.598613 9.772763 34 H 2.964924 3.067703 4.270522 4.687966 6.036509 35 H 4.858429 5.260360 6.671374 6.278332 6.992208 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080083 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199313 7.343154 43 H 3.081659 4.108573 6.086776 6.124486 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629709 12.757680 11.381159 33 H 11.050494 12.173454 12.159529 11.018937 9.769872 34 H 6.968414 8.247942 8.695393 7.980261 6.649379 35 H 8.122279 8.979060 8.848441 7.833108 6.839043 36 H 6.261115 7.325513 7.309317 6.224357 4.934106 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601369 9.716039 9.741265 8.657731 7.390706 43 H 8.486334 9.700911 9.954376 9.052005 7.739473 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092855 5.545552 6.112526 0.000000 35 H 9.976250 7.940918 7.014221 4.185935 0.000000 36 H 8.628585 6.877400 4.862713 3.975741 5.102264 37 H 6.624867 9.745703 9.765938 4.961056 7.463626 38 H 4.587226 11.773287 11.260075 6.861062 8.498182 39 H 2.673161 14.057186 13.151609 9.032924 9.902250 40 H 2.673733 13.235338 11.204412 8.595534 7.992997 41 H 4.601418 10.754056 8.888945 6.245458 6.144815 42 H 11.049357 5.193824 2.567973 4.796049 6.230221 43 H 11.315221 4.804195 3.524027 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252482 0.000000 39 H 8.324505 4.699808 2.461203 0.000000 40 H 6.547598 6.332082 4.958371 4.300149 0.000000 41 H 4.131954 4.784579 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828683 10.682523 8.926439 43 H 3.233016 6.967308 8.513359 10.567590 9.494026 41 42 43 41 H 0.000000 42 H 6.576259 0.000000 43 H 7.116805 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965998918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1752 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000691 -0.000000202 -0.000000624 2 9 -0.000000354 0.000000194 0.000000448 3 9 -0.000000785 0.000001542 0.000000468 4 8 0.000000374 0.000000976 -0.000000796 5 1 0.000000258 0.000001208 -0.000000810 6 7 -0.000000417 0.000002703 -0.000000242 7 7 -0.000000247 0.000002134 -0.000000704 8 7 -0.000000085 0.000001864 -0.000000476 9 7 0.000000271 -0.000000615 -0.000000052 10 7 0.000000319 -0.000003420 0.000000810 11 6 -0.000000078 0.000002457 -0.000000676 12 6 -0.000000632 0.000002437 -0.000000270 13 6 -0.000000049 0.000001460 -0.000000355 14 6 -0.000000155 0.000000718 -0.000000250 15 6 -0.000000284 0.000000879 0.000000146 16 6 -0.000000147 0.000000507 0.000000030 17 6 -0.000000437 0.000000327 0.000000423 18 6 -0.000000843 0.000000386 0.000000904 19 6 -0.000000792 0.000000762 0.000000932 20 6 -0.000000840 0.000000881 0.000000483 21 6 -0.000000043 0.000000500 -0.000000160 22 6 0.000000187 -0.000000118 -0.000000242 23 6 0.000000698 -0.000000961 -0.000000526 24 6 0.000000328 -0.000001016 -0.000000188 25 6 0.000000429 -0.000001515 0.000000019 26 6 0.000000743 -0.000002003 -0.000000160 27 6 0.000000695 -0.000002435 0.000000050 28 6 0.000000365 -0.000002542 0.000000468 29 6 0.000000073 -0.000002090 0.000000669 30 6 0.000000084 -0.000001585 0.000000415 31 6 0.000000391 -0.000003054 0.000000635 32 1 -0.000000162 0.000002660 -0.000000849 33 1 -0.000000734 0.000002400 0.000000042 34 1 0.000000054 0.000000383 -0.000000230 35 1 -0.000000951 0.000000099 0.000001189 36 1 -0.000000223 0.000000448 0.000000157 37 1 0.000000913 -0.000001232 -0.000000751 38 1 0.000000964 -0.000002024 -0.000000519 39 1 0.000000926 -0.000002854 -0.000000142 40 1 -0.000000168 -0.000002056 0.000000964 41 1 -0.000000116 -0.000001191 0.000000580 42 1 -0.000000317 0.000001483 -0.000000101 43 1 0.000000096 0.000001507 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000044 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 46 DE= -5.91D-12 DEPred=-2.26D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00285 0.00378 0.01006 0.01084 Eigenvalues --- 0.01303 0.01548 0.01568 0.01682 0.01798 Eigenvalues --- 0.01846 0.01884 0.01944 0.02021 0.02086 Eigenvalues --- 0.02104 0.02145 0.02150 0.02183 0.02198 Eigenvalues --- 0.02206 0.02221 0.02232 0.02369 0.02404 Eigenvalues --- 0.02494 0.02524 0.02539 0.02596 0.02623 Eigenvalues --- 0.03056 0.03279 0.03547 0.04603 0.05296 Eigenvalues --- 0.05810 0.06264 0.06645 0.06925 0.07370 Eigenvalues --- 0.08415 0.08815 0.09207 0.10214 0.12431 Eigenvalues --- 0.13059 0.14644 0.15769 0.15831 0.15990 Eigenvalues --- 0.15996 0.16002 0.16009 0.16068 0.16201 Eigenvalues --- 0.16375 0.16521 0.17792 0.20581 0.21219 Eigenvalues --- 0.21998 0.22316 0.22857 0.22899 0.23838 Eigenvalues --- 0.23878 0.24279 0.24358 0.24583 0.25011 Eigenvalues --- 0.25215 0.25641 0.26060 0.28205 0.28664 Eigenvalues --- 0.29728 0.29876 0.30764 0.32281 0.32701 Eigenvalues --- 0.33245 0.33607 0.34353 0.34745 0.34949 Eigenvalues --- 0.35008 0.35234 0.35257 0.35355 0.35423 Eigenvalues --- 0.35430 0.35483 0.35562 0.35692 0.35962 Eigenvalues --- 0.36145 0.36367 0.38213 0.40647 0.42125 Eigenvalues --- 0.42540 0.43847 0.45548 0.45836 0.46034 Eigenvalues --- 0.46611 0.47721 0.48051 0.48658 0.50004 Eigenvalues --- 0.50859 0.51263 0.51997 0.53087 0.53482 Eigenvalues --- 0.54469 0.56127 0.56882 0.58587 0.61383 Eigenvalues --- 0.65023 0.67406 1.30138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.20292252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14529193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 -0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 1.94499 -0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 -0.00000 -0.00000 2.10609 A31 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A38 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 -0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13377 -0.00000 0.00000 -0.00000 -0.00000 2.13377 A43 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A44 2.18329 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0.00000 -0.00000 -0.00000 3.12607 D5 -0.88904 -0.00000 0.00000 -0.00001 -0.00001 -0.88905 D6 1.65906 0.00000 0.00000 -0.00001 -0.00001 1.65905 D7 2.87906 0.00000 0.00000 -0.00001 -0.00001 2.87904 D8 -0.00721 -0.00000 0.00000 0.00000 0.00000 -0.00721 D9 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D10 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D11 -3.12832 -0.00000 0.00000 0.00000 0.00000 -3.12832 D12 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D13 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D14 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D15 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D16 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D17 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D18 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D19 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D20 -0.84183 0.00000 0.00000 0.00002 0.00002 -0.84181 D21 -2.99329 0.00000 0.00000 0.00002 0.00002 -2.99328 D22 1.21244 0.00000 0.00000 0.00002 0.00002 1.21246 D23 2.29149 0.00000 0.00000 0.00002 0.00002 2.29151 D24 0.14002 0.00000 0.00000 0.00002 0.00002 0.14004 D25 -1.93743 0.00000 0.00000 0.00002 0.00002 -1.93741 D26 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D27 -3.13565 -0.00000 0.00000 -0.00000 -0.00000 -3.13565 D28 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D29 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19944 0.00000 0.00000 0.00001 0.00001 1.19945 D31 -1.30716 0.00000 0.00000 0.00001 0.00001 -1.30715 D32 -2.61052 0.00000 0.00000 0.00001 0.00001 -2.61051 D33 -2.97593 0.00000 0.00000 0.00001 0.00001 -2.97593 D34 0.80065 0.00000 0.00000 0.00001 0.00001 0.80066 D35 -0.50271 0.00000 0.00000 0.00001 0.00001 -0.50270 D36 -0.87285 0.00000 0.00000 0.00001 0.00001 -0.87284 D37 2.90374 0.00000 0.00000 0.00001 0.00001 2.90374 D38 1.60037 0.00000 0.00000 0.00001 0.00001 1.60038 D39 -0.04246 0.00000 0.00000 0.00000 0.00000 -0.04246 D40 -2.56167 0.00000 0.00000 -0.00000 -0.00000 -2.56167 D41 2.45405 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1.18586 D78 -1.96862 0.00000 0.00000 0.00001 0.00001 -1.96861 D79 -2.74630 0.00000 0.00000 0.00001 0.00001 -2.74629 D80 0.38242 0.00000 0.00000 0.00001 0.00001 0.38244 D81 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01286 0.00000 0.00000 0.00001 0.00001 -3.01285 D86 0.12956 0.00000 0.00000 0.00001 0.00001 0.12957 D87 0.13708 0.00000 0.00000 0.00001 0.00001 0.13709 D88 -3.00369 0.00000 0.00000 0.00001 0.00001 -3.00368 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 0.00000 0.00000 0.01755 D91 0.00731 0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 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=-9.377518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602503 5.320571 7.275795 2 9 0 -1.119148 7.952050 3.828813 3 9 0 3.884870 9.618820 3.853085 4 8 0 3.103388 5.632184 4.900494 5 1 0 3.261701 5.388479 3.966742 6 7 0 5.284384 7.423986 0.958188 7 7 0 4.383066 6.024219 2.473700 8 7 0 4.961321 7.076812 3.091388 9 7 0 2.044163 7.546155 8.476811 10 7 0 -0.357462 9.391276 15.466268 11 6 0 4.599600 6.279328 1.195768 12 6 0 5.489944 7.900226 2.173456 13 6 0 4.931849 7.178726 4.542058 14 6 0 3.527094 6.935590 5.058857 15 6 0 2.413303 8.014037 4.917161 16 6 0 1.054583 7.524852 4.576904 17 6 0 0.110758 8.382455 4.145540 18 6 0 0.345751 9.813708 4.261809 19 6 0 1.634899 10.188167 4.203257 20 6 0 2.660081 9.353689 4.354612 21 6 0 3.056722 7.588218 6.290877 22 6 0 2.273430 6.928331 7.355953 23 6 0 0.972444 5.537696 8.855441 24 6 0 1.307101 6.770666 9.344717 25 6 0 0.949171 7.317499 10.667128 26 6 0 0.335759 6.520320 11.642483 27 6 0 -0.003989 7.049144 12.877413 28 6 0 0.273110 8.393235 13.154175 29 6 0 0.890724 9.198543 12.191424 30 6 0 1.224860 8.659429 10.958100 31 6 0 -0.076185 8.946305 14.435015 32 1 0 4.250922 5.616896 0.416921 33 1 0 5.997905 8.817129 2.434968 34 1 0 0.823176 6.473134 4.691306 35 1 0 -0.477161 10.450446 4.581008 36 1 0 3.682841 8.380602 6.688902 37 1 0 0.394914 4.755512 9.325790 38 1 0 0.127458 5.474639 11.443575 39 1 0 -0.477832 6.429103 13.629929 40 1 0 1.103592 10.238296 12.413200 41 1 0 1.703002 9.273217 10.204097 42 1 0 5.311365 8.158845 4.820300 43 1 0 5.575026 6.403461 4.967570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119936 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826980 4.935594 4.195360 0.000000 5 H 3.702348 5.077672 4.277504 0.977930 0.000000 6 N 7.608729 7.037368 3.893117 4.848616 4.157635 7 N 5.593458 5.985585 3.882276 2.771389 1.972511 8 N 5.645821 6.187239 2.863693 2.968455 2.550572 9 N 2.567241 5.636946 5.391010 4.192289 5.145745 10 N 9.353927 11.750825 12.365887 11.736432 12.702748 11 C 6.846059 6.514215 4.327168 4.047522 3.203417 12 C 6.913804 6.813441 2.889807 4.275091 3.806549 13 C 4.691546 6.141768 2.743157 2.421475 2.515028 14 C 3.350695 4.912612 2.963379 1.379664 1.912250 15 C 3.670873 3.696829 2.423447 2.479863 2.918327 16 C 3.527475 2.338213 3.594321 2.807936 3.131734 17 C 4.625898 1.340982 3.982216 4.133979 4.350207 18 C 5.554441 2.408149 3.567968 5.049517 5.307775 19 C 5.756304 3.567240 2.347157 4.837312 5.073404 20 C 5.090955 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279025 2.400294 3.206629 22 C 1.743978 4.999830 4.701655 2.897949 3.851568 23 C 1.714468 5.955741 7.082469 4.493491 5.400217 24 C 2.543713 6.140647 6.701858 4.926856 5.886724 25 C 3.989449 7.172388 7.768242 6.382398 7.346025 26 C 4.702340 8.075893 9.103385 7.341864 8.292117 27 C 6.078397 9.161658 10.157015 8.677259 9.634449 28 C 6.764902 9.439036 10.052719 9.151893 10.117765 29 C 6.301485 8.690604 8.869580 8.412637 9.369286 30 C 4.984973 7.538003 7.647046 7.027636 7.982914 31 C 8.198681 10.703636 11.318987 10.583013 11.549214 32 H 7.358402 6.777285 5.287402 4.628120 3.692149 33 H 7.414788 7.303670 2.668086 4.959931 4.646373 34 H 2.935189 2.589151 4.468996 2.439329 2.765479 35 H 6.156499 2.686992 4.499865 6.011493 6.322967 36 H 3.746470 5.605610 3.100945 3.329861 4.066978 37 H 2.445412 6.536589 8.110614 5.261904 6.110524 38 H 4.423786 8.104084 9.429100 7.189777 8.107646 39 H 6.777290 9.939443 11.171130 9.469068 10.413654 40 H 7.129226 9.157466 9.021908 9.036382 9.976012 41 H 4.920210 7.096073 6.724235 6.583799 7.511679 42 H 5.276449 6.509785 2.258743 3.356428 3.550297 43 H 4.720327 6.964686 3.799637 2.590050 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619978 6.142709 0.000000 10 N 15.690284 14.234342 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819763 15.424131 12 C 1.321338 2.198802 1.341661 7.192431 14.598432 13 C 3.609509 2.431492 1.454543 4.894489 12.337364 14 C 4.487993 2.871641 2.438828 3.775485 11.376923 15 C 4.925925 3.716161 3.271733 3.609195 10.993524 16 C 5.567450 4.213570 4.203581 4.023555 11.138027 17 C 6.151770 5.158386 5.132631 4.816364 11.375229 18 C 6.404277 5.818718 5.492173 5.078645 11.234449 19 C 5.611587 5.280365 4.688482 5.040932 11.465599 20 C 4.705998 4.194268 3.474998 4.543023 11.514159 21 C 5.781611 4.333143 3.758425 2.409430 9.954670 22 C 7.088224 5.394848 5.043145 1.300228 8.874959 23 C 9.193341 7.252287 7.176651 2.307780 7.766708 24 C 9.304809 7.565026 7.249218 1.377644 6.863800 25 C 10.633387 8.977554 8.575961 2.459426 5.388839 26 C 11.809304 10.034610 9.737901 3.740649 4.831591 27 C 13.045126 11.337283 10.973666 4.879267 3.508944 28 C 13.220984 11.686596 11.179086 5.072663 2.596050 29 C 12.191755 10.803100 10.192260 4.226010 3.509945 30 C 10.862978 9.428873 8.851608 2.840322 4.833520 31 C 14.583484 13.095669 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576343 16.185363 33 H 2.151938 3.226384 2.129343 7.331529 14.509828 34 H 5.894291 4.218071 4.477544 4.119737 11.225385 35 H 7.448468 6.903191 6.570955 5.474418 10.937323 36 H 6.026702 4.879630 4.034412 2.564798 9.715331 37 H 10.052086 8.029079 8.068969 3.350892 7.730579 38 H 11.846399 9.943384 9.782239 4.094707 5.635358 39 H 13.955857 12.175948 11.877068 5.844902 3.487277 40 H 12.514657 11.283043 10.572286 4.860807 3.489032 41 H 10.086267 8.803282 8.125974 2.466303 5.652423 42 H 3.931495 3.305284 2.069411 4.941667 12.123989 43 H 4.147419 2.789978 2.085687 5.107594 12.423530 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620613 1.516421 0.000000 15 C 4.651653 4.123905 2.679837 1.556810 0.000000 16 C 5.054756 5.058646 3.892841 2.587048 1.483643 17 C 5.768362 5.749548 4.984888 3.820853 2.456185 18 C 6.323581 5.872422 5.296599 4.363460 2.818345 19 C 5.754430 4.920989 4.476763 3.858978 2.417108 20 C 4.815779 3.857217 3.150640 2.663621 1.473780 21 C 5.482135 4.792815 2.596566 1.471410 1.575566 22 C 6.616657 6.176473 3.879162 2.616941 2.673206 23 C 8.507460 8.404658 6.080720 4.784809 4.870153 24 C 8.802689 8.378488 6.030825 4.829510 4.730000 25 C 10.203435 9.648868 7.307357 6.184193 5.974191 26 C 11.285932 10.868865 8.483725 7.328110 7.195647 27 C 12.579606 12.061606 9.688005 8.579701 8.374959 28 C 12.891494 12.166948 9.866482 8.845752 8.518956 29 C 11.965869 11.099466 8.883871 7.933784 7.525703 30 C 10.599852 9.794759 7.556444 6.563000 6.190466 31 C 14.291724 13.506365 11.228328 10.243970 9.882115 32 H 1.080276 3.135951 4.463152 4.879595 5.419898 33 H 3.151397 1.080335 2.874137 4.065696 4.433465 34 H 5.149536 5.491346 4.171490 2.767695 2.225735 35 H 7.391317 6.921435 6.321634 5.349449 3.795242 36 H 5.952337 4.887293 2.759251 2.183887 2.210240 37 H 9.278936 9.327617 7.024232 5.724510 5.841908 38 H 11.210045 10.980657 8.580037 7.379467 7.366662 39 H 13.431720 13.001128 10.602641 9.474135 9.315739 40 H 12.398640 11.382399 9.272077 8.418289 7.928005 41 H 9.924900 8.984277 6.846243 5.938460 5.481035 42 H 4.144445 2.665438 1.087237 2.176438 2.903294 43 H 3.897865 3.170902 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624842 2.650158 22 C 3.092659 4.135019 4.649201 4.579711 3.878132 23 C 4.718200 5.569410 6.307018 6.611244 6.137376 24 C 4.833694 5.573198 6.001687 6.182344 5.779594 25 C 6.094664 6.660944 6.900962 7.105814 6.849901 26 C 7.172740 7.728022 8.082132 8.395413 8.157421 27 C 8.381248 8.833827 9.055041 9.369120 9.222057 28 C 8.656464 9.010104 9.005398 9.230124 9.168010 29 C 7.798013 8.124691 7.972090 8.083562 8.035566 30 C 6.483511 6.908611 6.851679 6.937800 6.793225 31 C 10.024046 10.306608 10.218832 10.447914 10.453116 32 H 5.582324 6.220279 6.902663 6.486635 5.656838 33 H 5.540244 6.146015 6.023069 4.903306 3.887673 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385028 4.368151 3.693209 2.727975 37 H 5.536815 6.330122 7.157630 7.569125 7.140506 38 H 7.225932 7.856016 8.393624 8.769945 8.468447 39 H 9.246957 9.701322 9.994774 10.366115 10.219159 40 H 8.292931 8.531358 8.197547 8.227270 8.255061 41 H 5.928113 6.327306 6.119235 6.070573 5.927811 42 H 4.310613 5.248963 5.263820 4.244442 2.945136 43 H 4.673814 5.869444 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333519 9.053359 9.471157 10.902310 33 H 5.002881 6.454097 8.788198 8.598621 9.772771 34 H 2.964924 3.067701 4.270521 4.687958 6.036496 35 H 4.858429 5.260358 6.671374 6.278319 6.992183 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734310 2.161994 39 H 8.227897 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751659 4.144002 6.479122 6.199316 7.343160 43 H 3.081662 4.108576 6.086777 6.124495 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244602 13.629699 12.757667 11.381147 33 H 11.050500 12.173462 12.159538 11.018948 9.769882 34 H 6.968405 8.247930 8.695374 7.980238 6.649357 35 H 8.122263 8.979035 8.848401 7.833058 6.838999 36 H 6.261116 7.325515 7.309322 6.224364 4.934112 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601372 9.716043 9.741274 8.657743 7.390716 43 H 8.486344 9.700925 9.954397 9.052030 7.739495 31 32 33 34 35 31 C 0.000000 32 H 15.043795 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092834 5.545534 6.112544 0.000000 35 H 9.976205 7.940881 7.014249 4.185934 0.000000 36 H 8.628590 6.877393 4.862718 3.975740 5.102263 37 H 6.624867 9.745703 9.765944 4.961056 7.463628 38 H 4.587227 11.773287 11.260079 6.861061 8.498178 39 H 2.673161 14.057182 13.151615 9.032915 9.902230 40 H 2.673733 13.235322 11.204425 8.595506 7.992935 41 H 4.601418 10.754041 8.888958 6.245432 6.144762 42 H 11.049367 5.193823 2.567973 4.796050 6.230226 43 H 11.315244 4.804200 3.524017 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610014 2.252485 0.000000 39 H 8.324506 4.699809 2.461204 0.000000 40 H 6.547606 6.332081 4.958371 4.300149 0.000000 41 H 4.131963 4.784577 4.295095 4.957958 2.484111 42 H 2.488561 7.486895 8.828682 10.682526 8.926455 43 H 3.233023 6.967307 8.513363 10.567602 9.494055 41 42 43 41 H 0.000000 42 H 6.576274 0.000000 43 H 7.116831 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973796562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000019 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2626 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2064 703. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000508 -0.000000340 -0.000000714 2 9 -0.000000312 0.000000230 0.000000426 3 9 -0.000000705 0.000001363 0.000000461 4 8 0.000000304 0.000000939 -0.000000736 5 1 0.000000304 0.000001282 -0.000000804 6 7 -0.000000719 0.000002792 -0.000000355 7 7 0.000000348 0.000001767 -0.000000776 8 7 -0.000000428 0.000002132 -0.000000246 9 7 0.000000105 -0.000000469 0.000000157 10 7 0.000000391 -0.000003438 0.000000901 11 6 -0.000000208 0.000002601 -0.000000733 12 6 -0.000000380 0.000002306 -0.000000413 13 6 -0.000000177 0.000001550 -0.000000470 14 6 -0.000000021 0.000000695 -0.000000303 15 6 -0.000000188 0.000000834 0.000000375 16 6 -0.000000173 0.000000450 0.000000096 17 6 -0.000000564 0.000000214 0.000000429 18 6 -0.000000766 0.000000753 0.000000847 19 6 -0.000001035 0.000000541 0.000000961 20 6 -0.000000657 0.000001015 0.000000542 21 6 -0.000000082 0.000000520 -0.000000396 22 6 0.000000179 -0.000000149 -0.000000167 23 6 0.000000627 -0.000000939 -0.000000583 24 6 0.000000541 -0.000000995 -0.000000186 25 6 0.000000382 -0.000001599 -0.000000004 26 6 0.000000700 -0.000002042 -0.000000213 27 6 0.000000615 -0.000002803 -0.000000074 28 6 0.000000425 -0.000002455 0.000000434 29 6 0.000000240 -0.000001932 0.000000419 30 6 0.000000106 -0.000001501 0.000000461 31 6 0.000000257 -0.000002958 0.000000775 32 1 -0.000000056 0.000002611 -0.000000767 33 1 -0.000000729 0.000002435 0.000000084 34 1 0.000000062 0.000000388 -0.000000231 35 1 -0.000000956 0.000000033 0.000001157 36 1 -0.000000217 0.000000413 0.000000162 37 1 0.000000954 -0.000001191 -0.000000774 38 1 0.000000954 -0.000001930 -0.000000487 39 1 0.000000899 -0.000002855 -0.000000091 40 1 -0.000000130 -0.000002067 0.000001010 41 1 -0.000000114 -0.000001220 0.000000635 42 1 -0.000000384 0.000001495 -0.000000107 43 1 0.000000100 0.000001526 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003438 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000092 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 47 DE= -3.41D-11 DEPred=-9.38D-12 R= 3.64D+00 Trust test= 3.64D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00224 0.00510 0.01004 0.01086 Eigenvalues --- 0.01312 0.01536 0.01567 0.01675 0.01798 Eigenvalues --- 0.01854 0.01885 0.01941 0.02031 0.02088 Eigenvalues --- 0.02105 0.02147 0.02150 0.02182 0.02197 Eigenvalues --- 0.02206 0.02220 0.02232 0.02365 0.02417 Eigenvalues --- 0.02497 0.02535 0.02549 0.02584 0.02622 Eigenvalues --- 0.02991 0.03294 0.03548 0.04745 0.05295 Eigenvalues --- 0.05817 0.06278 0.06681 0.06987 0.07434 Eigenvalues --- 0.08412 0.08864 0.09215 0.10263 0.12221 Eigenvalues --- 0.13117 0.14707 0.15766 0.15819 0.15991 Eigenvalues --- 0.15999 0.16002 0.16008 0.16072 0.16212 Eigenvalues --- 0.16434 0.16587 0.17764 0.20487 0.21160 Eigenvalues --- 0.21989 0.22307 0.22856 0.22933 0.23821 Eigenvalues --- 0.23886 0.24332 0.24371 0.24580 0.25005 Eigenvalues --- 0.25220 0.25762 0.26060 0.28154 0.28673 Eigenvalues --- 0.29610 0.29861 0.30632 0.32302 0.32581 Eigenvalues --- 0.33243 0.33563 0.34377 0.34732 0.34938 Eigenvalues --- 0.35011 0.35235 0.35267 0.35381 0.35421 Eigenvalues --- 0.35430 0.35491 0.35564 0.35691 0.35963 Eigenvalues --- 0.36151 0.36318 0.38211 0.40592 0.42077 Eigenvalues --- 0.42537 0.43674 0.45468 0.45815 0.46232 Eigenvalues --- 0.46610 0.47727 0.47958 0.48683 0.50064 Eigenvalues --- 0.50832 0.51350 0.51980 0.53201 0.53576 Eigenvalues --- 0.54475 0.56235 0.56909 0.58601 0.61352 Eigenvalues --- 0.65065 0.67391 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.70142316D-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: 0.29440 0.70560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 0.00000 2.45707 R14 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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-0.00000 -0.00000 0.01755 D91 0.00731 -0.00000 -0.00000 0.00000 -0.00000 0.00731 D92 -3.12486 0.00000 -0.00000 -0.00000 -0.00000 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 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 0.000018 0.000004 NO Predicted change in Energy=-3.026832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602482 5.320582 7.275787 2 9 0 -1.119151 7.952042 3.828794 3 9 0 3.884860 9.618823 3.853075 4 8 0 3.103387 5.632189 4.900495 5 1 0 3.261711 5.388479 3.966746 6 7 0 5.284393 7.423979 0.958194 7 7 0 4.383093 6.024206 2.473712 8 7 0 4.961327 7.076813 3.091396 9 7 0 2.044155 7.546160 8.476810 10 7 0 -0.357429 9.391262 15.466285 11 6 0 4.599628 6.279311 1.195779 12 6 0 5.489940 7.900230 2.173459 13 6 0 4.931846 7.178736 4.542064 14 6 0 3.527089 6.935596 5.058857 15 6 0 2.413295 8.014041 4.917156 16 6 0 1.054577 7.524851 4.576894 17 6 0 0.110752 8.382451 4.145525 18 6 0 0.345741 9.813705 4.261791 19 6 0 1.634888 10.188166 4.203243 20 6 0 2.660071 9.353692 4.354603 21 6 0 3.056710 7.588226 6.290874 22 6 0 2.273417 6.928338 7.355950 23 6 0 0.972427 5.537705 8.855435 24 6 0 1.307092 6.770671 9.344715 25 6 0 0.949169 7.317501 10.667129 26 6 0 0.335747 6.520323 11.642480 27 6 0 -0.003993 7.049144 12.877414 28 6 0 0.273124 8.393229 13.154184 29 6 0 0.890748 9.198535 12.191438 30 6 0 1.224876 8.659425 10.958110 31 6 0 -0.076161 8.946294 14.435028 32 1 0 4.250964 5.616867 0.416935 33 1 0 5.997886 8.817142 2.434968 34 1 0 0.823173 6.473133 4.691296 35 1 0 -0.477174 10.450441 4.580986 36 1 0 3.682827 8.380611 6.688900 37 1 0 0.394895 4.755521 9.325783 38 1 0 0.127431 5.474646 11.443564 39 1 0 -0.477843 6.429104 13.629926 40 1 0 1.103631 10.238283 12.413221 41 1 0 1.703025 9.273212 10.204110 42 1 0 5.311353 8.158859 4.820303 43 1 0 5.575024 6.403477 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702351 5.077681 4.277505 0.977930 0.000000 6 N 7.608727 7.037370 3.893119 4.848612 4.157630 7 N 5.593462 5.985607 3.882288 2.771390 1.972511 8 N 5.645823 6.187245 2.863696 2.968454 2.550569 9 N 2.567241 5.636959 5.391016 4.192289 5.145747 10 N 9.353927 11.750863 12.365899 11.736431 12.702750 11 C 6.846060 6.514233 4.327177 4.047520 3.203414 12 C 6.913802 6.813436 2.889802 4.275087 3.806544 13 C 4.691550 6.141768 2.743157 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918332 16 C 3.527467 2.338213 3.594320 2.807937 3.131742 17 C 4.625888 1.340982 3.982215 4.133980 4.350215 18 C 5.554433 2.408149 3.567968 5.049518 5.307783 19 C 5.756297 3.567239 2.347157 4.837311 5.073409 20 C 5.090951 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861278 3.279028 2.400294 3.206631 22 C 1.743978 4.999832 4.701658 2.897950 3.851570 23 C 1.714468 5.955741 7.082471 4.493492 5.400220 24 C 2.543713 6.140658 6.701863 4.926856 5.886726 25 C 3.989449 7.172407 7.768249 6.382398 7.346027 26 C 4.702340 8.075905 9.103391 7.341864 8.292118 27 C 6.078397 9.161677 10.157023 8.677258 9.634450 28 C 6.764903 9.439067 10.052728 9.151892 10.117766 29 C 6.301485 8.690643 8.869591 8.412637 9.369288 30 C 4.984973 7.538037 7.647057 7.027636 7.982916 31 C 8.198681 10.703672 11.318998 10.583012 11.549215 32 H 7.358403 6.777312 5.287414 4.628118 3.692146 33 H 7.414785 7.303654 2.668071 4.959927 4.646367 34 H 2.935182 2.589151 4.468994 2.439329 2.765487 35 H 6.156491 2.686992 4.499865 6.011494 6.322975 36 H 3.746471 5.605611 3.100950 3.329860 4.066978 37 H 2.445412 6.536587 8.110616 5.261905 6.110527 38 H 4.423785 8.104085 9.429104 7.189777 8.107647 39 H 6.777289 9.939457 11.171137 9.469068 10.413655 40 H 7.129226 9.157514 9.021921 9.036381 9.976014 41 H 4.920210 7.096114 6.724247 6.583798 7.511682 42 H 5.276452 6.509781 2.258740 3.356428 3.550296 43 H 4.720333 6.964688 3.799636 2.590053 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619983 6.142709 0.000000 10 N 15.690286 14.234346 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192429 14.598429 13 C 3.609509 2.431491 1.454543 4.894485 12.337354 14 C 4.487992 2.871646 2.438829 3.775485 11.376922 15 C 4.925927 3.716177 3.271737 3.609199 10.993534 16 C 5.567451 4.213589 4.203586 4.023564 11.138047 17 C 6.151773 5.158409 5.132637 4.816375 11.375259 18 C 6.404282 5.818741 5.492180 5.078657 11.234482 19 C 5.611592 5.280386 4.688488 5.040940 11.465623 20 C 4.706002 4.194286 3.475003 4.543029 11.514174 21 C 5.781611 4.333149 3.758427 2.409430 9.954670 22 C 7.088223 5.394853 5.043146 1.300228 8.874959 23 C 9.193340 7.252291 7.176652 2.307780 7.766708 24 C 9.304809 7.565030 7.249218 1.377644 6.863800 25 C 10.633387 8.977558 8.575960 2.459426 5.388839 26 C 11.809303 10.034613 9.737901 3.740650 4.831591 27 C 13.045127 11.337286 10.973665 4.879267 3.508944 28 C 13.220985 11.686600 11.179084 5.072663 2.596050 29 C 12.191757 10.803104 10.192257 4.226009 3.509945 30 C 10.862979 9.428878 8.851606 2.840321 4.833521 31 C 14.583485 13.095673 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185373 33 H 2.151938 3.226384 2.129342 7.331524 14.509820 34 H 5.894289 4.218086 4.477547 4.119746 11.225404 35 H 7.448473 6.903214 6.570962 5.474431 10.937364 36 H 6.026703 4.879635 4.034413 2.564795 9.715327 37 H 10.052084 8.029082 8.068970 3.350892 7.730579 38 H 11.846398 9.943386 9.782239 4.094708 5.635357 39 H 13.955856 12.175950 11.877067 5.844903 3.487276 40 H 12.514660 11.283048 10.572282 4.860807 3.489032 41 H 10.086269 8.803288 8.125972 2.466302 5.652424 42 H 3.931496 3.305284 2.069411 4.941663 12.123979 43 H 4.147421 2.789973 2.085687 5.107585 12.423509 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620611 1.516421 0.000000 15 C 4.651664 4.123902 2.679837 1.556810 0.000000 16 C 5.054769 5.058642 3.892842 2.587049 1.483643 17 C 5.768380 5.749543 4.984889 3.820853 2.456185 18 C 6.323601 5.872419 5.296600 4.363461 2.818346 19 C 5.754448 4.920986 4.476762 3.858978 2.417108 20 C 4.815793 3.857214 3.150640 2.663621 1.473780 21 C 5.482139 4.792813 2.596565 1.471410 1.575565 22 C 6.616660 6.176471 3.879161 2.616941 2.673206 23 C 8.507461 8.404657 6.080720 4.784810 4.870152 24 C 8.802692 8.378486 6.030822 4.829510 4.730004 25 C 10.203439 9.648866 7.307352 6.184193 5.974197 26 C 11.285934 10.868864 8.483722 7.328110 7.195650 27 C 12.579609 12.061604 9.688001 8.579701 8.374964 28 C 12.891499 12.166945 9.866474 8.845751 8.518965 29 C 11.965876 11.099463 8.883861 7.933783 7.525714 30 C 10.599858 9.794756 7.556435 6.562999 6.190476 31 C 14.291729 13.506362 11.228319 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879598 5.419913 33 H 3.151397 1.080335 2.874138 4.065692 4.433455 34 H 5.149545 5.491341 4.171491 2.767695 2.225735 35 H 7.391337 6.921432 6.321634 5.349450 3.795243 36 H 5.952341 4.887293 2.759249 2.183887 2.210241 37 H 9.278936 9.327615 7.024233 5.724510 5.841907 38 H 11.210046 10.980656 8.580037 7.379467 7.366662 39 H 13.431722 13.001126 10.602637 9.474135 9.315743 40 H 12.398648 11.382395 9.272064 8.418288 7.928018 41 H 9.924907 8.984273 6.846231 5.938459 5.481048 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092661 4.135021 4.649204 4.579711 3.878134 23 C 4.718200 5.569409 6.307018 6.611243 6.137376 24 C 4.833701 5.573207 6.001697 6.182350 5.779599 25 C 6.094676 6.660960 6.900979 7.105825 6.849909 26 C 7.172746 7.728032 8.082142 8.395420 8.157426 27 C 8.381259 8.833842 9.055057 9.369132 9.222065 28 C 8.656481 9.010129 9.005425 9.230144 9.168023 29 C 7.798035 8.124723 7.972125 8.083587 8.035581 30 C 6.483531 6.908640 6.851710 6.937823 6.793239 31 C 10.024065 10.306636 10.218863 10.447936 10.453129 32 H 5.582343 6.220305 6.902690 6.486660 5.656857 33 H 5.540232 6.146000 6.023053 4.903291 3.887659 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368153 3.693210 2.727977 37 H 5.536814 6.330121 7.157628 7.569123 7.140505 38 H 7.225932 7.856016 8.393626 8.769946 8.468449 39 H 9.246965 9.701334 9.994787 10.366124 10.219165 40 H 8.292957 8.531397 8.197590 8.227301 8.255079 41 H 5.928137 6.327342 6.119274 6.070601 5.927828 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309965 7.333524 9.053362 9.471162 10.902316 33 H 5.002876 6.454092 8.788194 8.598616 9.772766 34 H 2.964924 3.067703 4.270522 4.687965 6.036507 35 H 4.858429 5.260360 6.671374 6.278330 6.992204 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199313 7.343155 43 H 3.081660 4.108573 6.086776 6.124487 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244607 13.629707 12.757677 11.381157 33 H 11.050496 12.173457 12.159532 11.018940 9.769875 34 H 6.968412 8.247940 8.695390 7.980258 6.649376 35 H 8.122275 8.979055 8.848435 7.833101 6.839037 36 H 6.261115 7.325513 7.309318 6.224358 4.934107 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601370 9.716039 9.741266 8.657732 7.390706 43 H 8.486336 9.700913 9.954379 9.052008 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043804 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092851 5.545548 6.112532 0.000000 35 H 9.976243 7.940910 7.014233 4.185935 0.000000 36 H 8.628586 6.877398 4.862715 3.975741 5.102265 37 H 6.624867 9.745704 9.765941 4.961056 7.463626 38 H 4.587227 11.773288 11.260077 6.861061 8.498180 39 H 2.673161 14.057186 13.151611 9.032922 9.902245 40 H 2.673733 13.235334 11.204415 8.595530 7.992988 41 H 4.601418 10.754053 8.888949 6.245455 6.144808 42 H 11.049358 5.193823 2.567973 4.796049 6.230222 43 H 11.315224 4.804197 3.524023 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252482 0.000000 39 H 8.324505 4.699808 2.461204 0.000000 40 H 6.547599 6.332082 4.958371 4.300149 0.000000 41 H 4.131955 4.784578 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828683 10.682524 8.926441 43 H 3.233016 6.967308 8.513360 10.567592 9.494029 41 42 43 41 H 0.000000 42 H 6.576260 0.000000 43 H 7.116808 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966431675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2850. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2850. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2931 869. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000607 -0.000000252 -0.000000700 2 9 -0.000000344 0.000000190 0.000000433 3 9 -0.000000754 0.000001413 0.000000496 4 8 0.000000328 0.000000886 -0.000000729 5 1 0.000000269 0.000001264 -0.000000810 6 7 -0.000000543 0.000002784 -0.000000335 7 7 0.000000023 0.000002006 -0.000000684 8 7 -0.000000306 0.000002013 -0.000000463 9 7 0.000000136 -0.000000519 -0.000000023 10 7 0.000000336 -0.000003432 0.000000814 11 6 -0.000000254 0.000002486 -0.000000689 12 6 -0.000000404 0.000002305 -0.000000170 13 6 -0.000000114 0.000001494 -0.000000413 14 6 -0.000000013 0.000000857 -0.000000367 15 6 -0.000000210 0.000000785 0.000000139 16 6 -0.000000220 0.000000473 0.000000078 17 6 -0.000000515 0.000000413 0.000000439 18 6 -0.000000774 0.000000409 0.000000898 19 6 -0.000000904 0.000000680 0.000000913 20 6 -0.000000771 0.000001006 0.000000534 21 6 -0.000000095 0.000000434 -0.000000093 22 6 0.000000216 -0.000000138 -0.000000207 23 6 0.000000696 -0.000000938 -0.000000562 24 6 0.000000452 -0.000001037 -0.000000174 25 6 0.000000429 -0.000001535 0.000000024 26 6 0.000000715 -0.000002011 -0.000000159 27 6 0.000000701 -0.000002500 0.000000030 28 6 0.000000372 -0.000002540 0.000000427 29 6 0.000000076 -0.000002039 0.000000633 30 6 0.000000098 -0.000001552 0.000000436 31 6 0.000000366 -0.000003026 0.000000665 32 1 -0.000000112 0.000002645 -0.000000846 33 1 -0.000000726 0.000002418 0.000000041 34 1 0.000000069 0.000000375 -0.000000236 35 1 -0.000000937 0.000000091 0.000001187 36 1 -0.000000217 0.000000461 0.000000123 37 1 0.000000934 -0.000001230 -0.000000765 38 1 0.000000971 -0.000002004 -0.000000498 39 1 0.000000929 -0.000002866 -0.000000133 40 1 -0.000000165 -0.000002060 0.000000963 41 1 -0.000000126 -0.000001188 0.000000593 42 1 -0.000000341 0.000001484 -0.000000107 43 1 0.000000122 0.000001497 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 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 48 DE= 3.18D-12 DEPred=-3.03D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00268 0.00356 0.01025 0.01088 Eigenvalues --- 0.01304 0.01548 0.01577 0.01682 0.01798 Eigenvalues --- 0.01849 0.01884 0.01942 0.02024 0.02086 Eigenvalues --- 0.02105 0.02145 0.02149 0.02183 0.02198 Eigenvalues --- 0.02206 0.02222 0.02233 0.02366 0.02410 Eigenvalues --- 0.02492 0.02532 0.02540 0.02585 0.02623 Eigenvalues --- 0.03097 0.03290 0.03575 0.04611 0.05297 Eigenvalues --- 0.05808 0.06277 0.06651 0.06964 0.07396 Eigenvalues --- 0.08418 0.08867 0.09208 0.10324 0.12518 Eigenvalues --- 0.13048 0.14696 0.15779 0.15839 0.15991 Eigenvalues --- 0.15999 0.16002 0.16008 0.16066 0.16217 Eigenvalues --- 0.16399 0.16563 0.17781 0.20587 0.21225 Eigenvalues --- 0.22005 0.22314 0.22854 0.22941 0.23860 Eigenvalues --- 0.23890 0.24311 0.24386 0.24596 0.25007 Eigenvalues --- 0.25232 0.25580 0.26070 0.28296 0.28705 Eigenvalues --- 0.29794 0.30039 0.30825 0.32350 0.32849 Eigenvalues --- 0.33242 0.33652 0.34364 0.34744 0.34948 Eigenvalues --- 0.35012 0.35236 0.35261 0.35364 0.35422 Eigenvalues --- 0.35432 0.35492 0.35564 0.35686 0.35965 Eigenvalues --- 0.36156 0.36320 0.38399 0.40525 0.42072 Eigenvalues --- 0.42536 0.44160 0.45532 0.45849 0.46060 Eigenvalues --- 0.46610 0.47719 0.48134 0.48672 0.50059 Eigenvalues --- 0.50968 0.51298 0.52069 0.53130 0.53537 Eigenvalues --- 0.54448 0.56186 0.56945 0.58601 0.61257 Eigenvalues --- 0.65043 0.67466 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.40211390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07983654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 0.00000 0.00000 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0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.125429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602500 5.320572 7.275793 2 9 0 -1.119148 7.952056 3.828816 3 9 0 3.884872 9.618819 3.853084 4 8 0 3.103388 5.632184 4.900494 5 1 0 3.261700 5.388479 3.966742 6 7 0 5.284382 7.423985 0.958188 7 7 0 4.383068 6.024215 2.473701 8 7 0 4.961321 7.076810 3.091388 9 7 0 2.044162 7.546156 8.476811 10 7 0 -0.357462 9.391275 15.466268 11 6 0 4.599600 6.279325 1.195769 12 6 0 5.489943 7.900224 2.173455 13 6 0 4.931850 7.178725 4.542057 14 6 0 3.527094 6.935590 5.058857 15 6 0 2.413304 8.014037 4.917161 16 6 0 1.054583 7.524854 4.576905 17 6 0 0.110759 8.382459 4.145543 18 6 0 0.345754 9.813711 4.261813 19 6 0 1.634902 10.188169 4.203259 20 6 0 2.660083 9.353690 4.354613 21 6 0 3.056723 7.588218 6.290878 22 6 0 2.273430 6.928331 7.355953 23 6 0 0.972441 5.537697 8.855440 24 6 0 1.307100 6.770667 9.344716 25 6 0 0.949171 7.317499 10.667127 26 6 0 0.335767 6.520318 11.642485 27 6 0 -0.003982 7.049141 12.877416 28 6 0 0.273109 8.393235 13.154175 29 6 0 0.890715 9.198545 12.191421 30 6 0 1.224851 8.659431 10.958096 31 6 0 -0.076185 8.946304 14.435015 32 1 0 4.250923 5.616892 0.416921 33 1 0 5.997903 8.817128 2.434967 34 1 0 0.823175 6.473137 4.691305 35 1 0 -0.477156 10.450450 4.581014 36 1 0 3.682842 8.380602 6.688902 37 1 0 0.394910 4.755514 9.325787 38 1 0 0.127472 5.474634 11.443579 39 1 0 -0.477818 6.429098 13.629934 40 1 0 1.103577 10.238299 12.413194 41 1 0 1.702987 9.273222 10.204091 42 1 0 5.311365 8.158844 4.820299 43 1 0 5.575026 6.403460 4.967570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119934 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826979 4.935596 4.195360 0.000000 5 H 3.702347 5.077674 4.277504 0.977930 0.000000 6 N 7.608728 7.037369 3.893116 4.848615 4.157634 7 N 5.593458 5.985590 3.882277 2.771389 1.972511 8 N 5.645821 6.187241 2.863692 2.968455 2.550571 9 N 2.567242 5.636944 5.391011 4.192289 5.145744 10 N 9.353927 11.750821 12.365889 11.736431 12.702748 11 C 6.846058 6.514219 4.327168 4.047522 3.203416 12 C 6.913803 6.813442 2.889805 4.275090 3.806548 13 C 4.691547 6.141769 2.743156 2.421475 2.515028 14 C 3.350694 4.912613 2.963378 1.379664 1.912250 15 C 3.670872 3.696830 2.423447 2.479863 2.918326 16 C 3.527474 2.338213 3.594321 2.807937 3.131735 17 C 4.625896 1.340982 3.982216 4.133981 4.350209 18 C 5.554438 2.408149 3.567968 5.049518 5.307776 19 C 5.756302 3.567239 2.347157 4.837312 5.073404 20 C 5.090954 4.064926 1.349790 3.787362 4.029303 21 C 2.868281 4.861278 3.279026 2.400294 3.206629 22 C 1.743978 4.999829 4.701655 2.897949 3.851568 23 C 1.714468 5.955738 7.082469 4.493490 5.400216 24 C 2.543713 6.140644 6.701858 4.926855 5.886723 25 C 3.989449 7.172385 7.768243 6.382398 7.346024 26 C 4.702340 8.075895 9.103386 7.341863 8.292116 27 C 6.078397 9.161660 10.157017 8.677257 9.634448 28 C 6.764902 9.439032 10.052720 9.151892 10.117764 29 C 6.301484 8.690595 8.869581 8.412637 9.369286 30 C 4.984973 7.537994 7.647047 7.027636 7.982914 31 C 8.198681 10.703632 11.318989 10.583013 11.549213 32 H 7.358401 6.777291 5.287403 4.628120 3.692149 33 H 7.414787 7.303669 2.668083 4.959931 4.646372 34 H 2.935188 2.589152 4.468995 2.439330 2.765480 35 H 6.156496 2.686992 4.499865 6.011493 6.322968 36 H 3.746471 5.605608 3.100945 3.329860 4.066978 37 H 2.445412 6.536585 8.110614 5.261903 6.110524 38 H 4.423786 8.104091 9.429101 7.189775 8.107645 39 H 6.777290 9.939447 11.171131 9.469067 10.413652 40 H 7.129225 9.157454 9.021909 9.036382 9.976012 41 H 4.920209 7.096059 6.724236 6.583800 7.511680 42 H 5.276450 6.509784 2.258742 3.356428 3.550297 43 H 4.720329 6.964687 3.799636 2.590050 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619979 6.142709 0.000000 10 N 15.690284 14.234343 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819763 15.424132 12 C 1.321338 2.198802 1.341661 7.192431 14.598433 13 C 3.609509 2.431492 1.454543 4.894490 12.337364 14 C 4.487992 2.871642 2.438827 3.775485 11.376923 15 C 4.925924 3.716163 3.271732 3.609195 10.993524 16 C 5.567449 4.213573 4.203582 4.023554 11.138026 17 C 6.151771 5.158391 5.132632 4.816361 11.375226 18 C 6.404278 5.818722 5.492174 5.078642 11.234446 19 C 5.611587 5.280369 4.688483 5.040930 11.465597 20 C 4.705997 4.194271 3.474998 4.543023 11.514160 21 C 5.781610 4.333144 3.758425 2.409430 9.954670 22 C 7.088223 5.394848 5.043145 1.300228 8.874959 23 C 9.193340 7.252287 7.176651 2.307780 7.766708 24 C 9.304808 7.565027 7.249218 1.377644 6.863800 25 C 10.633386 8.977554 8.575961 2.459426 5.388839 26 C 11.809302 10.034609 9.737900 3.740649 4.831591 27 C 13.045125 11.337282 10.973665 4.879266 3.508945 28 C 13.220983 11.686597 11.179086 5.072663 2.596050 29 C 12.191755 10.803101 10.192261 4.226010 3.509945 30 C 10.862978 9.428874 8.851609 2.840322 4.833521 31 C 14.583484 13.095670 12.551866 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576343 16.185364 33 H 2.151938 3.226384 2.129343 7.331529 14.509828 34 H 5.894289 4.218073 4.477545 4.119737 11.225384 35 H 7.448469 6.903196 6.570956 5.474414 10.937318 36 H 6.026702 4.879631 4.034413 2.564798 9.715331 37 H 10.052084 8.029079 8.068969 3.350892 7.730579 38 H 11.846397 9.943383 9.782236 4.094706 5.635358 39 H 13.955855 12.175947 11.877066 5.844902 3.487277 40 H 12.514658 11.283045 10.572288 4.860808 3.489032 41 H 10.086267 8.803284 8.125977 2.466304 5.652423 42 H 3.931495 3.305284 2.069411 4.941668 12.123990 43 H 4.147420 2.789977 2.085687 5.107595 12.423530 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620613 1.516421 0.000000 15 C 4.651653 4.123904 2.679836 1.556810 0.000000 16 C 5.054757 5.058645 3.892842 2.587049 1.483643 17 C 5.768365 5.749548 4.984889 3.820854 2.456185 18 C 6.323584 5.872423 5.296599 4.363460 2.818345 19 C 5.754432 4.920989 4.476762 3.858977 2.417108 20 C 4.815780 3.857216 3.150640 2.663620 1.473781 21 C 5.482135 4.792815 2.596566 1.471410 1.575566 22 C 6.616657 6.176473 3.879162 2.616941 2.673206 23 C 8.507459 8.404658 6.080720 4.784809 4.870152 24 C 8.802688 8.378488 6.030825 4.829510 4.730000 25 C 10.203435 9.648868 7.307357 6.184193 5.974192 26 C 11.285931 10.868864 8.483723 7.328110 7.195648 27 C 12.579605 12.061605 9.688004 8.579700 8.374960 28 C 12.891494 12.166948 9.866482 8.845752 8.518956 29 C 11.965870 11.099467 8.883873 7.933784 7.525702 30 C 10.599852 9.794760 7.556446 6.563001 6.190464 31 C 14.291724 13.506365 11.228328 10.243971 9.882116 32 H 1.080276 3.135951 4.463153 4.879596 5.419899 33 H 3.151397 1.080335 2.874137 4.065695 4.433463 34 H 5.149537 5.491345 4.171491 2.767695 2.225735 35 H 7.391321 6.921435 6.321633 5.349448 3.795242 36 H 5.952338 4.887293 2.759252 2.183887 2.210240 37 H 9.278934 9.327616 7.024233 5.724510 5.841907 38 H 11.210044 10.980655 8.580033 7.379465 7.366663 39 H 13.431719 13.001126 10.602638 9.474134 9.315741 40 H 12.398641 11.382401 9.272080 8.418290 7.928004 41 H 9.924901 8.984279 6.846247 5.938461 5.481033 42 H 4.144445 2.665437 1.087237 2.176438 2.903293 43 H 3.897865 3.170902 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624841 2.650158 22 C 3.092658 4.135017 4.649199 4.579709 3.878132 23 C 4.718199 5.569407 6.307015 6.611242 6.137375 24 C 4.833693 5.573196 6.001684 6.182342 5.779594 25 C 6.094663 6.660941 6.900959 7.105812 6.849900 26 C 7.172741 7.728024 8.082133 8.395414 8.157422 27 C 8.381250 8.833828 9.055041 9.369121 9.222058 28 C 8.656463 9.010101 9.005394 9.230122 9.168010 29 C 7.798009 8.124684 7.972082 8.083557 8.035565 30 C 6.483507 6.908603 6.851670 6.937795 6.793223 31 C 10.024045 10.306605 10.218829 10.447912 10.453116 32 H 5.582327 6.220284 6.902668 6.486639 5.656840 33 H 5.540242 6.146013 6.023067 4.903304 3.887670 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368148 3.693207 2.727974 37 H 5.536813 6.330119 7.157626 7.569123 7.140505 38 H 7.225936 7.856021 8.393629 8.769948 8.468450 39 H 9.246960 9.701326 9.994777 10.366118 10.219161 40 H 8.292926 8.531348 8.197536 8.227263 8.255058 41 H 5.928106 6.327294 6.119222 6.070564 5.927808 42 H 4.310612 5.248962 5.263818 4.244440 2.945134 43 H 4.673815 5.869445 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539774 1.475097 0.000000 26 C 6.097845 4.721798 3.022999 2.507171 1.401102 27 C 7.282925 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333520 9.053359 9.471157 10.902310 33 H 5.002880 6.454096 8.788197 8.598621 9.772771 34 H 2.964924 3.067701 4.270520 4.687957 6.036495 35 H 4.858427 5.260354 6.671371 6.278315 6.992179 36 H 1.085505 2.130842 4.485785 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292700 4.840151 2.723310 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199317 7.343160 43 H 3.081662 4.108576 6.086778 6.124495 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922999 13.244602 13.629699 12.757667 11.381148 33 H 11.050499 12.173461 12.159538 11.018949 9.769884 34 H 6.968407 8.247932 8.695373 7.980235 6.649353 35 H 8.122263 8.979035 8.848396 7.833047 6.838988 36 H 6.261115 7.325514 7.309322 6.224365 4.934114 37 H 2.912923 4.246635 5.282462 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716043 9.741275 8.657746 7.390719 43 H 8.486341 9.700922 9.954397 9.052032 7.739498 31 32 33 34 35 31 C 0.000000 32 H 15.043796 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092833 5.545536 6.112542 0.000000 35 H 9.976200 7.940887 7.014246 4.185934 0.000000 36 H 8.628590 6.877394 4.862718 3.975740 5.102259 37 H 6.624867 9.745702 9.765944 4.961055 7.463623 38 H 4.587227 11.773286 11.260076 6.861065 8.498183 39 H 2.673161 14.057182 13.151613 9.032918 9.902233 40 H 2.673733 13.235322 11.204427 8.595502 7.992920 41 H 4.601418 10.754042 8.888960 6.245426 6.144744 42 H 11.049369 5.193823 2.567972 4.796051 6.230224 43 H 11.315244 4.804200 3.524017 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610012 2.252488 0.000000 39 H 8.324505 4.699810 2.461204 0.000000 40 H 6.547608 6.332080 4.958371 4.300149 0.000000 41 H 4.131967 4.784576 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828679 10.682524 8.926459 43 H 3.233022 6.967308 8.513357 10.567598 9.494060 41 42 43 41 H 0.000000 42 H 6.576279 0.000000 43 H 7.116837 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974800215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000005 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2479 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 1241. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000570 -0.000000312 -0.000000630 2 9 -0.000000370 0.000000233 0.000000439 3 9 -0.000000741 0.000001475 0.000000438 4 8 0.000000322 0.000001039 -0.000000845 5 1 0.000000300 0.000001231 -0.000000769 6 7 -0.000000553 0.000002653 -0.000000307 7 7 0.000000003 0.000001867 -0.000000852 8 7 -0.000000106 0.000001988 -0.000000123 9 7 0.000000253 -0.000000509 0.000000091 10 7 0.000000357 -0.000003395 0.000000977 11 6 -0.000000066 0.000002660 -0.000000721 12 6 -0.000000645 0.000002453 -0.000000643 13 6 -0.000000134 0.000001551 -0.000000395 14 6 -0.000000131 0.000000572 -0.000000173 15 6 -0.000000334 0.000000901 0.000000387 16 6 -0.000000075 0.000000470 0.000000081 17 6 -0.000000427 0.000000039 0.000000430 18 6 -0.000000907 0.000000793 0.000000846 19 6 -0.000000931 0.000000751 0.000000940 20 6 -0.000000647 0.000000760 0.000000564 21 6 -0.000000021 0.000000584 -0.000000479 22 6 0.000000148 -0.000000111 -0.000000210 23 6 0.000000613 -0.000001027 -0.000000613 24 6 0.000000452 -0.000000957 -0.000000206 25 6 0.000000376 -0.000001589 -0.000000016 26 6 0.000000665 -0.000002091 -0.000000128 27 6 0.000000637 -0.000002489 0.000000036 28 6 0.000000379 -0.000002350 0.000000636 29 6 0.000000109 -0.000002098 0.000000664 30 6 0.000000113 -0.000001409 0.000000523 31 6 0.000000407 -0.000003206 0.000000244 32 1 -0.000000096 0.000002630 -0.000000737 33 1 -0.000000701 0.000002416 0.000000116 34 1 0.000000062 0.000000467 -0.000000245 35 1 -0.000000966 0.000000022 0.000001150 36 1 -0.000000241 0.000000375 0.000000184 37 1 0.000000951 -0.000001202 -0.000000743 38 1 0.000000959 -0.000001949 -0.000000517 39 1 0.000000914 -0.000002841 -0.000000151 40 1 -0.000000126 -0.000002130 0.000000970 41 1 -0.000000087 -0.000001236 0.000000599 42 1 -0.000000383 0.000001461 -0.000000106 43 1 0.000000096 0.000001510 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000080 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 49 DE= 2.91D-11 DEPred=-6.13D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00220 0.00482 0.00991 0.01086 Eigenvalues --- 0.01310 0.01540 0.01559 0.01674 0.01798 Eigenvalues --- 0.01854 0.01885 0.01942 0.02027 0.02087 Eigenvalues --- 0.02105 0.02146 0.02150 0.02183 0.02197 Eigenvalues --- 0.02206 0.02221 0.02233 0.02369 0.02419 Eigenvalues --- 0.02496 0.02533 0.02538 0.02584 0.02613 Eigenvalues --- 0.03015 0.03290 0.03550 0.04717 0.05288 Eigenvalues --- 0.05820 0.06298 0.06673 0.06990 0.07411 Eigenvalues --- 0.08399 0.08819 0.09221 0.10214 0.12267 Eigenvalues --- 0.13107 0.14754 0.15742 0.15806 0.15990 Eigenvalues --- 0.15997 0.16002 0.16009 0.16079 0.16236 Eigenvalues --- 0.16428 0.16528 0.17782 0.20516 0.21165 Eigenvalues --- 0.21991 0.22317 0.22858 0.22932 0.23833 Eigenvalues --- 0.23890 0.24313 0.24378 0.24592 0.25005 Eigenvalues --- 0.25237 0.25844 0.26074 0.28215 0.28696 Eigenvalues --- 0.29542 0.29856 0.30737 0.32355 0.32455 Eigenvalues --- 0.33217 0.33470 0.34376 0.34748 0.34933 Eigenvalues --- 0.35015 0.35237 0.35271 0.35366 0.35420 Eigenvalues --- 0.35431 0.35501 0.35563 0.35690 0.35965 Eigenvalues --- 0.36159 0.36274 0.38335 0.40718 0.42139 Eigenvalues --- 0.42546 0.43555 0.45507 0.45830 0.46100 Eigenvalues --- 0.46602 0.47728 0.47947 0.48717 0.50114 Eigenvalues --- 0.50825 0.51361 0.52011 0.53339 0.53676 Eigenvalues --- 0.54492 0.56309 0.56926 0.58609 0.61173 Eigenvalues --- 0.65072 0.67235 1.30166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.20380693D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07732355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.424686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602439 5.320601 7.275773 2 9 0 -1.119154 7.952023 3.828749 3 9 0 3.884847 9.618830 3.853073 4 8 0 3.103384 5.632195 4.900495 5 1 0 3.261733 5.388476 3.966754 6 7 0 5.284406 7.423974 0.958207 7 7 0 4.383144 6.024184 2.473732 8 7 0 4.961337 7.076817 3.091410 9 7 0 2.044142 7.546166 8.476809 10 7 0 -0.357366 9.391240 15.466318 11 6 0 4.599677 6.279285 1.195799 12 6 0 5.489929 7.900243 2.173469 13 6 0 4.931839 7.178752 4.542076 14 6 0 3.527078 6.935605 5.058858 15 6 0 2.413280 8.014044 4.917145 16 6 0 1.054569 7.524846 4.576872 17 6 0 0.110743 8.382439 4.145490 18 6 0 0.345723 9.813695 4.261752 19 6 0 1.634869 10.188164 4.203216 20 6 0 2.660054 9.353694 4.354591 21 6 0 3.056688 7.588236 6.290869 22 6 0 2.273393 6.928349 7.355944 23 6 0 0.972392 5.537721 8.855424 24 6 0 1.307073 6.770680 9.344712 25 6 0 0.949165 7.317503 10.667132 26 6 0 0.335725 6.520330 11.642475 27 6 0 -0.003999 7.049145 12.877416 28 6 0 0.273153 8.393220 13.154202 29 6 0 0.890794 9.198521 12.191464 30 6 0 1.224905 8.659417 10.958128 31 6 0 -0.076114 8.946277 14.435054 32 1 0 4.251041 5.616822 0.416958 33 1 0 5.997842 8.817174 2.434974 34 1 0 0.823169 6.473127 4.691274 35 1 0 -0.477200 10.450427 4.580934 36 1 0 3.682798 8.380625 6.688898 37 1 0 0.394855 4.755540 9.325769 38 1 0 0.127383 5.474660 11.443548 39 1 0 -0.477862 6.429108 13.629922 40 1 0 1.103704 10.238261 12.413258 41 1 0 1.703068 9.273201 10.204134 42 1 0 5.311336 8.158880 4.820313 43 1 0 5.575019 6.403500 4.967609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119905 0.000000 3 F 5.949709 5.274360 0.000000 4 O 2.826990 4.935592 4.195359 0.000000 5 H 3.702360 5.077695 4.277510 0.977930 0.000000 6 N 7.608726 7.037360 3.893124 4.848605 4.157622 7 N 5.593474 5.985643 3.882314 2.771394 1.972512 8 N 5.645829 6.187248 2.863703 2.968453 2.550564 9 N 2.567242 5.636988 5.391017 4.192290 5.145751 10 N 9.353928 11.750944 12.365905 11.736431 12.702754 11 C 6.846065 6.514254 4.327199 4.047517 3.203409 12 C 6.913801 6.813414 2.889793 4.275080 3.806535 13 C 4.691559 6.141767 2.743156 2.421476 2.515022 14 C 3.350700 4.912612 2.963379 1.379664 1.912252 15 C 3.670862 3.696830 2.423447 2.479864 2.918343 16 C 3.527453 2.338213 3.594319 2.807936 3.131756 17 C 4.625871 1.340981 3.982214 4.133978 4.350230 18 C 5.554418 2.408150 3.567967 5.049518 5.307797 19 C 5.756286 3.567240 2.347156 4.837312 5.073422 20 C 5.090943 4.064925 1.349790 3.787362 4.029317 21 C 2.868283 4.861279 3.279026 2.400295 3.206634 22 C 1.743979 4.999839 4.701657 2.897952 3.851575 23 C 1.714467 5.955744 7.082469 4.493497 5.400227 24 C 2.543714 6.140684 6.701863 4.926859 5.886732 25 C 3.989449 7.172451 7.768252 6.382400 7.346032 26 C 4.702340 8.075936 9.103392 7.341867 8.292123 27 C 6.078397 9.161722 10.157026 8.677260 9.634455 28 C 6.764903 9.439134 10.052734 9.151893 10.117771 29 C 6.301486 8.690722 8.869598 8.412637 9.369293 30 C 4.984974 7.538108 7.647062 7.027636 7.982921 31 C 8.198681 10.703746 11.319004 10.583012 11.549220 32 H 7.358408 6.777350 5.287443 4.628116 3.692143 33 H 7.414778 7.303612 2.668035 4.959917 4.646356 34 H 2.935168 2.589151 4.468993 2.439328 2.765501 35 H 6.156474 2.686990 4.499865 6.011494 6.322989 36 H 3.746474 5.605613 3.100948 3.329860 4.066979 37 H 2.445412 6.536586 8.110613 5.261911 6.110535 38 H 4.423785 8.104095 9.429103 7.189780 8.107652 39 H 6.777290 9.939493 11.171139 9.469070 10.413660 40 H 7.129227 9.157609 9.021930 9.036380 9.976018 41 H 4.920211 7.096196 6.724254 6.583797 7.511686 42 H 5.276459 6.509777 2.258734 3.356428 3.550292 43 H 4.720348 6.964688 3.799634 2.590057 2.717219 6 7 8 9 10 6 N 0.000000 7 N 2.251334 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188017 6.619992 6.142707 0.000000 10 N 15.690284 14.234352 13.666876 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819774 15.424145 12 C 1.321338 2.198802 1.341661 7.192421 14.598416 13 C 3.609510 2.431490 1.454543 4.894477 12.337335 14 C 4.487989 2.871657 2.438830 3.775484 11.376919 15 C 4.925925 3.716204 3.271742 3.609208 10.993552 16 C 5.567445 4.213621 4.203590 4.023583 11.138088 17 C 6.151766 5.158444 5.132640 4.816400 11.375322 18 C 6.404278 5.818778 5.492185 5.078683 11.234549 19 C 5.611591 5.280422 4.688495 5.040958 11.465668 20 C 4.706003 4.194318 3.475011 4.543038 11.514196 21 C 5.781609 4.333161 3.758428 2.409430 9.954669 22 C 7.088222 5.394864 5.043147 1.300228 8.874958 23 C 9.193338 7.252301 7.176654 2.307780 7.766709 24 C 9.304807 7.565040 7.249217 1.377644 6.863800 25 C 10.633386 8.977567 8.575957 2.459426 5.388839 26 C 11.809302 10.034621 9.737899 3.740651 4.831591 27 C 13.045125 11.337293 10.973662 4.879268 3.508944 28 C 13.220983 11.686608 11.179078 5.072663 2.596050 29 C 12.191756 10.803113 10.192249 4.226009 3.509945 30 C 10.862978 9.428887 8.851599 2.840320 4.833521 31 C 14.583484 13.095680 12.551855 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576361 16.185390 33 H 2.151938 3.226383 2.129342 7.331506 14.509795 34 H 5.894281 4.218112 4.477549 4.119765 11.225444 35 H 7.448468 6.903251 6.570968 5.474463 10.937450 36 H 6.026703 4.879643 4.034414 2.564789 9.715316 37 H 10.052082 8.029093 8.068973 3.350891 7.730581 38 H 11.846396 9.943394 9.782241 4.094709 5.635357 39 H 13.955855 12.175957 11.877065 5.844904 3.487276 40 H 12.514659 11.283056 10.572271 4.860806 3.489032 41 H 10.086268 8.803297 8.125963 2.466299 5.652424 42 H 3.931498 3.305285 2.069412 4.941653 12.123956 43 H 4.147424 2.789959 2.085685 5.107569 12.423472 11 12 13 14 15 11 C 0.000000 12 C 2.091863 0.000000 13 C 3.480941 2.538172 0.000000 14 C 4.062567 3.620604 1.516422 0.000000 15 C 4.651681 4.123891 2.679837 1.556811 0.000000 16 C 5.054787 5.058625 3.892842 2.587048 1.483643 17 C 5.768402 5.749523 4.984888 3.820853 2.456185 18 C 6.323626 5.872400 5.296600 4.363462 2.818347 19 C 5.754475 4.920970 4.476762 3.858979 2.417109 20 C 4.815817 3.857201 3.150640 2.663622 1.473780 21 C 5.482145 4.792807 2.596564 1.471410 1.575565 22 C 6.616666 6.176466 3.879160 2.616942 2.673208 23 C 8.507466 8.404652 6.080721 4.784811 4.870152 24 C 8.802698 8.378479 6.030817 4.829510 4.730010 25 C 10.203445 9.648857 7.307342 6.184192 5.974208 26 C 11.285940 10.868857 8.483716 7.328111 7.195657 27 C 12.579615 12.061596 9.687992 8.579700 8.374974 28 C 12.891507 12.166934 9.866458 8.845749 8.518981 29 C 11.965885 11.099450 8.883841 7.933780 7.525734 30 C 10.599867 9.794744 7.556417 6.562996 6.190494 31 C 14.291737 13.506350 11.228301 10.243967 9.882142 32 H 1.080276 3.135951 4.463150 4.879604 5.419937 33 H 3.151397 1.080335 2.874139 4.065679 4.433427 34 H 5.149557 5.491325 4.171491 2.767694 2.225735 35 H 7.391363 6.921413 6.321635 5.349452 3.795244 36 H 5.952347 4.887288 2.759247 2.183887 2.210241 37 H 9.278942 9.327612 7.024236 5.724512 5.841905 38 H 11.210049 10.980652 8.580037 7.379469 7.366664 39 H 13.431727 13.001119 10.602630 9.474135 9.315751 40 H 12.398658 11.382380 9.272040 8.418283 7.928042 41 H 9.924917 8.984259 6.846209 5.938454 5.481070 42 H 4.144447 2.665440 1.087237 2.176437 2.903287 43 H 3.897855 3.170914 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751296 2.363670 1.343707 0.000000 20 C 2.443702 2.736064 2.361429 1.330511 0.000000 21 C 2.636339 3.729880 4.052076 3.624844 2.650158 22 C 3.092665 4.135027 4.649210 4.579716 3.878134 23 C 4.718202 5.569411 6.307020 6.611243 6.137374 24 C 4.833717 5.573229 6.001718 6.182364 5.779604 25 C 6.094700 6.660996 6.901015 7.105849 6.849920 26 C 7.172763 7.728056 8.082167 8.395436 8.157433 27 C 8.381282 8.833877 9.055093 9.369155 9.222076 28 C 8.656516 9.010183 9.005481 9.230181 9.168041 29 C 7.798077 8.124787 7.972194 8.083634 8.035604 30 C 6.483571 6.908698 6.851771 6.937864 6.793260 31 C 10.024104 10.306695 10.218925 10.447978 10.453150 32 H 5.582372 6.220342 6.902731 6.486700 5.656890 33 H 5.540198 6.145958 6.023008 4.903247 3.887623 34 H 1.082934 2.109716 3.401741 3.833869 3.432953 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385032 4.368157 3.693213 2.727977 37 H 5.536813 6.330120 7.157627 7.569120 7.140502 38 H 7.225938 7.856024 8.393634 8.769951 8.468450 39 H 9.246983 9.701362 9.994816 10.366143 10.219173 40 H 8.293008 8.531474 8.197673 8.227359 8.255108 41 H 5.928184 6.327411 6.119349 6.070653 5.927855 42 H 4.310606 5.248955 5.263812 4.244433 2.945127 43 H 4.673817 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207907 4.267768 2.792790 29 C 6.488538 5.517927 4.953512 3.764532 2.421822 30 C 5.127003 4.131786 3.772282 2.485396 1.400516 31 C 8.830994 7.726967 6.621925 5.705963 4.230997 32 H 6.309975 7.333533 9.053370 9.471173 10.902329 33 H 5.002860 6.454079 8.788183 8.598601 9.772748 34 H 2.964925 3.067709 4.270527 4.687982 6.036533 35 H 4.858434 5.260368 6.671377 6.278355 6.992248 36 H 1.085505 2.130840 4.485782 3.910158 4.942604 37 H 4.931545 3.482846 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654643 3.406432 40 H 6.951290 6.156308 5.896652 4.634809 3.406415 41 H 4.470462 3.733067 4.038157 2.675449 2.146506 42 H 2.751655 4.143998 6.479122 6.199306 7.343143 43 H 3.081657 4.108569 6.086777 6.124476 7.397195 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455717 1.438208 2.456061 3.723433 32 H 11.923013 13.244619 13.629723 12.757696 11.381175 33 H 11.050482 12.173440 12.159509 11.018914 9.769850 34 H 6.968430 8.247965 8.695425 7.980300 6.649414 35 H 8.122307 8.979101 8.848506 7.833188 6.839113 36 H 6.261112 7.325509 7.309309 6.224345 4.934095 37 H 2.912920 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601362 9.716028 9.741247 8.657708 7.390685 43 H 8.486323 9.700894 9.954349 9.051971 7.739442 31 32 33 34 35 31 C 0.000000 32 H 15.043821 0.000000 33 H 13.450336 4.167248 0.000000 34 H 10.092890 5.545570 6.112503 0.000000 35 H 9.976322 7.940951 7.014188 4.185935 0.000000 36 H 8.628576 6.877407 4.862702 3.975742 5.102272 37 H 6.624868 9.745712 9.765931 4.961059 7.463624 38 H 4.587226 11.773294 11.260067 6.861068 8.498191 39 H 2.673160 14.057196 13.151596 9.032942 9.902282 40 H 2.673733 13.235356 11.204385 8.595579 7.993095 41 H 4.601418 10.754073 8.888920 6.245499 6.144901 42 H 11.049337 5.193825 2.567974 4.796045 6.230220 43 H 11.315190 4.804186 3.524038 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610016 2.252479 0.000000 39 H 8.324502 4.699808 2.461204 0.000000 40 H 6.547583 6.332084 4.958370 4.300148 0.000000 41 H 4.131938 4.784579 4.295095 4.957958 2.484111 42 H 2.488556 7.486898 8.828683 10.682515 8.926411 43 H 3.233010 6.967312 8.513358 10.567578 9.493984 41 42 43 41 H 0.000000 42 H 6.576233 0.000000 43 H 7.116767 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266040 0.0637124 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3954093723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000030 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000914 0.000000058 -0.000000733 2 9 -0.000000422 0.000000165 0.000000354 3 9 -0.000000884 0.000001433 0.000000610 4 8 0.000000229 0.000000805 -0.000000012 5 1 0.000000302 0.000001260 -0.000001299 6 7 -0.000000779 0.000002529 0.000000084 7 7 -0.000000226 0.000002218 -0.000000651 8 7 -0.000000411 0.000001832 -0.000000763 9 7 0.000000164 -0.000000608 -0.000000214 10 7 0.000000342 -0.000003516 0.000000621 11 6 -0.000000100 0.000002272 -0.000001037 12 6 -0.000000141 0.000002641 0.000000190 13 6 0.000000059 0.000001409 -0.000000199 14 6 0.000000077 0.000001054 -0.000000593 15 6 -0.000000346 0.000000756 0.000000104 16 6 -0.000000113 0.000000300 0.000000092 17 6 -0.000000475 0.000000944 0.000000460 18 6 -0.000000732 0.000000028 0.000000957 19 6 -0.000001000 0.000000261 0.000001024 20 6 -0.000000601 0.000001403 0.000000194 21 6 -0.000000179 0.000000313 0.000000134 22 6 0.000000227 -0.000000119 -0.000000404 23 6 0.000000542 -0.000000964 -0.000000273 24 6 0.000000422 -0.000001192 -0.000000229 25 6 0.000000463 -0.000001636 0.000000084 26 6 0.000000593 -0.000001929 0.000000098 27 6 0.000000850 -0.000002713 -0.000000267 28 6 0.000000370 -0.000002503 0.000000431 29 6 0.000000080 -0.000002171 0.000000484 30 6 0.000000172 -0.000001300 0.000000525 31 6 0.000000355 -0.000002863 0.000000875 32 1 -0.000000140 0.000002672 -0.000000915 33 1 -0.000000743 0.000002433 -0.000000092 34 1 0.000000046 0.000000358 -0.000000201 35 1 -0.000000933 0.000000235 0.000001190 36 1 -0.000000211 0.000000490 0.000000036 37 1 0.000000894 -0.000001296 -0.000000780 38 1 0.000000926 -0.000002069 -0.000000513 39 1 0.000000902 -0.000002929 -0.000000123 40 1 -0.000000165 -0.000001947 0.000000935 41 1 -0.000000183 -0.000001155 0.000000640 42 1 -0.000000244 0.000001485 -0.000000156 43 1 0.000000099 0.000001563 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000127 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 50 DE= 5.28D-11 DEPred=-4.42D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00267 0.00401 0.01032 0.01074 Eigenvalues --- 0.01295 0.01554 0.01574 0.01677 0.01800 Eigenvalues --- 0.01854 0.01886 0.01946 0.02021 0.02087 Eigenvalues --- 0.02106 0.02145 0.02149 0.02182 0.02200 Eigenvalues --- 0.02206 0.02223 0.02238 0.02357 0.02413 Eigenvalues --- 0.02495 0.02533 0.02539 0.02586 0.02627 Eigenvalues --- 0.03110 0.03288 0.03580 0.04617 0.05301 Eigenvalues --- 0.05819 0.06301 0.06647 0.06951 0.07408 Eigenvalues --- 0.08406 0.08847 0.09196 0.10296 0.12481 Eigenvalues --- 0.13047 0.14780 0.15757 0.15838 0.15989 Eigenvalues --- 0.15995 0.16002 0.16009 0.16062 0.16217 Eigenvalues --- 0.16350 0.16588 0.17773 0.20636 0.21250 Eigenvalues --- 0.22002 0.22303 0.22853 0.22940 0.23848 Eigenvalues --- 0.23897 0.24285 0.24380 0.24592 0.25004 Eigenvalues --- 0.25245 0.25511 0.26066 0.28415 0.28727 Eigenvalues --- 0.29765 0.30117 0.30740 0.32402 0.32852 Eigenvalues --- 0.33269 0.33683 0.34346 0.34758 0.34944 Eigenvalues --- 0.35017 0.35237 0.35259 0.35360 0.35423 Eigenvalues --- 0.35435 0.35498 0.35569 0.35690 0.35968 Eigenvalues --- 0.36167 0.36357 0.38484 0.40439 0.42112 Eigenvalues --- 0.42534 0.44150 0.45483 0.45783 0.46005 Eigenvalues --- 0.46603 0.47719 0.48166 0.48637 0.50213 Eigenvalues --- 0.51093 0.51306 0.52051 0.53199 0.53671 Eigenvalues --- 0.54444 0.56269 0.56990 0.58618 0.61259 Eigenvalues --- 0.65065 0.67472 1.30176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.83072216D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10585381D-03 Quartic linear search produced a step of -0.78243. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 -0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78753 0.00000 -0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88739 -0.00000 -0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 -0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 0.00000 2.10641 A26 2.03494 -0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 0.00000 -0.00000 0.00000 -0.00000 2.14674 A28 1.94498 -0.00000 0.00000 -0.00000 0.00000 1.94498 A29 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 -0.00000 0.00000 0.00000 2.10609 A31 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A32 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A34 2.11090 0.00000 -0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 0.00000 -0.00000 0.00000 2.07454 A36 2.08034 -0.00000 -0.00000 0.00000 -0.00000 2.08034 A37 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 -0.00000 0.00000 2.06780 A39 2.18358 -0.00000 -0.00000 0.00000 -0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13376 0.00000 0.00000 -0.00000 0.00000 2.13377 A43 2.07660 -0.00000 -0.00000 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-0.00000 -0.00000 -0.01098 D4 3.12607 -0.00000 -0.00000 0.00000 -0.00000 3.12607 D5 -0.88902 -0.00000 -0.00002 -0.00001 -0.00003 -0.88905 D6 1.65908 0.00000 -0.00002 -0.00001 -0.00003 1.65904 D7 2.87907 -0.00000 -0.00002 -0.00001 -0.00003 2.87904 D8 -0.00721 0.00000 0.00000 0.00000 0.00000 -0.00721 D9 3.13420 -0.00000 -0.00000 0.00000 -0.00000 3.13420 D10 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D11 -3.12832 -0.00000 0.00000 -0.00000 0.00000 -3.12832 D12 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D13 3.13401 0.00000 0.00000 0.00000 0.00001 3.13401 D14 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00512 D15 -3.13629 0.00000 0.00000 -0.00000 0.00000 -3.13629 D16 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D17 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D18 -3.13757 0.00000 -0.00000 -0.00000 -0.00001 -3.13757 D19 -0.00267 -0.00000 -0.00001 -0.00000 -0.00001 -0.00267 D20 -0.84185 0.00000 0.00003 0.00001 0.00004 -0.84181 D21 -2.99331 0.00000 0.00003 0.00002 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-2.56167 -0.00000 -0.00000 0.00000 0.00000 -2.56167 D41 2.45405 -0.00000 -0.00000 0.00000 0.00000 2.45405 D42 -0.06516 -0.00000 -0.00001 0.00001 0.00000 -0.06516 D43 0.07370 0.00000 -0.00001 -0.00000 -0.00001 0.07369 D44 2.66504 0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 0.00000 -0.00000 -0.00000 -0.00001 -2.39173 D46 0.19962 0.00000 0.00000 -0.00001 -0.00000 0.19962 D47 -2.88224 -0.00000 -0.00000 0.00000 -0.00000 -2.88224 D48 0.27401 -0.00000 -0.00000 0.00000 0.00000 0.27401 D49 -0.29369 -0.00000 -0.00000 -0.00000 -0.00000 -0.29369 D50 2.86256 0.00000 0.00000 -0.00000 0.00000 2.86256 D51 2.28231 -0.00000 -0.00000 0.00000 -0.00000 2.28231 D52 -0.84463 0.00000 -0.00000 0.00000 0.00000 -0.84463 D53 0.08565 -0.00000 0.00000 0.00000 0.00000 0.08565 D54 3.07840 -0.00000 0.00000 -0.00000 0.00000 3.07840 D55 -2.46149 -0.00000 -0.00000 0.00000 0.00000 -2.46149 D56 0.53125 0.00000 -0.00000 0.00000 0.00000 0.53125 D57 1.25642 0.00000 0.00000 0.00000 0.00000 1.25642 D58 -2.03402 0.00000 0.00000 -0.00000 0.00000 -2.03402 D59 -0.19848 0.00000 0.00000 -0.00000 0.00000 -0.19848 D60 -2.55351 0.00000 0.00000 -0.00000 0.00000 -2.55351 D61 2.32444 0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 -0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 -0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 -0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 -0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 0.00000 -0.00000 0.00000 -2.82713 D68 0.52388 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 0.00000 -0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 -0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 -0.00000 0.00000 -0.00000 -0.27672 D72 2.63960 0.00000 -0.00000 0.00000 -0.00000 2.63959 D73 2.73175 0.00000 0.00000 -0.00001 -0.00000 2.73175 D74 -0.25465 -0.00000 0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13191 0.00000 0.00003 0.00000 0.00003 -0.13188 D76 2.99681 0.00000 0.00003 0.00000 0.00003 2.99684 D77 1.18582 0.00000 0.00002 0.00000 0.00003 1.18585 D78 -1.96864 0.00000 0.00002 0.00000 0.00003 -1.96861 D79 -2.74632 0.00000 0.00002 0.00000 0.00003 -2.74629 D80 0.38241 0.00000 0.00002 0.00000 0.00003 0.38243 D81 0.01056 -0.00000 -0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D83 -3.12600 0.00000 0.00000 -0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 0.00000 0.00759 D85 -3.01287 0.00000 0.00002 -0.00002 0.00001 -3.01286 D86 0.12955 0.00000 0.00002 -0.00002 0.00001 0.12955 D87 0.13706 0.00000 0.00002 -0.00002 0.00001 0.13707 D88 -3.00371 0.00000 0.00003 -0.00002 0.00001 -3.00370 D89 -3.13346 0.00000 0.00000 -0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 -0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 -0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 -0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 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 0.000037 0.000004 NO Predicted change in Energy=-3.511540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320576 7.275792 2 9 0 -1.119152 7.952033 3.828803 3 9 0 3.884856 9.618820 3.853072 4 8 0 3.103391 5.632185 4.900494 5 1 0 3.261705 5.388481 3.966742 6 7 0 5.284401 7.423984 0.958193 7 7 0 4.383078 6.024221 2.473705 8 7 0 4.961325 7.076817 3.091393 9 7 0 2.044156 7.546159 8.476810 10 7 0 -0.357432 9.391267 15.466282 11 6 0 4.599618 6.279326 1.195774 12 6 0 5.489954 7.900229 2.173460 13 6 0 4.931846 7.178737 4.542062 14 6 0 3.527091 6.935593 5.058857 15 6 0 2.413296 8.014037 4.917159 16 6 0 1.054578 7.524846 4.576900 17 6 0 0.110751 8.382444 4.145532 18 6 0 0.345738 9.813698 4.261796 19 6 0 1.634884 10.188160 4.203246 20 6 0 2.660070 9.353688 4.354604 21 6 0 3.056714 7.588221 6.290875 22 6 0 2.273421 6.928335 7.355951 23 6 0 0.972431 5.537702 8.855438 24 6 0 1.307093 6.770670 9.344715 25 6 0 0.949168 7.317502 10.667128 26 6 0 0.335740 6.520327 11.642477 27 6 0 -0.004002 7.049149 12.877410 28 6 0 0.273121 8.393233 13.154182 29 6 0 0.890751 9.198536 12.191437 30 6 0 1.224879 8.659425 10.958109 31 6 0 -0.076164 8.946299 14.435025 32 1 0 4.250946 5.616889 0.416927 33 1 0 5.997912 8.817133 2.434972 34 1 0 0.823175 6.473128 4.691304 35 1 0 -0.477177 10.450434 4.580991 36 1 0 3.682832 8.380606 6.688901 37 1 0 0.394901 4.755518 9.325786 38 1 0 0.127419 5.474651 11.443561 39 1 0 -0.477857 6.429111 13.629921 40 1 0 1.103639 10.238283 12.413221 41 1 0 1.703034 9.273209 10.204111 42 1 0 5.311352 8.158860 4.820302 43 1 0 5.575027 6.403478 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826984 4.935594 4.195360 0.000000 5 H 3.702352 5.077670 4.277500 0.977930 0.000000 6 N 7.608735 7.037381 3.893116 4.848617 4.157636 7 N 5.593462 5.985590 3.882271 2.771389 1.972512 8 N 5.645826 6.187243 2.863690 2.968456 2.550573 9 N 2.567242 5.636951 5.391017 4.192291 5.145747 10 N 9.353927 11.750852 12.365898 11.736433 12.702750 11 C 6.846064 6.514225 4.327163 4.047523 3.203417 12 C 6.913810 6.813452 2.889808 4.275093 3.806551 13 C 4.691551 6.141767 2.743156 2.421476 2.515031 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918327 16 C 3.527468 2.338213 3.594319 2.807937 3.131734 17 C 4.625889 1.340982 3.982215 4.133980 4.350206 18 C 5.554435 2.408149 3.567967 5.049519 5.307774 19 C 5.756298 3.567238 2.347157 4.837311 5.073401 20 C 5.090953 4.064926 1.349790 3.787362 4.029301 21 C 2.868282 4.861278 3.279030 2.400295 3.206630 22 C 1.743979 4.999829 4.701659 2.897952 3.851570 23 C 1.714468 5.955735 7.082472 4.493495 5.400221 24 C 2.543713 6.140649 6.701863 4.926859 5.886727 25 C 3.989449 7.172396 7.768250 6.382401 7.346028 26 C 4.702340 8.075890 9.103391 7.341868 8.292120 27 C 6.078397 9.161662 10.157023 8.677261 9.634452 28 C 6.764903 9.439056 10.052728 9.151894 10.117767 29 C 6.301485 8.690635 8.869591 8.412638 9.369288 30 C 4.984974 7.538030 7.647057 7.027637 7.982916 31 C 8.198681 10.703660 11.318997 10.583015 11.549215 32 H 7.358406 6.777297 5.287397 4.628119 3.692148 33 H 7.414794 7.303682 2.668092 4.959934 4.646375 34 H 2.935181 2.589151 4.468994 2.439330 2.765479 35 H 6.156493 2.686991 4.499865 6.011495 6.322967 36 H 3.746471 5.605612 3.100954 3.329860 4.066978 37 H 2.445412 6.536581 8.110617 5.261908 6.110529 38 H 4.423785 8.104067 9.429104 7.189781 8.107650 39 H 6.777289 9.939440 11.171136 9.469072 10.413657 40 H 7.129226 9.157509 9.021921 9.036382 9.976013 41 H 4.920210 7.096111 6.724247 6.583799 7.511680 42 H 5.276451 6.509780 2.258740 3.356428 3.550298 43 H 4.720336 6.964687 3.799635 2.590054 2.717233 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619979 6.142709 0.000000 10 N 15.690287 14.234342 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192434 14.598432 13 C 3.609509 2.431492 1.454543 4.894487 12.337355 14 C 4.487996 2.871641 2.438829 3.775485 11.376922 15 C 4.925933 3.716164 3.271736 3.609195 10.993530 16 C 5.567460 4.213575 4.203586 4.023557 11.138040 17 C 6.151783 5.158391 5.132635 4.816368 11.375250 18 C 6.404289 5.818722 5.492177 5.078651 11.234473 19 C 5.611596 5.280367 4.688484 5.040935 11.465616 20 C 4.706005 4.194269 3.474999 4.543027 11.514170 21 C 5.781614 4.333143 3.758426 2.409430 9.954670 22 C 7.088228 5.394850 5.043147 1.300228 8.874958 23 C 9.193346 7.252291 7.176654 2.307780 7.766709 24 C 9.304814 7.565028 7.249219 1.377644 6.863800 25 C 10.633391 8.977555 8.575961 2.459426 5.388839 26 C 11.809309 10.034613 9.737903 3.740650 4.831591 27 C 13.045131 11.337285 10.973667 4.879267 3.508944 28 C 13.220987 11.686597 11.179084 5.072663 2.596050 29 C 12.191758 10.803099 10.192255 4.226009 3.509945 30 C 10.862981 9.428873 8.851604 2.840321 4.833520 31 C 14.583487 13.095669 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226383 2.129342 7.331533 14.509826 34 H 5.894301 4.218076 4.477549 4.119739 11.225396 35 H 7.448480 6.903195 6.570959 5.474426 10.937354 36 H 6.026704 4.879629 4.034411 2.564796 9.715327 37 H 10.052091 8.029083 8.068973 3.350892 7.730580 38 H 11.846405 9.943389 9.782244 4.094708 5.635357 39 H 13.955862 12.175951 11.877070 5.844903 3.487276 40 H 12.514660 11.283041 10.572279 4.860806 3.489032 41 H 10.086269 8.803280 8.125968 2.466300 5.652424 42 H 3.931495 3.305284 2.069411 4.941662 12.123977 43 H 4.147418 2.789980 2.085687 5.107589 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620617 1.516422 0.000000 15 C 4.651659 4.123913 2.679836 1.556810 0.000000 16 C 5.054764 5.058655 3.892841 2.587048 1.483643 17 C 5.768371 5.749558 4.984888 3.820853 2.456185 18 C 6.323589 5.872433 5.296599 4.363462 2.818347 19 C 5.754435 4.920998 4.476760 3.858978 2.417108 20 C 4.815782 3.857224 3.150638 2.663621 1.473781 21 C 5.482137 4.792819 2.596564 1.471410 1.575565 22 C 6.616660 6.176477 3.879162 2.616942 2.673205 23 C 8.507464 8.404663 6.080722 4.784811 4.870151 24 C 8.802692 8.378492 6.030824 4.829511 4.730000 25 C 10.203438 9.648871 7.307354 6.184194 5.974193 26 C 11.285936 10.868870 8.483726 7.328112 7.195646 27 C 12.579609 12.061610 9.688004 8.579702 8.374959 28 C 12.891497 12.166949 9.866475 8.845751 8.518960 29 C 11.965872 11.099465 8.883861 7.933782 7.525710 30 C 10.599855 9.794759 7.556435 6.562999 6.190472 31 C 14.291727 13.506365 11.228320 10.243970 9.882120 32 H 1.080276 3.135951 4.463152 4.879596 5.419904 33 H 3.151397 1.080335 2.874137 4.065701 4.433474 34 H 5.149545 5.491355 4.171491 2.767694 2.225735 35 H 7.391325 6.921445 6.321634 5.349451 3.795244 36 H 5.952338 4.887296 2.759248 2.183887 2.210241 37 H 9.278941 9.327622 7.024235 5.724511 5.841906 38 H 11.210050 10.980664 8.580042 7.379469 7.366658 39 H 13.431724 13.001132 10.602642 9.474137 9.315738 40 H 12.398642 11.382397 9.272062 8.418287 7.928015 41 H 9.924902 8.984275 6.846229 5.938458 5.481045 42 H 4.144445 2.665439 1.087237 2.176437 2.903288 43 H 3.897866 3.170899 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636338 3.729878 4.052074 3.624842 2.650159 22 C 3.092657 4.135018 4.649203 4.579710 3.878133 23 C 4.718196 5.569404 6.307015 6.611241 6.137375 24 C 4.833695 5.573200 6.001691 6.182345 5.779596 25 C 6.094668 6.660951 6.900971 7.105819 6.849905 26 C 7.172738 7.728020 8.082131 8.395412 8.157422 27 C 8.381250 8.833830 9.055046 9.369123 9.222060 28 C 8.656473 9.010120 9.005416 9.230136 9.168018 29 C 7.798029 8.124716 7.972118 8.083582 8.035578 30 C 6.483525 6.908633 6.851704 6.937818 6.793236 31 C 10.024058 10.306626 10.218854 10.447928 10.453125 32 H 5.582333 6.220290 6.902672 6.486641 5.656841 33 H 5.540254 6.146026 6.023081 4.903317 3.887682 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368156 3.693213 2.727980 37 H 5.536810 6.330116 7.157626 7.569121 7.140505 38 H 7.225922 7.856002 8.393614 8.769937 8.468445 39 H 9.246955 9.701320 9.994774 10.366115 10.219160 40 H 8.292953 8.531392 8.197586 8.227297 8.255076 41 H 5.928134 6.327339 6.119272 6.070599 5.927827 42 H 4.310608 5.248958 5.263814 4.244435 2.945129 43 H 4.673816 5.869445 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309961 7.333522 9.053363 9.471161 10.902314 33 H 5.002885 6.454102 8.788203 8.598625 9.772774 34 H 2.964922 3.067699 4.270517 4.687958 6.036499 35 H 4.858431 5.260359 6.671371 6.278323 6.992195 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406432 40 H 6.951291 6.156308 5.896652 4.634809 3.406415 41 H 4.470464 3.733068 4.038157 2.675450 2.146507 42 H 2.751655 4.143999 6.479122 6.199313 7.343154 43 H 3.081660 4.108576 6.086781 6.124493 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757672 11.381152 33 H 11.050505 12.173465 12.159539 11.018946 9.769882 34 H 6.968402 8.247931 8.695382 7.980252 6.649370 35 H 8.122263 8.979042 8.848424 7.833094 6.839031 36 H 6.261116 7.325514 7.309318 6.224358 4.934107 37 H 2.912921 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716040 9.741265 8.657729 7.390704 43 H 8.486345 9.700921 9.954385 9.052011 7.739479 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092844 5.545544 6.112553 0.000000 35 H 9.976232 7.940890 7.014261 4.185935 0.000000 36 H 8.628585 6.877394 4.862722 3.975740 5.102269 37 H 6.624867 9.745707 9.765950 4.961051 7.463623 38 H 4.587226 11.773290 11.260087 6.861050 8.498165 39 H 2.673160 14.057186 13.151620 9.032912 9.902230 40 H 2.673733 13.235327 11.204420 8.595526 7.992985 41 H 4.601418 10.754046 8.888955 6.245451 6.144807 42 H 11.049356 5.193823 2.567974 4.796047 6.230221 43 H 11.315229 4.804201 3.524012 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252481 0.000000 39 H 8.324507 4.699808 2.461204 0.000000 40 H 6.547598 6.332083 4.958371 4.300149 0.000000 41 H 4.131954 4.784579 4.295095 4.957958 2.484111 42 H 2.488556 7.486896 8.828686 10.682525 8.926436 43 H 3.233015 6.967313 8.513371 10.567602 9.494030 41 42 43 41 H 0.000000 42 H 6.576255 0.000000 43 H 7.116808 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968707989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000529 -0.000000227 -0.000000803 2 9 -0.000000450 0.000000140 0.000000408 3 9 -0.000000955 0.000001398 0.000000605 4 8 0.000000161 0.000000891 -0.000000698 5 1 0.000000375 0.000001207 -0.000000825 6 7 -0.000000533 0.000002820 -0.000000653 7 7 0.000000311 0.000002096 -0.000000673 8 7 -0.000000417 0.000001734 -0.000000596 9 7 0.000000170 -0.000000613 0.000000065 10 7 0.000000344 -0.000003441 0.000000781 11 6 -0.000000298 0.000002305 -0.000000403 12 6 -0.000000618 0.000002470 0.000000176 13 6 -0.000000129 0.000001476 -0.000000413 14 6 0.000000165 0.000001151 -0.000000467 15 6 -0.000000367 0.000000596 0.000000083 16 6 -0.000000193 0.000000500 0.000000114 17 6 -0.000000383 0.000000523 0.000000432 18 6 -0.000000866 0.000000223 0.000000913 19 6 -0.000000879 0.000000816 0.000000883 20 6 -0.000000451 0.000000994 0.000000433 21 6 -0.000000107 0.000000381 0.000000026 22 6 0.000000278 -0.000000110 -0.000000207 23 6 0.000000771 -0.000000925 -0.000000458 24 6 0.000000415 -0.000000969 -0.000000229 25 6 0.000000431 -0.000001553 0.000000049 26 6 0.000000689 -0.000001961 -0.000000250 27 6 0.000000713 -0.000002558 0.000000001 28 6 0.000000387 -0.000002548 0.000000369 29 6 0.000000108 -0.000002017 0.000000614 30 6 0.000000161 -0.000001640 0.000000420 31 6 0.000000338 -0.000002974 0.000000814 32 1 -0.000000080 0.000002662 -0.000000910 33 1 -0.000000748 0.000002509 -0.000000005 34 1 0.000000071 0.000000386 -0.000000255 35 1 -0.000000930 0.000000147 0.000001207 36 1 -0.000000277 0.000000524 0.000000086 37 1 0.000000940 -0.000001251 -0.000000776 38 1 0.000000932 -0.000001998 -0.000000497 39 1 0.000000894 -0.000002879 -0.000000127 40 1 -0.000000146 -0.000002040 0.000000968 41 1 -0.000000132 -0.000001179 0.000000608 42 1 -0.000000281 0.000001428 -0.000000129 43 1 0.000000057 0.000001505 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000061 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 51 DE= -5.87D-11 DEPred=-3.51D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00220 0.00501 0.01018 0.01064 Eigenvalues --- 0.01313 0.01541 0.01568 0.01675 0.01799 Eigenvalues --- 0.01862 0.01884 0.01945 0.02027 0.02087 Eigenvalues --- 0.02106 0.02146 0.02150 0.02183 0.02199 Eigenvalues --- 0.02206 0.02222 0.02235 0.02377 0.02429 Eigenvalues --- 0.02494 0.02521 0.02542 0.02585 0.02618 Eigenvalues --- 0.03016 0.03290 0.03572 0.04746 0.05296 Eigenvalues --- 0.05831 0.06325 0.06680 0.07001 0.07472 Eigenvalues --- 0.08396 0.08923 0.09232 0.10334 0.12202 Eigenvalues --- 0.13120 0.14836 0.15777 0.15823 0.15991 Eigenvalues --- 0.15995 0.16002 0.16009 0.16079 0.16229 Eigenvalues --- 0.16414 0.16658 0.17777 0.20550 0.21231 Eigenvalues --- 0.21991 0.22313 0.22862 0.22961 0.23836 Eigenvalues --- 0.23898 0.24348 0.24379 0.24612 0.25003 Eigenvalues --- 0.25247 0.25836 0.26096 0.28354 0.28769 Eigenvalues --- 0.29684 0.29865 0.30762 0.32429 0.32546 Eigenvalues --- 0.33210 0.33487 0.34397 0.34764 0.34932 Eigenvalues --- 0.35015 0.35239 0.35274 0.35383 0.35425 Eigenvalues --- 0.35433 0.35504 0.35571 0.35692 0.35967 Eigenvalues --- 0.36175 0.36313 0.38381 0.40505 0.42086 Eigenvalues --- 0.42535 0.43659 0.45498 0.45836 0.46242 Eigenvalues --- 0.46605 0.47728 0.48087 0.48890 0.50072 Eigenvalues --- 0.51019 0.51330 0.52042 0.53314 0.53706 Eigenvalues --- 0.54549 0.56237 0.56927 0.58626 0.61085 Eigenvalues --- 0.65040 0.67312 1.30151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.05134374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45535 0.54465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 0.00000 2.45707 R14 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 0.00000 -0.00000 2.80368 R24 2.78504 0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 -0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 0.00000 2.53924 R30 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 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3.07840 0.00000 -0.00000 0.00000 0.00000 3.07840 D55 -2.46149 -0.00000 -0.00000 0.00000 -0.00000 -2.46149 D56 0.53125 0.00000 -0.00000 0.00000 0.00000 0.53125 D57 1.25642 -0.00000 -0.00000 0.00000 0.00000 1.25643 D58 -2.03402 -0.00000 -0.00000 0.00000 0.00000 -2.03401 D59 -0.19848 0.00000 -0.00000 0.00000 0.00000 -0.19847 D60 -2.55351 0.00000 -0.00000 0.00000 0.00000 -2.55351 D61 2.32444 0.00000 -0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 -0.00000 0.00000 0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 -0.00000 -0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 -0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 -0.00000 0.00000 2.91968 D67 -2.82713 0.00000 -0.00000 0.00000 0.00000 -2.82713 D68 0.52388 0.00000 -0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 -0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 -0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00000 -0.00000 -0.27672 D72 2.63959 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.899143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602471 5.320588 7.275782 2 9 0 -1.119152 7.952044 3.828784 3 9 0 3.884859 9.618826 3.853073 4 8 0 3.103386 5.632191 4.900496 5 1 0 3.261715 5.388479 3.966749 6 7 0 5.284393 7.423973 0.958197 7 7 0 4.383107 6.024195 2.473718 8 7 0 4.961329 7.076811 3.091399 9 7 0 2.044153 7.546162 8.476810 10 7 0 -0.357419 9.391255 15.466291 11 6 0 4.599640 6.279298 1.195785 12 6 0 5.489935 7.900230 2.173460 13 6 0 4.931844 7.178739 4.542067 14 6 0 3.527086 6.935599 5.058857 15 6 0 2.413292 8.014043 4.917152 16 6 0 1.054576 7.524853 4.576888 17 6 0 0.110750 8.382453 4.145518 18 6 0 0.345739 9.813707 4.261786 19 6 0 1.634886 10.188168 4.203239 20 6 0 2.660070 9.353694 4.354600 21 6 0 3.056706 7.588229 6.290873 22 6 0 2.273412 6.928342 7.355948 23 6 0 0.972418 5.537709 8.855432 24 6 0 1.307088 6.770674 9.344714 25 6 0 0.949169 7.317501 10.667130 26 6 0 0.335749 6.520322 11.642480 27 6 0 -0.003989 7.049140 12.877416 28 6 0 0.273130 8.393225 13.154188 29 6 0 0.890752 9.198533 12.191442 30 6 0 1.224877 8.659425 10.958112 31 6 0 -0.076153 8.946289 14.435034 32 1 0 4.250984 5.616848 0.416942 33 1 0 5.997871 8.817149 2.434966 34 1 0 0.823171 6.473135 4.691289 35 1 0 -0.477176 10.450443 4.580981 36 1 0 3.682820 8.380616 6.688899 37 1 0 0.394884 4.755527 9.325777 38 1 0 0.127432 5.474645 11.443563 39 1 0 -0.477837 6.429099 13.629928 40 1 0 1.103636 10.238280 12.413226 41 1 0 1.703025 9.273213 10.204113 42 1 0 5.311350 8.158864 4.820303 43 1 0 5.575023 6.403483 4.967591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826981 4.935596 4.195360 0.000000 5 H 3.702351 5.077686 4.277507 0.977930 0.000000 6 N 7.608723 7.037366 3.893120 4.848608 4.157626 7 N 5.593462 5.985621 3.882298 2.771391 1.972510 8 N 5.645822 6.187246 2.863699 2.968453 2.550566 9 N 2.567241 5.636965 5.391018 4.192288 5.145746 10 N 9.353926 11.750878 12.365903 11.736429 12.702749 11 C 6.846058 6.514241 4.327186 4.047519 3.203411 12 C 6.913799 6.813429 2.889799 4.275084 3.806540 13 C 4.691551 6.141769 2.743157 2.421475 2.515026 14 C 3.350696 4.912613 2.963380 1.379664 1.912251 15 C 3.670867 3.696830 2.423448 2.479864 2.918334 16 C 3.527464 2.338214 3.594319 2.807938 3.131746 17 C 4.625884 1.340982 3.982215 4.133981 4.350220 18 C 5.554427 2.408149 3.567968 5.049519 5.307787 19 C 5.756292 3.567238 2.347157 4.837311 5.073412 20 C 5.090949 4.064925 1.349790 3.787362 4.029309 21 C 2.868282 4.861278 3.279028 2.400294 3.206631 22 C 1.743978 4.999834 4.701658 2.897949 3.851570 23 C 1.714468 5.955742 7.082472 4.493491 5.400219 24 C 2.543713 6.140664 6.701865 4.926855 5.886725 25 C 3.989449 7.172417 7.768252 6.382396 7.346026 26 C 4.702340 8.075915 9.103393 7.341862 8.292117 27 C 6.078397 9.161690 10.157026 8.677256 9.634449 28 C 6.764902 9.439081 10.052732 9.151890 10.117766 29 C 6.301485 8.690655 8.869595 8.412635 9.369288 30 C 4.984973 7.538048 7.647060 7.027635 7.982916 31 C 8.198680 10.703686 11.319002 10.583010 11.549214 32 H 7.358401 6.777327 5.287425 4.628117 3.692145 33 H 7.414781 7.303639 2.668058 4.959923 4.646363 34 H 2.935180 2.589151 4.468994 2.439330 2.765490 35 H 6.156484 2.686993 4.499865 6.011494 6.322979 36 H 3.746472 5.605610 3.100950 3.329860 4.066979 37 H 2.445412 6.536586 8.110616 5.261904 6.110526 38 H 4.423785 8.104094 9.429106 7.189774 8.107645 39 H 6.777289 9.939470 11.171139 9.469065 10.413653 40 H 7.129226 9.157527 9.021926 9.036380 9.976014 41 H 4.920210 7.096124 6.724251 6.583798 7.511683 42 H 5.276454 6.509780 2.258738 3.356429 3.550295 43 H 4.720336 6.964689 3.799636 2.590055 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619985 6.142708 0.000000 10 N 15.690286 14.234347 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819769 15.424139 12 C 1.321338 2.198802 1.341661 7.192426 14.598427 13 C 3.609509 2.431491 1.454543 4.894483 12.337351 14 C 4.487990 2.871650 2.438828 3.775484 11.376921 15 C 4.925925 3.716186 3.271738 3.609202 10.993538 16 C 5.567447 4.213600 4.203587 4.023569 11.138056 17 C 6.151771 5.158423 5.132638 4.816380 11.375270 18 C 6.404283 5.818756 5.492183 5.078661 11.234493 19 C 5.611593 5.280400 4.688491 5.040942 11.465631 20 C 4.706002 4.194298 3.475006 4.543032 11.514180 21 C 5.781610 4.333153 3.758427 2.409430 9.954670 22 C 7.088221 5.394855 5.043146 1.300228 8.874958 23 C 9.193337 7.252292 7.176650 2.307781 7.766708 24 C 9.304807 7.565032 7.249217 1.377644 6.863800 25 C 10.633386 8.977559 8.575958 2.459426 5.388838 26 C 11.809301 10.034613 9.737898 3.740650 4.831591 27 C 13.045124 11.337286 10.973663 4.879267 3.508944 28 C 13.220984 11.686602 11.179082 5.072663 2.596050 29 C 12.191758 10.803107 10.192256 4.226009 3.509944 30 C 10.862980 9.428881 8.851605 2.840322 4.833520 31 C 14.583485 13.095675 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576352 16.185377 33 H 2.151938 3.226384 2.129343 7.331519 14.509816 34 H 5.894283 4.218093 4.477546 4.119752 11.225413 35 H 7.448474 6.903229 6.570965 5.474434 10.937376 36 H 6.026703 4.879638 4.034414 2.564794 9.715325 37 H 10.052080 8.029082 8.068968 3.350892 7.730579 38 H 11.846394 9.943385 9.782236 4.094707 5.635358 39 H 13.955854 12.175949 11.877064 5.844903 3.487277 40 H 12.514662 11.283052 10.572282 4.860807 3.489032 41 H 10.086271 8.803292 8.125972 2.466302 5.652423 42 H 3.931495 3.305284 2.069411 4.941662 12.123976 43 H 4.147422 2.789969 2.085687 5.107580 12.423500 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620608 1.516421 0.000000 15 C 4.651670 4.123898 2.679837 1.556810 0.000000 16 C 5.054775 5.058635 3.892842 2.587049 1.483643 17 C 5.768389 5.749537 4.984889 3.820854 2.456185 18 C 6.323613 5.872415 5.296600 4.363461 2.818346 19 C 5.754460 4.920982 4.476762 3.858977 2.417107 20 C 4.815802 3.857209 3.150640 2.663621 1.473781 21 C 5.482141 4.792811 2.596565 1.471410 1.575565 22 C 6.616661 6.176469 3.879161 2.616941 2.673207 23 C 8.507460 8.404654 6.080719 4.784810 4.870153 24 C 8.802692 8.378483 6.030820 4.829510 4.730006 25 C 10.203440 9.648863 7.307350 6.184192 5.974200 26 C 11.285934 10.868860 8.483719 7.328109 7.195653 27 C 12.579609 12.061601 9.687997 8.579700 8.374967 28 C 12.891500 12.166942 9.866470 8.845750 8.518969 29 C 11.965879 11.099461 8.883858 7.933782 7.525718 30 C 10.599861 9.794754 7.556433 6.562999 6.190480 31 C 14.291731 13.506359 11.228315 10.243969 9.882129 32 H 1.080276 3.135951 4.463152 4.879600 5.419921 33 H 3.151397 1.080335 2.874139 4.065687 4.433445 34 H 5.149547 5.491334 4.171491 2.767695 2.225735 35 H 7.391350 6.921428 6.321634 5.349449 3.795242 36 H 5.952344 4.887292 2.759249 2.183887 2.210240 37 H 9.278934 9.327612 7.024233 5.724510 5.841906 38 H 11.210043 10.980652 8.580033 7.379466 7.366664 39 H 13.431721 13.001122 10.602633 9.474134 9.315746 40 H 12.398652 11.382394 9.272061 8.418287 7.928023 41 H 9.924912 8.984272 6.846230 5.938459 5.481052 42 H 4.144446 2.665438 1.087237 2.176438 2.903290 43 H 3.897861 3.170908 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650158 22 C 3.092662 4.135021 4.649203 4.579710 3.878134 23 C 4.718201 5.569410 6.307017 6.611242 6.137376 24 C 4.833705 5.573212 6.001699 6.182352 5.779601 25 C 6.094682 6.660968 6.900986 7.105830 6.849912 26 C 7.172753 7.728040 8.082149 8.395425 8.157430 27 C 8.381266 8.833851 9.055066 9.369138 9.222070 28 C 8.656489 9.010140 9.005435 9.230151 9.168028 29 C 7.798043 8.124733 7.972134 8.083594 8.035587 30 C 6.483538 6.908649 6.851717 6.937829 6.793244 31 C 10.024074 10.306647 10.218873 10.447944 10.453135 32 H 5.582352 6.220320 6.902708 6.486677 5.656869 33 H 5.540219 6.145985 6.023039 4.903277 3.887646 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368150 3.693208 2.727976 37 H 5.536814 6.330119 7.157626 7.569121 7.140505 38 H 7.225938 7.856023 8.393631 8.769949 8.468452 39 H 9.246972 9.701343 9.994795 10.366130 10.219169 40 H 8.292966 8.531407 8.197600 8.227309 8.255086 41 H 5.928145 6.327350 6.119281 6.070607 5.927834 42 H 4.310609 5.248958 5.263814 4.244435 2.945129 43 H 4.673817 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309969 7.333526 9.053361 9.471163 10.902318 33 H 5.002871 6.454088 8.788190 8.598612 9.772761 34 H 2.964925 3.067706 4.270525 4.687971 6.036515 35 H 4.858427 5.260358 6.671372 6.278332 6.992209 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733069 4.038157 2.675450 2.146507 42 H 2.751658 4.144001 6.479124 6.199313 7.343153 43 H 3.081659 4.108571 6.086775 6.124483 7.397209 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923004 13.244608 13.629711 12.757683 11.381162 33 H 11.050492 12.173452 12.159527 11.018936 9.769871 34 H 6.968419 8.247948 8.695399 7.980267 6.649384 35 H 8.122282 8.979064 8.848445 7.833110 6.839044 36 H 6.261114 7.325512 7.309317 6.224357 4.934106 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716037 9.741264 8.657730 7.390705 43 H 8.486329 9.700905 9.954372 9.052001 7.739469 31 32 33 34 35 31 C 0.000000 32 H 15.043808 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092861 5.545553 6.112521 0.000000 35 H 9.976254 7.940929 7.014219 4.185935 0.000000 36 H 8.628584 6.877402 4.862712 3.975742 5.102261 37 H 6.624867 9.745702 9.765937 4.961057 7.463621 38 H 4.587227 11.773286 11.260072 6.861068 8.498185 39 H 2.673161 14.057186 13.151606 9.032930 9.902254 40 H 2.673733 13.235341 11.204411 8.595539 7.992999 41 H 4.601417 10.754060 8.888945 6.245463 6.144815 42 H 11.049356 5.193824 2.567973 4.796048 6.230220 43 H 11.315216 4.804194 3.524028 4.760388 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610014 2.252483 0.000000 39 H 8.324504 4.699808 2.461203 0.000000 40 H 6.547597 6.332081 4.958371 4.300149 0.000000 41 H 4.131954 4.784578 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828682 10.682522 8.926439 43 H 3.233015 6.967308 8.513354 10.567585 9.494022 41 42 43 41 H 0.000000 42 H 6.576260 0.000000 43 H 7.116802 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964326165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2147 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2347 1525. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000581 -0.000000349 -0.000000648 2 9 -0.000000286 0.000000198 0.000000463 3 9 -0.000000658 0.000001429 0.000000391 4 8 0.000000337 0.000000888 -0.000000897 5 1 0.000000248 0.000001250 -0.000000721 6 7 -0.000000378 0.000002623 -0.000000255 7 7 -0.000000349 0.000002004 -0.000000715 8 7 -0.000000018 0.000002025 -0.000000229 9 7 0.000000115 -0.000000458 0.000000006 10 7 0.000000339 -0.000003418 0.000000850 11 6 -0.000000185 0.000002727 -0.000000823 12 6 -0.000000515 0.000002283 -0.000000517 13 6 -0.000000115 0.000001506 -0.000000399 14 6 -0.000000038 0.000000833 -0.000000251 15 6 -0.000000174 0.000000692 0.000000135 16 6 -0.000000252 0.000000483 0.000000060 17 6 -0.000000606 0.000000325 0.000000466 18 6 -0.000000673 0.000000556 0.000000881 19 6 -0.000001010 0.000000701 0.000000885 20 6 -0.000000856 0.000001040 0.000000670 21 6 -0.000000075 0.000000495 -0.000000140 22 6 0.000000190 -0.000000168 -0.000000180 23 6 0.000000743 -0.000000937 -0.000000641 24 6 0.000000417 -0.000001009 -0.000000174 25 6 0.000000406 -0.000001511 0.000000003 26 6 0.000000736 -0.000002036 -0.000000213 27 6 0.000000630 -0.000002508 0.000000049 28 6 0.000000367 -0.000002535 0.000000414 29 6 0.000000107 -0.000001996 0.000000641 30 6 0.000000109 -0.000001592 0.000000424 31 6 0.000000345 -0.000003025 0.000000693 32 1 -0.000000152 0.000002673 -0.000000777 33 1 -0.000000676 0.000002358 0.000000098 34 1 0.000000076 0.000000345 -0.000000232 35 1 -0.000000932 0.000000038 0.000001165 36 1 -0.000000188 0.000000451 0.000000146 37 1 0.000000967 -0.000001221 -0.000000761 38 1 0.000000964 -0.000001974 -0.000000498 39 1 0.000000921 -0.000002846 -0.000000127 40 1 -0.000000153 -0.000002092 0.000000981 41 1 -0.000000092 -0.000001209 0.000000591 42 1 -0.000000335 0.000001504 -0.000000097 43 1 0.000000122 0.000001457 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000080 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 52 DE= 1.36D-11 DEPred=-2.90D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00347 0.00383 0.01000 0.01076 Eigenvalues --- 0.01296 0.01543 0.01584 0.01685 0.01798 Eigenvalues --- 0.01856 0.01885 0.01954 0.02020 0.02087 Eigenvalues --- 0.02106 0.02145 0.02150 0.02183 0.02200 Eigenvalues --- 0.02206 0.02222 0.02234 0.02342 0.02409 Eigenvalues --- 0.02486 0.02515 0.02539 0.02586 0.02631 Eigenvalues --- 0.03140 0.03296 0.03575 0.04604 0.05281 Eigenvalues --- 0.05818 0.06318 0.06632 0.06960 0.07356 Eigenvalues --- 0.08404 0.08780 0.09192 0.10278 0.12610 Eigenvalues --- 0.13058 0.14772 0.15729 0.15821 0.15990 Eigenvalues --- 0.15995 0.16002 0.16008 0.16052 0.16240 Eigenvalues --- 0.16334 0.16539 0.17782 0.20551 0.21220 Eigenvalues --- 0.22004 0.22304 0.22821 0.22963 0.23852 Eigenvalues --- 0.23895 0.24243 0.24390 0.24606 0.25006 Eigenvalues --- 0.25267 0.25472 0.26067 0.28378 0.28745 Eigenvalues --- 0.29748 0.30019 0.30669 0.32409 0.32849 Eigenvalues --- 0.33190 0.33585 0.34345 0.34784 0.34960 Eigenvalues --- 0.35020 0.35240 0.35254 0.35360 0.35419 Eigenvalues --- 0.35433 0.35500 0.35568 0.35689 0.35967 Eigenvalues --- 0.36178 0.36356 0.38345 0.40244 0.42054 Eigenvalues --- 0.42529 0.44140 0.45547 0.45785 0.46029 Eigenvalues --- 0.46618 0.47724 0.48011 0.48609 0.50085 Eigenvalues --- 0.50926 0.51295 0.52223 0.53171 0.53672 Eigenvalues --- 0.54490 0.56186 0.56962 0.58624 0.61052 Eigenvalues --- 0.65028 0.67277 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.31860106D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05238218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.793413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602523 5.320559 7.275803 2 9 0 -1.119148 7.952040 3.828841 3 9 0 3.884867 9.618815 3.853082 4 8 0 3.103397 5.632177 4.900493 5 1 0 3.261693 5.388480 3.966736 6 7 0 5.284386 7.424000 0.958183 7 7 0 4.383034 6.024244 2.473685 8 7 0 4.961315 7.076818 3.091381 9 7 0 2.044170 7.546150 8.476812 10 7 0 -0.357486 9.391294 15.466251 11 6 0 4.599572 6.279358 1.195756 12 6 0 5.489960 7.900225 2.173454 13 6 0 4.931853 7.178722 4.542051 14 6 0 3.527101 6.935583 5.058857 15 6 0 2.413309 8.014029 4.917167 16 6 0 1.054587 7.524843 4.576917 17 6 0 0.110759 8.382446 4.145561 18 6 0 0.345752 9.813699 4.261830 19 6 0 1.634899 10.188160 4.203270 20 6 0 2.660082 9.353682 4.354618 21 6 0 3.056735 7.588209 6.290880 22 6 0 2.273444 6.928322 7.355957 23 6 0 0.972460 5.537688 8.855447 24 6 0 1.307109 6.770662 9.344719 25 6 0 0.949172 7.317499 10.667126 26 6 0 0.335751 6.520325 11.642479 27 6 0 -0.004005 7.049154 12.877405 28 6 0 0.273097 8.393245 13.154165 29 6 0 0.890721 9.198547 12.191416 30 6 0 1.224863 8.659429 10.958095 31 6 0 -0.076204 8.946319 14.435001 32 1 0 4.250875 5.616941 0.416903 33 1 0 5.997944 8.817113 2.434973 34 1 0 0.823182 6.473125 4.691318 35 1 0 -0.477158 10.450435 4.581036 36 1 0 3.682854 8.380593 6.688904 37 1 0 0.394932 4.755503 9.325797 38 1 0 0.127447 5.474644 11.443572 39 1 0 -0.477854 6.429117 13.629919 40 1 0 1.103592 10.238300 12.413191 41 1 0 1.703012 9.273213 10.204094 42 1 0 5.311370 8.158840 4.820297 43 1 0 5.575032 6.403454 4.967554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119935 0.000000 3 F 5.949716 5.274362 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702348 5.077659 4.277499 0.977930 0.000000 6 N 7.608739 7.037383 3.893110 4.848624 4.157646 7 N 5.593456 5.985553 3.882247 2.771386 1.972511 8 N 5.645823 6.187237 2.863683 2.968457 2.550578 9 N 2.567242 5.636928 5.391009 4.192292 5.145745 10 N 9.353928 11.750783 12.365881 11.736436 12.702749 11 C 6.846063 6.514197 4.327142 4.047525 3.203422 12 C 6.913813 6.813465 2.889814 4.275098 3.806559 13 C 4.691547 6.141767 2.743157 2.421474 2.515033 14 C 3.350695 4.912612 2.963380 1.379664 1.912249 15 C 3.670875 3.696829 2.423447 2.479863 2.918319 16 C 3.527476 2.338213 3.594320 2.807936 3.131722 17 C 4.625898 1.340982 3.982216 4.133979 4.350195 18 C 5.554440 2.408150 3.567967 5.049517 5.307763 19 C 5.756305 3.567240 2.347157 4.837312 5.073395 20 C 5.090957 4.064926 1.349789 3.787362 4.029295 21 C 2.868282 4.861276 3.279028 2.400295 3.206628 22 C 1.743979 4.999823 4.701656 2.897951 3.851568 23 C 1.714468 5.955727 7.082469 4.493494 5.400217 24 C 2.543714 6.140626 6.701857 4.926859 5.886724 25 C 3.989449 7.172358 7.768240 6.382402 7.346026 26 C 4.702341 8.075857 9.103382 7.341870 8.292119 27 C 6.078398 9.161619 10.157012 8.677264 9.634451 28 C 6.764903 9.438998 10.052714 9.151896 10.117765 29 C 6.301485 8.690570 8.869575 8.412640 9.369285 30 C 4.984973 7.537974 7.647042 7.027638 7.982912 31 C 8.198682 10.703595 11.318982 10.583017 11.549215 32 H 7.358404 6.777253 5.287370 4.628122 3.692152 33 H 7.414800 7.303713 2.668118 4.959941 4.646385 34 H 2.935190 2.589151 4.468995 2.439329 2.765467 35 H 6.156498 2.686992 4.499864 6.011492 6.322955 36 H 3.746470 5.605608 3.100949 3.329862 4.066978 37 H 2.445412 6.536575 8.110614 5.261906 6.110525 38 H 4.423787 8.104049 9.429098 7.189783 8.107651 39 H 6.777290 9.939401 11.171126 9.469074 10.413657 40 H 7.129226 9.157435 9.021902 9.036384 9.976009 41 H 4.920209 7.096050 6.724231 6.583799 7.511676 42 H 5.276447 6.509786 2.258748 3.356427 3.550301 43 H 4.720329 6.964685 3.799638 2.590048 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619970 6.142709 0.000000 10 N 15.690284 14.234336 13.666889 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819758 15.424125 12 C 1.321338 2.198801 1.341661 7.192437 14.598437 13 C 3.609509 2.431493 1.454543 4.894493 12.337372 14 C 4.487998 2.871632 2.438827 3.775486 11.376924 15 C 4.925929 3.716135 3.271727 3.609189 10.993514 16 C 5.567459 4.213542 4.203578 4.023544 11.138006 17 C 6.151781 5.158354 5.132627 4.816348 11.375195 18 C 6.404284 5.818683 5.492167 5.078629 11.234412 19 C 5.611589 5.280332 4.688475 5.040920 11.465571 20 C 4.705998 4.194237 3.474990 4.543017 11.514145 21 C 5.781614 4.333132 3.758423 2.409430 9.954670 22 C 7.088229 5.394841 5.043146 1.300228 8.874959 23 C 9.193349 7.252285 7.176653 2.307780 7.766709 24 C 9.304814 7.565021 7.249220 1.377644 6.863800 25 C 10.633390 8.977548 8.575962 2.459426 5.388839 26 C 11.809310 10.034608 9.737906 3.740650 4.831592 27 C 13.045131 11.337281 10.973670 4.879267 3.508945 28 C 13.220985 11.686590 11.179088 5.072663 2.596051 29 C 12.191754 10.803090 10.192258 4.226009 3.509945 30 C 10.862977 9.428863 8.851606 2.840321 4.833521 31 C 14.583484 13.095663 12.551867 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576335 16.185352 33 H 2.151938 3.226383 2.129342 7.331541 14.509838 34 H 5.894303 4.218048 4.477543 4.119728 11.225367 35 H 7.448474 6.903156 6.570949 5.474398 10.937276 36 H 6.026702 4.879620 4.034410 2.564800 9.715333 37 H 10.052094 8.029078 8.068972 3.350892 7.730580 38 H 11.846408 9.943387 9.782246 4.094708 5.635358 39 H 13.955863 12.175948 11.877074 5.844903 3.487277 40 H 12.514653 11.283030 10.572282 4.860806 3.489032 41 H 10.086263 8.803268 8.125969 2.466301 5.652424 42 H 3.931494 3.305283 2.069411 4.941668 12.123993 43 H 4.147415 2.789990 2.085688 5.107605 12.423550 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480943 2.538169 0.000000 14 C 4.062558 3.620621 1.516421 0.000000 15 C 4.651638 4.123917 2.679835 1.556809 0.000000 16 C 5.054741 5.058664 3.892840 2.587048 1.483643 17 C 5.768342 5.749569 4.984888 3.820853 2.456185 18 C 6.323556 5.872442 5.296598 4.363460 2.818345 19 C 5.754404 4.921006 4.476762 3.858978 2.417109 20 C 4.815756 3.857230 3.150639 2.663621 1.473781 21 C 5.482129 4.792822 2.596566 1.471410 1.575566 22 C 6.616654 6.176480 3.879164 2.616941 2.673204 23 C 8.507461 8.404666 6.080722 4.784810 4.870150 24 C 8.802686 8.378496 6.030829 4.829511 4.729995 25 C 10.203431 9.648874 7.307362 6.184194 5.974184 26 C 11.285932 10.868874 8.483733 7.328113 7.195639 27 C 12.579604 12.061614 9.688014 8.579703 8.374950 28 C 12.891488 12.166953 9.866488 8.845753 8.518947 29 C 11.965860 11.099469 8.883875 7.933784 7.525694 30 C 10.599843 9.794762 7.556447 6.563000 6.190457 31 C 14.291718 13.506370 11.228335 10.243972 9.882106 32 H 1.080276 3.135951 4.463153 4.879590 5.419876 33 H 3.151397 1.080335 2.874135 4.065708 4.433491 34 H 5.149527 5.491363 4.171490 2.767694 2.225735 35 H 7.391292 6.921454 6.321632 5.349448 3.795242 36 H 5.952330 4.887297 2.759251 2.183888 2.210241 37 H 9.278939 9.327625 7.024235 5.724510 5.841905 38 H 11.210049 10.980668 8.580046 7.379470 7.366655 39 H 13.431721 13.001137 10.602651 9.474138 9.315730 40 H 12.398627 11.382400 9.272079 8.418288 7.927996 41 H 9.924887 8.984278 6.846242 5.938458 5.481027 42 H 4.144443 2.665437 1.087237 2.176438 2.903293 43 H 3.897870 3.170892 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751296 2.363670 1.343707 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636338 3.729877 4.052070 3.624842 2.650159 22 C 3.092655 4.135013 4.649195 4.579707 3.878131 23 C 4.718193 5.569399 6.307007 6.611237 6.137373 24 C 4.833682 5.573181 6.001669 6.182332 5.779588 25 C 6.094649 6.660920 6.900937 7.105796 6.849891 26 C 7.172722 7.727994 8.082102 8.395393 8.157410 27 C 8.381229 8.833796 9.055008 9.369097 9.222045 28 C 8.656445 9.010073 9.005364 9.230100 9.167997 29 C 7.797996 8.124663 7.972060 8.083540 8.035554 30 C 6.483495 6.908587 6.851652 6.937781 6.793214 31 C 10.024026 10.306575 10.218796 10.447888 10.453102 32 H 5.582299 6.220247 6.902625 6.486598 5.656806 33 H 5.540277 6.146055 6.023111 4.903347 3.887707 34 H 1.082934 2.109717 3.401740 3.833870 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368149 3.693209 2.727976 37 H 5.536808 6.330112 7.157620 7.569119 7.140503 38 H 7.225915 7.855989 8.393597 8.769926 8.468438 39 H 9.246937 9.701289 9.994739 10.366091 10.219146 40 H 8.292915 8.531331 8.197517 8.227247 8.255048 41 H 5.928100 6.327287 6.119213 6.070556 5.927801 42 H 4.310613 5.248964 5.263820 4.244444 2.945137 43 H 4.673814 5.869443 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022999 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449926 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131785 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309951 7.333514 9.053359 9.471152 10.902303 33 H 5.002894 6.454109 8.788209 8.598633 9.772783 34 H 2.964923 3.067697 4.270514 4.687947 6.036482 35 H 4.858426 5.260350 6.671361 6.278297 6.992152 36 H 1.085505 2.130843 4.485784 3.910166 4.942614 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723309 2.734310 2.161994 39 H 8.227898 6.868875 5.068890 4.654642 3.406432 40 H 6.951290 6.156307 5.896651 4.634809 3.406415 41 H 4.470463 3.733067 4.038156 2.675449 2.146507 42 H 2.751657 4.144001 6.479122 6.199317 7.343162 43 H 3.081665 4.108581 6.086784 6.124506 7.397241 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922997 13.244597 13.629689 12.757653 11.381134 33 H 11.050513 12.173474 12.159549 11.018958 9.769892 34 H 6.968389 8.247913 8.695357 7.980223 6.649343 35 H 8.122226 8.978993 8.848359 7.833020 6.838967 36 H 6.261119 7.325518 7.309324 6.224364 4.934113 37 H 2.912922 4.246635 5.282463 5.310200 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601377 9.716049 9.741278 8.657744 7.390717 43 H 8.486362 9.700944 9.954415 9.052044 7.739507 31 32 33 34 35 31 C 0.000000 32 H 15.043784 0.000000 33 H 13.450378 4.167248 0.000000 34 H 10.092816 5.545517 6.112572 0.000000 35 H 9.976159 7.940842 7.014292 4.185934 0.000000 36 H 8.628592 6.877384 4.862728 3.975740 5.102260 37 H 6.624868 9.745705 9.765955 4.961050 7.463615 38 H 4.587227 11.773289 11.260093 6.861045 8.498143 39 H 2.673161 14.057180 13.151628 9.032897 9.902186 40 H 2.673733 13.235304 11.204432 8.595492 7.992898 41 H 4.601418 10.754024 8.888966 6.245421 6.144735 42 H 11.049372 5.193821 2.567972 4.796051 6.230226 43 H 11.315263 4.804209 3.524000 4.760382 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610018 2.252484 0.000000 39 H 8.324510 4.699809 2.461204 0.000000 40 H 6.547605 6.332082 4.958370 4.300148 0.000000 41 H 4.131962 4.784578 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828688 10.682533 8.926454 43 H 3.233026 6.967314 8.513382 10.567623 9.494068 41 42 43 41 H 0.000000 42 H 6.576271 0.000000 43 H 7.116839 1.781175 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266075 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3982887422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000056 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2170 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3315 2649. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000637 -0.000000197 -0.000000661 2 9 -0.000000249 0.000000319 0.000000444 3 9 -0.000000584 0.000001381 0.000000487 4 8 0.000000126 0.000000888 -0.000000392 5 1 0.000000355 0.000001319 -0.000000974 6 7 -0.000000776 0.000002756 -0.000000108 7 7 0.000000176 0.000001797 -0.000000776 8 7 -0.000000140 0.000002098 -0.000000361 9 7 0.000000217 -0.000000455 0.000000062 10 7 0.000000349 -0.000003403 0.000000947 11 6 -0.000000099 0.000002563 -0.000000888 12 6 -0.000000485 0.000002496 -0.000000510 13 6 -0.000000073 0.000001503 -0.000000487 14 6 0.000000053 0.000000728 -0.000000354 15 6 -0.000000310 0.000000892 0.000000466 16 6 -0.000000036 0.000000366 0.000000093 17 6 -0.000000648 0.000000238 0.000000356 18 6 -0.000000852 0.000000813 0.000000892 19 6 -0.000000904 0.000000279 0.000001051 20 6 -0.000000856 0.000001095 0.000000427 21 6 -0.000000154 0.000000497 -0.000000441 22 6 0.000000164 -0.000000099 -0.000000292 23 6 0.000000468 -0.000001081 -0.000000483 24 6 0.000000520 -0.000001072 -0.000000212 25 6 0.000000390 -0.000001715 -0.000000037 26 6 0.000000575 -0.000002095 0.000000059 27 6 0.000000700 -0.000002852 -0.000000151 28 6 0.000000388 -0.000002276 0.000000660 29 6 0.000000176 -0.000002057 0.000000387 30 6 0.000000169 -0.000001135 0.000000628 31 6 0.000000390 -0.000003157 0.000000317 32 1 -0.000000091 0.000002606 -0.000000745 33 1 -0.000000680 0.000002347 0.000000046 34 1 0.000000071 0.000000463 -0.000000220 35 1 -0.000000973 0.000000048 0.000001147 36 1 -0.000000228 0.000000363 0.000000125 37 1 0.000000974 -0.000001205 -0.000000760 38 1 0.000000956 -0.000001936 -0.000000482 39 1 0.000000928 -0.000002876 -0.000000127 40 1 -0.000000150 -0.000002049 0.000000959 41 1 -0.000000166 -0.000001227 0.000000667 42 1 -0.000000354 0.000001462 -0.000000115 43 1 0.000000027 0.000001572 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000092 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 53 DE= 9.09D-13 DEPred=-4.79D-11 R=-1.90D-02 Trust test=-1.90D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00234 0.00385 0.01022 0.01066 Eigenvalues --- 0.01307 0.01549 0.01569 0.01674 0.01801 Eigenvalues --- 0.01865 0.01887 0.01957 0.02024 0.02089 Eigenvalues --- 0.02106 0.02146 0.02150 0.02182 0.02199 Eigenvalues --- 0.02206 0.02222 0.02235 0.02363 0.02417 Eigenvalues --- 0.02493 0.02525 0.02551 0.02591 0.02618 Eigenvalues --- 0.03070 0.03302 0.03571 0.04637 0.05270 Eigenvalues --- 0.05827 0.06321 0.06654 0.06994 0.07423 Eigenvalues --- 0.08382 0.08890 0.09227 0.10332 0.12318 Eigenvalues --- 0.13116 0.14893 0.15762 0.15799 0.15992 Eigenvalues --- 0.15997 0.16002 0.16008 0.16072 0.16249 Eigenvalues --- 0.16418 0.16703 0.17776 0.20571 0.21234 Eigenvalues --- 0.21990 0.22319 0.22841 0.22912 0.23818 Eigenvalues --- 0.23902 0.24334 0.24432 0.24616 0.25001 Eigenvalues --- 0.25258 0.25909 0.26126 0.28376 0.28755 Eigenvalues --- 0.29474 0.29857 0.30650 0.32352 0.32460 Eigenvalues --- 0.33154 0.33420 0.34364 0.34792 0.34935 Eigenvalues --- 0.35020 0.35240 0.35266 0.35373 0.35420 Eigenvalues --- 0.35433 0.35510 0.35572 0.35687 0.35969 Eigenvalues --- 0.36185 0.36251 0.38314 0.40403 0.42074 Eigenvalues --- 0.42530 0.43531 0.45542 0.45841 0.46208 Eigenvalues --- 0.46602 0.47739 0.48254 0.48888 0.49915 Eigenvalues --- 0.50995 0.51364 0.52181 0.53301 0.53796 Eigenvalues --- 0.54499 0.56236 0.56900 0.58635 0.60967 Eigenvalues --- 0.65035 0.67195 1.30092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.42789988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63106 0.36894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 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-0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.098584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602503 5.320572 7.275795 2 9 0 -1.119150 7.952039 3.828816 3 9 0 3.884862 9.618818 3.853075 4 8 0 3.103392 5.632184 4.900495 5 1 0 3.261702 5.388481 3.966742 6 7 0 5.284391 7.423987 0.958189 7 7 0 4.383063 6.024225 2.473699 8 7 0 4.961322 7.076815 3.091389 9 7 0 2.044162 7.546156 8.476811 10 7 0 -0.357457 9.391276 15.466270 11 6 0 4.599600 6.279334 1.195768 12 6 0 5.489953 7.900226 2.173457 13 6 0 4.931849 7.178731 4.542058 14 6 0 3.527094 6.935591 5.058857 15 6 0 2.413301 8.014036 4.917162 16 6 0 1.054581 7.524847 4.576906 17 6 0 0.110754 8.382448 4.145541 18 6 0 0.345745 9.813701 4.261807 19 6 0 1.634891 10.188161 4.203253 20 6 0 2.660076 9.353687 4.354608 21 6 0 3.056721 7.588219 6.290877 22 6 0 2.273430 6.928332 7.355954 23 6 0 0.972444 5.537697 8.855442 24 6 0 1.307101 6.770667 9.344717 25 6 0 0.949171 7.317500 10.667128 26 6 0 0.335747 6.520324 11.642479 27 6 0 -0.004001 7.049149 12.877409 28 6 0 0.273111 8.393236 13.154176 29 6 0 0.890737 9.198540 12.191430 30 6 0 1.224872 8.659426 10.958105 31 6 0 -0.076182 8.946305 14.435016 32 1 0 4.250919 5.616903 0.416920 33 1 0 5.997920 8.817125 2.434969 34 1 0 0.823177 6.473129 4.691309 35 1 0 -0.477168 10.450438 4.581006 36 1 0 3.682840 8.380604 6.688902 37 1 0 0.394915 4.755512 9.325790 38 1 0 0.127435 5.474646 11.443566 39 1 0 -0.477852 6.429110 13.629921 40 1 0 1.103616 10.238290 12.413209 41 1 0 1.703023 9.273212 10.204105 42 1 0 5.311360 8.158852 4.820299 43 1 0 5.575028 6.403469 4.967572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826981 4.935594 4.195359 0.000000 5 H 3.702349 5.077669 4.277499 0.977930 0.000000 6 N 7.608733 7.037378 3.893113 4.848618 4.157637 7 N 5.593458 5.985580 3.882264 2.771388 1.972510 8 N 5.645823 6.187242 2.863688 2.968456 2.550573 9 N 2.567242 5.636945 5.391015 4.192291 5.145745 10 N 9.353927 11.750826 12.365895 11.736433 12.702749 11 C 6.846061 6.514214 4.327157 4.047523 3.203417 12 C 6.913808 6.813454 2.889809 4.275094 3.806552 13 C 4.691548 6.141768 2.743156 2.421475 2.515030 14 C 3.350695 4.912612 2.963379 1.379664 1.912249 15 C 3.670871 3.696830 2.423448 2.479864 2.918325 16 C 3.527471 2.338213 3.594320 2.807937 3.131732 17 C 4.625893 1.340982 3.982215 4.133980 4.350204 18 C 5.554438 2.408150 3.567968 5.049518 5.307772 19 C 5.756300 3.567239 2.347157 4.837310 5.073400 20 C 5.090954 4.064926 1.349790 3.787362 4.029299 21 C 2.868282 4.861277 3.279029 2.400295 3.206629 22 C 1.743978 4.999828 4.701658 2.897950 3.851569 23 C 1.714468 5.955735 7.082472 4.493492 5.400218 24 C 2.543713 6.140644 6.701862 4.926857 5.886725 25 C 3.989449 7.172386 7.768248 6.382399 7.346026 26 C 4.702340 8.075882 9.103389 7.341866 8.292118 27 C 6.078397 9.161649 10.157021 8.677260 9.634450 28 C 6.764903 9.439036 10.052725 9.151894 10.117766 29 C 6.301485 8.690611 8.869588 8.412638 9.369286 30 C 4.984973 7.538011 7.647054 7.027637 7.982914 31 C 8.198681 10.703637 11.318994 10.583014 11.549214 32 H 7.358402 6.777281 5.287389 4.628119 3.692148 33 H 7.414794 7.303689 2.668098 4.959935 4.646376 34 H 2.935184 2.589151 4.468995 2.439330 2.765478 35 H 6.156496 2.686992 4.499865 6.011494 6.322965 36 H 3.746470 5.605610 3.100952 3.329861 4.066978 37 H 2.445412 6.536583 8.110616 5.261905 6.110526 38 H 4.423786 8.104066 9.429103 7.189779 8.107648 39 H 6.777289 9.939429 11.171135 9.469070 10.413655 40 H 7.129226 9.157480 9.021917 9.036382 9.976011 41 H 4.920210 7.096089 6.724244 6.583799 7.511679 42 H 5.276450 6.509783 2.258743 3.356428 3.550298 43 H 4.720330 6.964687 3.799636 2.590051 2.717230 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619976 6.142709 0.000000 10 N 15.690287 14.234340 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819763 15.424131 12 C 1.321338 2.198802 1.341661 7.192435 14.598436 13 C 3.609509 2.431492 1.454543 4.894489 12.337363 14 C 4.487995 2.871638 2.438828 3.775486 11.376923 15 C 4.925930 3.716156 3.271734 3.609194 10.993524 16 C 5.567457 4.213566 4.203584 4.023554 11.138027 17 C 6.151779 5.158381 5.132633 4.816363 11.375230 18 C 6.404284 5.818711 5.492174 5.078646 11.234452 19 C 5.611591 5.280357 4.688481 5.040932 11.465602 20 C 4.706000 4.194260 3.474997 4.543025 11.514163 21 C 5.781613 4.333140 3.758426 2.409430 9.954670 22 C 7.088227 5.394846 5.043146 1.300228 8.874959 23 C 9.193345 7.252287 7.176652 2.307780 7.766708 24 C 9.304812 7.565025 7.249219 1.377644 6.863800 25 C 10.633390 8.977553 8.575961 2.459426 5.388839 26 C 11.809307 10.034610 9.737904 3.740650 4.831591 27 C 13.045130 11.337282 10.973668 4.879267 3.508944 28 C 13.220986 11.686595 11.179086 5.072663 2.596050 29 C 12.191757 10.803097 10.192258 4.226009 3.509945 30 C 10.862980 9.428870 8.851606 2.840321 4.833521 31 C 14.583486 13.095668 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576342 16.185362 33 H 2.151938 3.226383 2.129342 7.331536 14.509833 34 H 5.894298 4.218068 4.477547 4.119735 11.225384 35 H 7.448475 6.903184 6.570956 5.474418 10.937327 36 H 6.026703 4.879627 4.034412 2.564798 9.715331 37 H 10.052089 8.029079 8.068971 3.350892 7.730579 38 H 11.846403 9.943386 9.782243 4.094708 5.635357 39 H 13.955860 12.175948 11.877071 5.844903 3.487277 40 H 12.514659 11.283039 10.572283 4.860807 3.489032 41 H 10.086268 8.803278 8.125971 2.466301 5.652424 42 H 3.931495 3.305283 2.069411 4.941666 12.123986 43 H 4.147419 2.789983 2.085688 5.107593 12.423527 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062560 3.620617 1.516421 0.000000 15 C 4.651652 4.123913 2.679836 1.556810 0.000000 16 C 5.054756 5.058656 3.892842 2.587049 1.483643 17 C 5.768361 5.749560 4.984889 3.820853 2.456185 18 C 6.323578 5.872434 5.296599 4.363461 2.818346 19 C 5.754424 4.920998 4.476761 3.858977 2.417107 20 C 4.815773 3.857224 3.150639 2.663621 1.473781 21 C 5.482134 4.792819 2.596565 1.471410 1.575565 22 C 6.616657 6.176478 3.879162 2.616941 2.673205 23 C 8.507460 8.404663 6.080721 4.784810 4.870151 24 C 8.802689 8.378492 6.030825 4.829510 4.729999 25 C 10.203435 9.648872 7.307357 6.184194 5.974191 26 C 11.285933 10.868871 8.483727 7.328112 7.195644 27 C 12.579606 12.061611 9.688007 8.579702 8.374957 28 C 12.891494 12.166951 9.866481 8.845752 8.518956 29 C 11.965868 11.099468 8.883868 7.933783 7.525705 30 C 10.599851 9.794761 7.556441 6.563000 6.190467 31 C 14.291723 13.506368 11.228326 10.243971 9.882115 32 H 1.080276 3.135951 4.463153 4.879593 5.419895 33 H 3.151397 1.080335 2.874137 4.065702 4.433478 34 H 5.149537 5.491356 4.171491 2.767695 2.225735 35 H 7.391314 6.921446 6.321634 5.349449 3.795243 36 H 5.952336 4.887296 2.759250 2.183888 2.210241 37 H 9.278937 9.327621 7.024234 5.724510 5.841906 38 H 11.210047 10.980664 8.580042 7.379469 7.366658 39 H 13.431721 13.001133 10.602644 9.474137 9.315736 40 H 12.398638 11.382400 9.272071 8.418288 7.928008 41 H 9.924898 8.984278 6.846236 5.938459 5.481039 42 H 4.144444 2.665438 1.087237 2.176438 2.903292 43 H 3.897868 3.170899 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624841 2.650159 22 C 3.092657 4.135017 4.649201 4.579710 3.878133 23 C 4.718197 5.569405 6.307016 6.611242 6.137376 24 C 4.833692 5.573196 6.001686 6.182343 5.779595 25 C 6.094663 6.660943 6.900963 7.105814 6.849902 26 C 7.172734 7.728014 8.082125 8.395409 8.157420 27 C 8.381243 8.833820 9.055036 9.369117 9.222057 28 C 8.656463 9.010104 9.005400 9.230126 9.168013 29 C 7.798017 8.124697 7.972099 8.083569 8.035571 30 C 6.483515 6.908618 6.851687 6.937807 6.793230 31 C 10.024046 10.306608 10.218835 10.447916 10.453119 32 H 5.582321 6.220274 6.902656 6.486626 5.656830 33 H 5.540259 6.146033 6.023088 4.903324 3.887688 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368153 3.693211 2.727978 37 H 5.536811 6.330118 7.157627 7.569122 7.140506 38 H 7.225922 7.856002 8.393612 8.769937 8.468445 39 H 9.246950 9.701312 9.994765 10.366110 10.219157 40 H 8.292938 8.531369 8.197561 8.227281 8.255068 41 H 5.928122 6.327320 6.119252 6.070585 5.927819 42 H 4.310611 5.248961 5.263818 4.244439 2.945133 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309957 7.333518 9.053359 9.471156 10.902308 33 H 5.002888 6.454104 8.788204 8.598627 9.772778 34 H 2.964923 3.067699 4.270517 4.687955 6.036493 35 H 4.858429 5.260357 6.671372 6.278318 6.992183 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479122 6.199315 7.343158 43 H 3.081661 4.108576 6.086779 6.124495 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.922999 13.244601 13.629698 12.757665 11.381146 33 H 11.050508 12.173469 12.159544 11.018953 9.769887 34 H 6.968398 8.247924 8.695372 7.980241 6.649360 35 H 8.122254 8.979029 8.848403 7.833068 6.839010 36 H 6.261118 7.325516 7.309322 6.224361 4.934110 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601374 9.716045 9.741273 8.657738 7.390711 43 H 8.486348 9.700927 9.954395 9.052024 7.739489 31 32 33 34 35 31 C 0.000000 32 H 15.043794 0.000000 33 H 13.450373 4.167248 0.000000 34 H 10.092833 5.545533 6.112557 0.000000 35 H 9.976207 7.940874 7.014268 4.185935 0.000000 36 H 8.628589 6.877391 4.862724 3.975740 5.102264 37 H 6.624867 9.745703 9.765950 4.961052 7.463624 38 H 4.587227 11.773286 11.260088 6.861050 8.498163 39 H 2.673161 14.057181 13.151623 9.032907 9.902219 40 H 2.673733 13.235320 11.204428 8.595512 7.992953 41 H 4.601418 10.754039 8.888961 6.245440 6.144782 42 H 11.049365 5.193822 2.567973 4.796050 6.230224 43 H 11.315242 4.804204 3.524010 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252482 0.000000 39 H 8.324508 4.699808 2.461203 0.000000 40 H 6.547602 6.332082 4.958371 4.300149 0.000000 41 H 4.131958 4.784579 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828687 10.682529 8.926447 43 H 3.233020 6.967309 8.513371 10.567607 9.494046 41 42 43 41 H 0.000000 42 H 6.576265 0.000000 43 H 7.116820 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973508938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2881 1789. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000630 -0.000000203 -0.000000633 2 9 -0.000000353 0.000000210 0.000000452 3 9 -0.000000740 0.000001475 0.000000490 4 8 0.000000330 0.000000919 -0.000000812 5 1 0.000000243 0.000001255 -0.000000738 6 7 -0.000000396 0.000002867 -0.000000368 7 7 -0.000000036 0.000002153 -0.000000651 8 7 -0.000000074 0.000001990 -0.000000625 9 7 0.000000211 -0.000000521 -0.000000091 10 7 0.000000309 -0.000003404 0.000000837 11 6 -0.000000298 0.000002343 -0.000000608 12 6 -0.000000617 0.000002310 -0.000000034 13 6 -0.000000104 0.000001454 -0.000000476 14 6 -0.000000059 0.000000880 -0.000000302 15 6 -0.000000286 0.000000782 0.000000059 16 6 -0.000000183 0.000000538 0.000000046 17 6 -0.000000441 0.000000308 0.000000446 18 6 -0.000000897 0.000000368 0.000000922 19 6 -0.000000746 0.000000883 0.000000892 20 6 -0.000000865 0.000000785 0.000000598 21 6 -0.000000069 0.000000425 -0.000000094 22 6 0.000000227 -0.000000145 -0.000000242 23 6 0.000000687 -0.000000992 -0.000000614 24 6 0.000000391 -0.000001034 -0.000000131 25 6 0.000000432 -0.000001511 0.000000009 26 6 0.000000716 -0.000002031 -0.000000137 27 6 0.000000696 -0.000002402 0.000000098 28 6 0.000000352 -0.000002545 0.000000486 29 6 0.000000039 -0.000002069 0.000000701 30 6 0.000000100 -0.000001546 0.000000433 31 6 0.000000420 -0.000003105 0.000000530 32 1 -0.000000148 0.000002641 -0.000000878 33 1 -0.000000710 0.000002364 0.000000027 34 1 0.000000080 0.000000425 -0.000000245 35 1 -0.000000934 0.000000087 0.000001191 36 1 -0.000000230 0.000000444 0.000000127 37 1 0.000000935 -0.000001231 -0.000000746 38 1 0.000000975 -0.000002019 -0.000000506 39 1 0.000000944 -0.000002854 -0.000000157 40 1 -0.000000170 -0.000002068 0.000000952 41 1 -0.000000117 -0.000001191 0.000000577 42 1 -0.000000346 0.000001457 -0.000000091 43 1 0.000000103 0.000001508 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000046 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 54 DE= -4.55D-12 DEPred=-2.10D-11 R= 2.17D-01 Trust test= 2.17D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00280 0.00333 0.01024 0.01062 Eigenvalues --- 0.01296 0.01552 0.01580 0.01681 0.01801 Eigenvalues --- 0.01865 0.01887 0.01964 0.02018 0.02086 Eigenvalues --- 0.02106 0.02145 0.02150 0.02183 0.02201 Eigenvalues --- 0.02206 0.02223 0.02237 0.02365 0.02405 Eigenvalues --- 0.02486 0.02518 0.02542 0.02604 0.02638 Eigenvalues --- 0.03130 0.03303 0.03575 0.04589 0.05305 Eigenvalues --- 0.05827 0.06312 0.06631 0.06951 0.07378 Eigenvalues --- 0.08399 0.08866 0.09249 0.10247 0.12485 Eigenvalues --- 0.13076 0.14824 0.15772 0.15839 0.15991 Eigenvalues --- 0.15998 0.16002 0.16009 0.16075 0.16243 Eigenvalues --- 0.16395 0.16622 0.17802 0.20634 0.21248 Eigenvalues --- 0.22003 0.22292 0.22827 0.22920 0.23850 Eigenvalues --- 0.23900 0.24308 0.24432 0.24627 0.25004 Eigenvalues --- 0.25264 0.25781 0.26079 0.28393 0.28744 Eigenvalues --- 0.29801 0.29951 0.30932 0.32396 0.32759 Eigenvalues --- 0.33275 0.33597 0.34361 0.34787 0.34959 Eigenvalues --- 0.35023 0.35239 0.35268 0.35375 0.35429 Eigenvalues --- 0.35434 0.35516 0.35569 0.35691 0.35975 Eigenvalues --- 0.36190 0.36454 0.38330 0.40450 0.42133 Eigenvalues --- 0.42533 0.43814 0.45645 0.45900 0.46179 Eigenvalues --- 0.46637 0.47726 0.48283 0.48943 0.50115 Eigenvalues --- 0.51014 0.51283 0.52182 0.53292 0.53753 Eigenvalues --- 0.54503 0.56354 0.56962 0.58641 0.61093 Eigenvalues --- 0.65114 0.67348 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.54099179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11679609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97887 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.227699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602540 5.320549 7.275808 2 9 0 -1.119141 7.952068 3.828864 3 9 0 3.884889 9.618812 3.853103 4 8 0 3.103394 5.632171 4.900491 5 1 0 3.261680 5.388478 3.966731 6 7 0 5.284364 7.424006 0.958175 7 7 0 4.383010 6.024247 2.473674 8 7 0 4.961308 7.076810 3.091372 9 7 0 2.044180 7.546143 8.476813 10 7 0 -0.357530 9.391311 15.466228 11 6 0 4.599540 6.279368 1.195744 12 6 0 5.489953 7.900219 2.173448 13 6 0 4.931859 7.178704 4.542043 14 6 0 3.527108 6.935575 5.058856 15 6 0 2.413321 8.014027 4.917173 16 6 0 1.054595 7.524852 4.576927 17 6 0 0.110771 8.382464 4.145580 18 6 0 0.345775 9.813713 4.261857 19 6 0 1.634924 10.188169 4.203293 20 6 0 2.660101 9.353682 4.354633 21 6 0 3.056750 7.588198 6.290884 22 6 0 2.273458 6.928313 7.355961 23 6 0 0.972474 5.537679 8.855451 24 6 0 1.307120 6.770655 9.344720 25 6 0 0.949176 7.317496 10.667124 26 6 0 0.335788 6.520313 11.642491 27 6 0 -0.003978 7.049147 12.877413 28 6 0 0.273078 8.393251 13.154153 29 6 0 0.890668 9.198562 12.191390 30 6 0 1.224823 8.659439 10.958075 31 6 0 -0.076236 8.946330 14.434983 32 1 0 4.250830 5.616962 0.416889 33 1 0 5.997948 8.817100 2.434968 34 1 0 0.823183 6.473135 4.691325 35 1 0 -0.477130 10.450454 4.581071 36 1 0 3.682873 8.380580 6.688906 37 1 0 0.394944 4.755495 9.325801 38 1 0 0.127522 5.474622 11.443599 39 1 0 -0.477802 6.429102 13.629938 40 1 0 1.103504 10.238325 12.413150 41 1 0 1.702946 9.273231 10.204062 42 1 0 5.311388 8.158816 4.820293 43 1 0 5.575033 6.403426 4.967537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119948 0.000000 3 F 5.949714 5.274366 0.000000 4 O 2.826978 4.935596 4.195361 0.000000 5 H 3.702344 5.077656 4.277502 0.977930 0.000000 6 N 7.608735 7.037370 3.893111 4.848624 4.157648 7 N 5.593451 5.985541 3.882247 2.771386 1.972512 8 N 5.645820 6.187231 2.863684 2.968457 2.550579 9 N 2.567242 5.636915 5.390998 4.192291 5.145742 10 N 9.353927 11.750732 12.365862 11.736435 12.702746 11 C 6.846059 6.514182 4.327143 4.047526 3.203424 12 C 6.913809 6.813458 2.889815 4.275099 3.806561 13 C 4.691543 6.141768 2.743157 2.421473 2.515033 14 C 3.350694 4.912613 2.963377 1.379665 1.912249 15 C 3.670879 3.696829 2.423446 2.479862 2.918314 16 C 3.527485 2.338213 3.594322 2.807937 3.131717 17 C 4.625909 1.340982 3.982219 4.133980 4.350191 18 C 5.554448 2.408149 3.567968 5.049516 5.307759 19 C 5.756312 3.567242 2.347157 4.837314 5.073394 20 C 5.090959 4.064927 1.349789 3.787362 4.029294 21 C 2.868281 4.861276 3.279021 2.400294 3.206626 22 C 1.743978 4.999821 4.701649 2.897949 3.851564 23 C 1.714468 5.955729 7.082463 4.493491 5.400213 24 C 2.543713 6.140615 6.701847 4.926857 5.886721 25 C 3.989449 7.172336 7.768226 6.382400 7.346022 26 C 4.702341 8.075859 9.103371 7.341866 8.292115 27 C 6.078398 9.161609 10.156999 8.677261 9.634448 28 C 6.764902 9.438958 10.052697 9.151895 10.117762 29 C 6.301484 8.690508 8.869555 8.412640 9.369282 30 C 4.984972 7.537916 7.647023 7.027638 7.982910 31 C 8.198681 10.703549 11.318963 10.583017 11.549212 32 H 7.358402 6.777233 5.287370 4.628124 3.692155 33 H 7.414797 7.303711 2.668121 4.959942 4.646387 34 H 2.935201 2.589152 4.468998 2.439330 2.765462 35 H 6.156506 2.686992 4.499864 6.011491 6.322951 36 H 3.746470 5.605605 3.100936 3.329861 4.066978 37 H 2.445412 6.536577 8.110609 5.261903 6.110521 38 H 4.423788 8.104079 9.429091 7.189778 8.107646 39 H 6.777291 9.939406 11.171115 9.469071 10.413653 40 H 7.129224 9.157351 9.021879 9.036385 9.976007 41 H 4.920208 7.095970 6.724209 6.583801 7.511674 42 H 5.276445 6.509791 2.258748 3.356427 3.550302 43 H 4.720322 6.964684 3.799638 2.590044 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350506 0.000000 9 N 8.188018 6.619968 6.142709 0.000000 10 N 15.690279 14.234335 13.666894 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819754 15.424119 12 C 1.321339 2.198801 1.341661 7.192436 14.598439 13 C 3.609508 2.431493 1.454543 4.894498 12.337385 14 C 4.487995 2.871629 2.438826 3.775486 11.376925 15 C 4.925920 3.716125 3.271722 3.609185 10.993502 16 C 5.567449 4.213530 4.203572 4.023536 11.137981 17 C 6.151769 5.158341 5.132621 4.816335 11.375154 18 C 6.404271 5.818670 5.492160 5.078613 11.234366 19 C 5.611578 5.280322 4.688470 5.040909 11.465537 20 C 4.705990 4.194229 3.474986 4.543008 11.514124 21 C 5.781610 4.333129 3.758422 2.409429 9.954670 22 C 7.088225 5.394837 5.043144 1.300228 8.874958 23 C 9.193345 7.252281 7.176651 2.307780 7.766708 24 C 9.304810 7.565018 7.249219 1.377644 6.863800 25 C 10.633386 8.977546 8.575963 2.459426 5.388839 26 C 11.809305 10.034605 9.737903 3.740648 4.831592 27 C 13.045126 11.337278 10.973669 4.879266 3.508945 28 C 13.220980 11.686589 11.179091 5.072663 2.596051 29 C 12.191749 10.803090 10.192265 4.226011 3.509944 30 C 10.862972 9.428862 8.851612 2.840323 4.833521 31 C 14.583480 13.095662 12.551871 6.477383 1.157842 32 H 2.150951 2.100885 3.128705 8.576329 16.185342 33 H 2.151938 3.226384 2.129343 7.331541 14.509843 34 H 5.894294 4.218038 4.477538 4.119721 11.225345 35 H 7.448461 6.903143 6.570942 5.474380 10.937218 36 H 6.026698 4.879618 4.034410 2.564802 9.715339 37 H 10.052091 8.029075 8.068970 3.350892 7.730579 38 H 11.846402 9.943381 9.782239 4.094704 5.635359 39 H 13.955858 12.175944 11.877070 5.844901 3.487278 40 H 12.514649 11.283031 10.572292 4.860809 3.489031 41 H 10.086259 8.803269 8.125980 2.466305 5.652423 42 H 3.931493 3.305282 2.069411 4.941675 12.124009 43 H 4.147415 2.789990 2.085688 5.107616 12.423577 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538168 0.000000 14 C 4.062555 3.620619 1.516421 0.000000 15 C 4.651627 4.123912 2.679836 1.556809 0.000000 16 C 5.054727 5.058658 3.892841 2.587049 1.483643 17 C 5.768327 5.749562 4.984888 3.820853 2.456184 18 C 6.323541 5.872434 5.296597 4.363458 2.818343 19 C 5.754392 4.921000 4.476763 3.858978 2.417110 20 C 4.815746 3.857225 3.150640 2.663620 1.473780 21 C 5.482125 4.792819 2.596568 1.471410 1.575568 22 C 6.616650 6.176478 3.879165 2.616941 2.673204 23 C 8.507457 8.404664 6.080722 4.784809 4.870151 24 C 8.802682 8.378494 6.030832 4.829511 4.729992 25 C 10.203426 9.648873 7.307369 6.184195 5.974178 26 C 11.285927 10.868870 8.483731 7.328111 7.195639 27 C 12.579599 12.061611 9.688016 8.579702 8.374947 28 C 12.891483 12.166953 9.866499 8.845754 8.518937 29 C 11.965854 11.099473 8.883893 7.933787 7.525678 30 C 10.599837 9.794765 7.556464 6.563003 6.190442 31 C 14.291712 13.506371 11.228347 10.243973 9.882095 32 H 1.080276 3.135951 4.463154 4.879588 5.419864 33 H 3.151397 1.080335 2.874135 4.065707 4.433489 34 H 5.149515 5.491358 4.171490 2.767695 2.225734 35 H 7.391277 6.921447 6.321632 5.349446 3.795240 36 H 5.952327 4.887294 2.759255 2.183887 2.210240 37 H 9.278935 9.327623 7.024234 5.724510 5.841906 38 H 11.210045 10.980660 8.580036 7.379466 7.366661 39 H 13.431716 13.001132 10.602648 9.474136 9.315731 40 H 12.398621 11.382406 9.272103 8.418292 7.927975 41 H 9.924881 8.984284 6.846267 5.938463 5.481006 42 H 4.144443 2.665436 1.087237 2.176439 2.903299 43 H 3.897870 3.170892 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751298 2.363671 1.343708 0.000000 20 C 2.443704 2.736066 2.361428 1.330512 0.000000 21 C 2.636339 3.729877 4.052068 3.624841 2.650157 22 C 3.092654 4.135011 4.649191 4.579705 3.878128 23 C 4.718195 5.569400 6.307006 6.611238 6.137371 24 C 4.833677 5.573171 6.001657 6.182324 5.779581 25 C 6.094637 6.660902 6.900915 7.105780 6.849880 26 C 7.172724 7.727995 8.082100 8.395390 8.157407 27 C 8.381225 8.833788 9.054996 9.369088 9.222037 28 C 8.656425 9.010041 9.005327 9.230073 9.167980 29 C 7.797963 8.124612 7.972002 8.083498 8.035529 30 C 6.483464 6.908539 6.851598 6.937742 6.793190 31 C 10.024003 10.306538 10.218754 10.447857 10.453083 32 H 5.582283 6.220228 6.902606 6.486583 5.656795 33 H 5.540274 6.146052 6.023108 4.903344 3.887706 34 H 1.082934 2.109717 3.401739 3.833872 3.432956 35 H 3.302325 2.193596 1.088351 2.161545 3.331126 36 H 3.478588 4.385023 4.368142 3.693203 2.727970 37 H 5.536810 6.330114 7.157619 7.569120 7.140502 38 H 7.225932 7.856011 8.393615 8.769938 8.468442 39 H 9.246940 9.701293 9.994739 10.366090 10.219143 40 H 8.292871 8.531263 8.197439 8.227191 8.255015 41 H 5.928055 6.327218 6.119137 6.070500 5.927768 42 H 4.310618 5.248969 5.263825 4.244450 2.945143 43 H 4.673813 5.869443 6.282769 5.516594 4.192432 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539774 1.475097 0.000000 26 C 6.097844 4.721797 3.023000 2.507171 1.401102 27 C 7.282924 5.973922 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953509 3.764531 2.421822 30 C 5.127005 4.131786 3.772279 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309947 7.333510 9.053355 9.471146 10.902296 33 H 5.002893 6.454108 8.788208 8.598632 9.772784 34 H 2.964924 3.067697 4.270516 4.687942 6.036472 35 H 4.858423 5.260345 6.671359 6.278282 6.992125 36 H 1.085505 2.130844 4.485785 3.910168 4.942618 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292699 4.840150 2.723313 2.734309 2.161994 39 H 8.227895 6.868874 5.068891 4.654642 3.406431 40 H 6.951293 6.156309 5.896648 4.634809 3.406415 41 H 4.470468 3.733069 4.038154 2.675450 2.146507 42 H 2.751661 4.144004 6.479123 6.199322 7.343170 43 H 3.081669 4.108585 6.086784 6.124514 7.397254 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922992 13.244591 13.629681 12.757643 11.381124 33 H 11.050509 12.173472 12.159552 11.018965 9.769899 34 H 6.968392 8.247910 8.695339 7.980194 6.649315 35 H 8.122222 8.978978 8.848313 7.832948 6.838900 36 H 6.261116 7.325517 7.309329 6.224375 4.934124 37 H 2.912926 4.246637 5.282461 5.310197 4.312052 38 H 1.084622 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601376 9.716051 9.741291 8.657766 7.390737 43 H 8.486363 9.700951 9.954437 9.052078 7.739539 31 32 33 34 35 31 C 0.000000 32 H 15.043775 0.000000 33 H 13.450382 4.167248 0.000000 34 H 10.092796 5.545503 6.112570 0.000000 35 H 9.976106 7.940823 7.014288 4.185934 0.000000 36 H 8.628597 6.877380 4.862726 3.975740 5.102252 37 H 6.624866 9.745701 9.765954 4.961052 7.463614 38 H 4.587228 11.773287 11.260084 6.861063 8.498165 39 H 2.673161 14.057176 13.151624 9.032901 9.902185 40 H 2.673733 13.235291 11.204444 8.595453 7.992800 41 H 4.601418 10.754012 8.888978 6.245382 6.144641 42 H 11.049386 5.193821 2.567972 4.796054 6.230230 43 H 11.315288 4.804210 3.524001 4.760381 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610010 2.252494 0.000000 39 H 8.324506 4.699813 2.461204 0.000000 40 H 6.547620 6.332077 4.958371 4.300149 0.000000 41 H 4.131980 4.784573 4.295095 4.957958 2.484111 42 H 2.488564 7.486896 8.828678 10.682530 8.926484 43 H 3.233035 6.967313 8.513368 10.567623 9.494113 41 42 43 41 H 0.000000 42 H 6.576302 0.000000 43 H 7.116884 1.781175 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266085 0.0637129 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3992445086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2694 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3205 3162. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000631 -0.000000287 -0.000000567 2 9 -0.000000150 0.000000392 0.000000480 3 9 -0.000000510 0.000001410 0.000000335 4 8 0.000000230 0.000001096 -0.000000724 5 1 0.000000320 0.000001316 -0.000000799 6 7 -0.000000746 0.000002712 -0.000000158 7 7 0.000000254 0.000001787 -0.000000910 8 7 -0.000000069 0.000002144 0.000000009 9 7 0.000000252 -0.000000383 0.000000171 10 7 0.000000351 -0.000003363 0.000001127 11 6 -0.000000086 0.000002689 -0.000000974 12 6 -0.000000556 0.000002429 -0.000000853 13 6 -0.000000073 0.000001675 -0.000000603 14 6 -0.000000212 0.000000022 -0.000000030 15 6 -0.000000114 0.000001328 0.000000786 16 6 0.000000044 0.000000373 0.000000049 17 6 -0.000000782 -0.000000243 0.000000354 18 6 -0.000000772 0.000001380 0.000000792 19 6 -0.000000924 0.000000154 0.000001129 20 6 -0.000000989 0.000000949 0.000000500 21 6 -0.000000039 0.000000729 -0.000000957 22 6 0.000000028 -0.000000136 -0.000000243 23 6 0.000000424 -0.000001102 -0.000000569 24 6 0.000000499 -0.000001047 -0.000000189 25 6 0.000000350 -0.000001751 -0.000000101 26 6 0.000000594 -0.000002178 0.000000036 27 6 0.000000611 -0.000002869 -0.000000130 28 6 0.000000379 -0.000002158 0.000000846 29 6 0.000000218 -0.000002044 0.000000363 30 6 0.000000138 -0.000001090 0.000000651 31 6 0.000000409 -0.000003272 0.000000015 32 1 -0.000000107 0.000002575 -0.000000658 33 1 -0.000000629 0.000002329 0.000000144 34 1 0.000000027 0.000000427 -0.000000213 35 1 -0.000001032 -0.000000070 0.000001110 36 1 -0.000000216 0.000000273 0.000000264 37 1 0.000000995 -0.000001150 -0.000000734 38 1 0.000000989 -0.000001877 -0.000000499 39 1 0.000000937 -0.000002837 -0.000000124 40 1 -0.000000132 -0.000002113 0.000000983 41 1 -0.000000122 -0.000001275 0.000000652 42 1 -0.000000421 0.000001469 -0.000000086 43 1 0.000000002 0.000001588 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000135 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 55 DE= 2.41D-11 DEPred=-2.23D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00239 0.00381 0.01005 0.01071 Eigenvalues --- 0.01302 0.01547 0.01575 0.01668 0.01800 Eigenvalues --- 0.01865 0.01889 0.01964 0.02027 0.02087 Eigenvalues --- 0.02107 0.02146 0.02150 0.02183 0.02200 Eigenvalues --- 0.02206 0.02222 0.02238 0.02366 0.02415 Eigenvalues --- 0.02494 0.02541 0.02545 0.02604 0.02629 Eigenvalues --- 0.03035 0.03301 0.03565 0.04699 0.05256 Eigenvalues --- 0.05832 0.06316 0.06649 0.07003 0.07396 Eigenvalues --- 0.08383 0.08888 0.09279 0.10158 0.12142 Eigenvalues --- 0.13126 0.14813 0.15748 0.15808 0.15991 Eigenvalues --- 0.15997 0.16002 0.16009 0.16071 0.16255 Eigenvalues --- 0.16459 0.16599 0.17788 0.20547 0.21188 Eigenvalues --- 0.21983 0.22304 0.22821 0.22903 0.23803 Eigenvalues --- 0.23901 0.24308 0.24435 0.24615 0.25001 Eigenvalues --- 0.25262 0.25941 0.26067 0.28255 0.28632 Eigenvalues --- 0.29264 0.29872 0.30727 0.32376 0.32413 Eigenvalues --- 0.33264 0.33478 0.34377 0.34785 0.34939 Eigenvalues --- 0.35026 0.35240 0.35273 0.35382 0.35421 Eigenvalues --- 0.35435 0.35536 0.35568 0.35690 0.35970 Eigenvalues --- 0.36196 0.36313 0.38284 0.40505 0.42117 Eigenvalues --- 0.42532 0.43271 0.45529 0.45842 0.46187 Eigenvalues --- 0.46612 0.47743 0.48091 0.48867 0.49923 Eigenvalues --- 0.50926 0.51413 0.52136 0.53342 0.53929 Eigenvalues --- 0.54476 0.56575 0.56996 0.58652 0.61066 Eigenvalues --- 0.65152 0.67255 1.30156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.14521441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21890587D-03 Quartic linear search produced a step of -0.69788. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 -0.00000 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0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 -0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 -0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 0.00000 2.21640 A14 2.14186 -0.00000 -0.00000 0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 0.00000 1.88738 A17 1.90339 -0.00000 -0.00000 0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 -0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97887 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.347194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602517 5.320564 7.275800 2 9 0 -1.119147 7.952052 3.828832 3 9 0 3.884872 9.618815 3.853083 4 8 0 3.103391 5.632180 4.900493 5 1 0 3.261693 5.388481 3.966738 6 7 0 5.284382 7.423992 0.958184 7 7 0 4.383045 6.024232 2.473691 8 7 0 4.961318 7.076812 3.091383 9 7 0 2.044169 7.546152 8.476812 10 7 0 -0.357484 9.391287 15.466255 11 6 0 4.599580 6.279344 1.195760 12 6 0 5.489954 7.900222 2.173453 13 6 0 4.931852 7.178722 4.542053 14 6 0 3.527098 6.935586 5.058856 15 6 0 2.413307 8.014034 4.917166 16 6 0 1.054586 7.524851 4.576914 17 6 0 0.110760 8.382455 4.145554 18 6 0 0.345755 9.813708 4.261823 19 6 0 1.634903 10.188165 4.203266 20 6 0 2.660085 9.353686 4.354616 21 6 0 3.056731 7.588213 6.290879 22 6 0 2.273440 6.928326 7.355956 23 6 0 0.972455 5.537690 8.855445 24 6 0 1.307108 6.770663 9.344719 25 6 0 0.949174 7.317498 10.667127 26 6 0 0.335763 6.520320 11.642484 27 6 0 -0.003991 7.049147 12.877411 28 6 0 0.273099 8.393240 13.154168 29 6 0 0.890712 9.198548 12.191416 30 6 0 1.224855 8.659431 10.958095 31 6 0 -0.076202 8.946313 14.435005 32 1 0 4.250888 5.616921 0.416910 33 1 0 5.997931 8.817115 2.434968 34 1 0 0.823178 6.473133 4.691316 35 1 0 -0.477155 10.450446 4.581026 36 1 0 3.682852 8.380595 6.688903 37 1 0 0.394927 4.755506 9.325795 38 1 0 0.127468 5.474636 11.443579 39 1 0 -0.477833 6.429106 13.629928 40 1 0 1.103574 10.238302 12.413189 41 1 0 1.702995 9.273219 10.204091 42 1 0 5.311369 8.158840 4.820297 43 1 0 5.575029 6.403455 4.967561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119939 0.000000 3 F 5.949715 5.274362 0.000000 4 O 2.826980 4.935594 4.195359 0.000000 5 H 3.702347 5.077664 4.277499 0.977930 0.000000 6 N 7.608733 7.037376 3.893112 4.848620 4.157640 7 N 5.593455 5.985568 3.882258 2.771387 1.972511 8 N 5.645822 6.187239 2.863687 2.968456 2.550575 9 N 2.567241 5.636935 5.391010 4.192291 5.145744 10 N 9.353926 11.750793 12.365885 11.736433 12.702748 11 C 6.846060 6.514204 4.327152 4.047523 3.203419 12 C 6.913808 6.813456 2.889811 4.275095 3.806554 13 C 4.691546 6.141768 2.743156 2.421475 2.515031 14 C 3.350694 4.912612 2.963378 1.379664 1.912249 15 C 3.670874 3.696830 2.423447 2.479863 2.918322 16 C 3.527477 2.338213 3.594320 2.807937 3.131727 17 C 4.625900 1.340982 3.982216 4.133979 4.350200 18 C 5.554444 2.408149 3.567968 5.049517 5.307768 19 C 5.756306 3.567239 2.347157 4.837311 5.073397 20 C 5.090957 4.064926 1.349790 3.787362 4.029297 21 C 2.868282 4.861277 3.279027 2.400295 3.206628 22 C 1.743978 4.999827 4.701656 2.897950 3.851567 23 C 1.714468 5.955736 7.082470 4.493491 5.400216 24 C 2.543713 6.140635 6.701858 4.926857 5.886723 25 C 3.989449 7.172370 7.768242 6.382400 7.346025 26 C 4.702340 8.075876 9.103385 7.341866 8.292117 27 C 6.078397 9.161637 10.157015 8.677260 9.634449 28 C 6.764902 9.439009 10.052717 9.151894 10.117764 29 C 6.301484 8.690575 8.869579 8.412639 9.369285 30 C 4.984973 7.537978 7.647045 7.027637 7.982913 31 C 8.198680 10.703606 11.318986 10.583015 11.549213 32 H 7.358401 6.777266 5.287382 4.628120 3.692149 33 H 7.414795 7.303698 2.668107 4.959938 4.646380 34 H 2.935191 2.589151 4.468995 2.439330 2.765473 35 H 6.156503 2.686992 4.499865 6.011493 6.322960 36 H 3.746470 5.605609 3.100948 3.329861 4.066978 37 H 2.445412 6.536584 8.110615 5.261904 6.110524 38 H 4.423786 8.104073 9.429100 7.189778 8.107647 39 H 6.777290 9.939423 11.171129 9.469070 10.413654 40 H 7.129225 9.157435 9.021906 9.036383 9.976010 41 H 4.920209 7.096048 6.724234 6.583800 7.511678 42 H 5.276447 6.509785 2.258744 3.356428 3.550299 43 H 4.720326 6.964686 3.799636 2.590049 2.717230 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619973 6.142710 0.000000 10 N 15.690285 14.234339 13.666891 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819760 15.424127 12 C 1.321338 2.198801 1.341661 7.192436 14.598438 13 C 3.609509 2.431493 1.454543 4.894492 12.337371 14 C 4.487995 2.871636 2.438828 3.775486 11.376924 15 C 4.925928 3.716147 3.271731 3.609191 10.993516 16 C 5.567455 4.213555 4.203581 4.023547 11.138010 17 C 6.151776 5.158369 5.132630 4.816354 11.375204 18 C 6.404280 5.818699 5.492171 5.078637 11.234424 19 C 5.611587 5.280346 4.688478 5.040925 11.465581 20 C 4.705997 4.194251 3.474994 4.543020 11.514150 21 C 5.781612 4.333136 3.758425 2.409430 9.954670 22 C 7.088226 5.394843 5.043146 1.300228 8.874958 23 C 9.193345 7.252285 7.176652 2.307781 7.766708 24 C 9.304811 7.565023 7.249219 1.377644 6.863800 25 C 10.633389 8.977550 8.575962 2.459426 5.388838 26 C 11.809307 10.034608 9.737903 3.740649 4.831591 27 C 13.045129 11.337281 10.973669 4.879267 3.508944 28 C 13.220985 11.686593 11.179089 5.072663 2.596050 29 C 12.191756 10.803095 10.192262 4.226010 3.509944 30 C 10.862978 9.428868 8.851610 2.840322 4.833520 31 C 14.583485 13.095666 12.551868 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576337 16.185355 33 H 2.151938 3.226383 2.129343 7.331539 14.509839 34 H 5.894298 4.218060 4.477546 4.119729 11.225368 35 H 7.448471 6.903172 6.570953 5.474408 10.937292 36 H 6.026702 4.879624 4.034412 2.564799 9.715334 37 H 10.052090 8.029077 8.068970 3.350892 7.730578 38 H 11.846403 9.943384 9.782241 4.094707 5.635358 39 H 13.955860 12.175947 11.877071 5.844902 3.487277 40 H 12.514657 11.283037 10.572288 4.860808 3.489032 41 H 10.086266 8.803276 8.125976 2.466303 5.652423 42 H 3.931494 3.305283 2.069411 4.941669 12.123995 43 H 4.147418 2.789986 2.085688 5.107600 12.423543 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062559 3.620618 1.516421 0.000000 15 C 4.651645 4.123914 2.679836 1.556810 0.000000 16 C 5.054747 5.058658 3.892841 2.587048 1.483643 17 C 5.768350 5.749561 4.984888 3.820853 2.456185 18 C 6.323566 5.872435 5.296599 4.363461 2.818345 19 C 5.754414 4.921000 4.476762 3.858977 2.417108 20 C 4.815765 3.857225 3.150639 2.663621 1.473781 21 C 5.482131 4.792820 2.596566 1.471410 1.575565 22 C 6.616655 6.176478 3.879163 2.616941 2.673205 23 C 8.507459 8.404663 6.080720 4.784809 4.870152 24 C 8.802686 8.378493 6.030827 4.829511 4.729997 25 C 10.203432 9.648873 7.307361 6.184194 5.974186 26 C 11.285931 10.868871 8.483728 7.328111 7.195643 27 C 12.579604 12.061612 9.688010 8.579702 8.374953 28 C 12.891490 12.166953 9.866487 8.845753 8.518949 29 C 11.965864 11.099471 8.883877 7.933785 7.525695 30 C 10.599847 9.794764 7.556449 6.563001 6.190458 31 C 14.291720 13.506370 11.228334 10.243972 9.882108 32 H 1.080276 3.135951 4.463153 4.879591 5.419886 33 H 3.151397 1.080335 2.874137 4.065705 4.433483 34 H 5.149532 5.491358 4.171491 2.767695 2.225735 35 H 7.391302 6.921447 6.321634 5.349449 3.795242 36 H 5.952333 4.887296 2.759251 2.183887 2.210240 37 H 9.278936 9.327622 7.024233 5.724510 5.841907 38 H 11.210046 10.980662 8.580039 7.379467 7.366659 39 H 13.431719 13.001133 10.602645 9.474136 9.315734 40 H 12.398633 11.382404 9.272083 8.418290 7.927996 41 H 9.924893 8.984282 6.846248 5.938461 5.481027 42 H 4.144444 2.665437 1.087237 2.176438 2.903294 43 H 3.897869 3.170897 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052072 3.624842 2.650158 22 C 3.092656 4.135016 4.649199 4.579709 3.878132 23 C 4.718197 5.569406 6.307015 6.611242 6.137376 24 C 4.833687 5.573189 6.001679 6.182338 5.779592 25 C 6.094654 6.660930 6.900949 7.105804 6.849896 26 C 7.172731 7.728009 8.082120 8.395404 8.157417 27 C 8.381237 8.833810 9.055025 9.369109 9.222052 28 C 8.656449 9.010083 9.005377 9.230109 9.168003 29 C 7.797997 8.124668 7.972067 8.083546 8.035557 30 C 6.483497 6.908591 6.851659 6.937786 6.793217 31 C 10.024030 10.306584 10.218808 10.447897 10.453107 32 H 5.582309 6.220260 6.902640 6.486612 5.656819 33 H 5.540266 6.146041 6.023096 4.903333 3.887696 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385028 4.368151 3.693209 2.727976 37 H 5.536812 6.330119 7.157628 7.569123 7.140506 38 H 7.225926 7.856007 8.393617 8.769940 8.468445 39 H 9.246947 9.701307 9.994759 10.366105 10.219154 40 H 8.292914 8.531332 8.197520 8.227251 8.255051 41 H 5.928098 6.327285 6.119213 6.070557 5.927803 42 H 4.310613 5.248963 5.263820 4.244442 2.945135 43 H 4.673814 5.869444 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309954 7.333515 9.053357 9.471152 10.902304 33 H 5.002890 6.454106 8.788206 8.598630 9.772781 34 H 2.964922 3.067697 4.270517 4.687949 6.036485 35 H 4.858428 5.260355 6.671372 6.278309 6.992167 36 H 1.085505 2.130842 4.485784 3.910166 4.942615 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951293 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751658 4.144002 6.479122 6.199317 7.343162 43 H 3.081663 4.108578 6.086779 6.124500 7.397234 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.922996 13.244597 13.629692 12.757658 11.381139 33 H 11.050509 12.173471 12.159549 11.018959 9.769893 34 H 6.968395 8.247918 8.695359 7.980222 6.649343 35 H 8.122248 8.979016 8.848375 7.833029 6.838975 36 H 6.261117 7.325517 7.309325 6.224367 4.934116 37 H 2.912922 4.246634 5.282461 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601374 9.716047 9.741279 8.657748 7.390721 43 H 8.486351 9.700934 9.954408 9.052042 7.739505 31 32 33 34 35 31 C 0.000000 32 H 15.043787 0.000000 33 H 13.450378 4.167248 0.000000 34 H 10.092818 5.545525 6.112563 0.000000 35 H 9.976175 7.940857 7.014276 4.185934 0.000000 36 H 8.628593 6.877387 4.862726 3.975739 5.102262 37 H 6.624866 9.745701 9.765952 4.961052 7.463626 38 H 4.587227 11.773286 11.260087 6.861054 8.498169 39 H 2.673161 14.057179 13.151624 9.032904 9.902212 40 H 2.673733 13.235311 11.204436 8.595489 7.992902 41 H 4.601417 10.754031 8.888969 6.245418 6.144735 42 H 11.049373 5.193822 2.567973 4.796051 6.230226 43 H 11.315257 4.804207 3.524007 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610014 2.252486 0.000000 39 H 8.324508 4.699809 2.461204 0.000000 40 H 6.547610 6.332080 4.958371 4.300149 0.000000 41 H 4.131967 4.784577 4.295095 4.957958 2.484111 42 H 2.488561 7.486895 8.828683 10.682530 8.926461 43 H 3.233023 6.967309 8.513368 10.567610 9.494069 41 42 43 41 H 0.000000 42 H 6.576279 0.000000 43 H 7.116842 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266071 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3978932462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000018 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000010 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3089 1129. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2305 1641. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000563 -0.000000368 -0.000000710 2 9 -0.000000356 0.000000213 0.000000432 3 9 -0.000000810 0.000001435 0.000000506 4 8 0.000000312 0.000000991 -0.000000828 5 1 0.000000298 0.000001212 -0.000000776 6 7 -0.000000566 0.000002754 -0.000000549 7 7 0.000000212 0.000001995 -0.000000820 8 7 -0.000000283 0.000001852 -0.000000236 9 7 0.000000137 -0.000000606 0.000000096 10 7 0.000000358 -0.000003419 0.000000916 11 6 -0.000000200 0.000002463 -0.000000512 12 6 -0.000000617 0.000002429 -0.000000281 13 6 -0.000000183 0.000001525 -0.000000470 14 6 -0.000000018 0.000000844 -0.000000278 15 6 -0.000000269 0.000000769 0.000000235 16 6 -0.000000201 0.000000551 0.000000065 17 6 -0.000000432 0.000000187 0.000000440 18 6 -0.000000855 0.000000582 0.000000879 19 6 -0.000000910 0.000000795 0.000000917 20 6 -0.000000605 0.000000851 0.000000524 21 6 -0.000000013 0.000000465 -0.000000309 22 6 0.000000152 -0.000000052 -0.000000115 23 6 0.000000656 -0.000000900 -0.000000571 24 6 0.000000487 -0.000000897 -0.000000178 25 6 0.000000393 -0.000001572 -0.000000014 26 6 0.000000746 -0.000002004 -0.000000265 27 6 0.000000644 -0.000002552 0.000000036 28 6 0.000000394 -0.000002483 0.000000499 29 6 0.000000144 -0.000002016 0.000000599 30 6 0.000000079 -0.000001618 0.000000419 31 6 0.000000344 -0.000003055 0.000000572 32 1 -0.000000072 0.000002634 -0.000000812 33 1 -0.000000712 0.000002491 0.000000083 34 1 0.000000061 0.000000393 -0.000000243 35 1 -0.000000951 0.000000058 0.000001176 36 1 -0.000000221 0.000000425 0.000000172 37 1 0.000000940 -0.000001223 -0.000000755 38 1 0.000000954 -0.000001967 -0.000000498 39 1 0.000000911 -0.000002851 -0.000000122 40 1 -0.000000134 -0.000002085 0.000000989 41 1 -0.000000102 -0.000001215 0.000000608 42 1 -0.000000374 0.000001459 -0.000000092 43 1 0.000000096 0.000001510 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000068 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 56 DE= -6.96D-11 DEPred=-4.35D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00217 0.00428 0.01017 0.01058 Eigenvalues --- 0.01308 0.01544 0.01583 0.01672 0.01801 Eigenvalues --- 0.01866 0.01888 0.01963 0.02028 0.02088 Eigenvalues --- 0.02107 0.02146 0.02150 0.02183 0.02200 Eigenvalues --- 0.02206 0.02223 0.02237 0.02370 0.02422 Eigenvalues --- 0.02495 0.02528 0.02549 0.02592 0.02637 Eigenvalues --- 0.03031 0.03306 0.03568 0.04743 0.05316 Eigenvalues --- 0.05827 0.06302 0.06670 0.07011 0.07447 Eigenvalues --- 0.08405 0.08923 0.09259 0.10277 0.12246 Eigenvalues --- 0.13103 0.14919 0.15764 0.15832 0.15992 Eigenvalues --- 0.15997 0.16003 0.16009 0.16055 0.16263 Eigenvalues --- 0.16416 0.16621 0.17787 0.20562 0.21205 Eigenvalues --- 0.21998 0.22307 0.22859 0.22970 0.23847 Eigenvalues --- 0.23917 0.24290 0.24430 0.24611 0.24998 Eigenvalues --- 0.25267 0.25747 0.26054 0.28367 0.28718 Eigenvalues --- 0.29820 0.29994 0.30636 0.32382 0.32722 Eigenvalues --- 0.33313 0.33872 0.34363 0.34781 0.34952 Eigenvalues --- 0.35027 0.35243 0.35269 0.35388 0.35432 Eigenvalues --- 0.35435 0.35536 0.35568 0.35691 0.35971 Eigenvalues --- 0.36197 0.36443 0.38350 0.40395 0.42075 Eigenvalues --- 0.42529 0.44016 0.45624 0.45906 0.45977 Eigenvalues --- 0.46591 0.47692 0.47866 0.48734 0.50218 Eigenvalues --- 0.50941 0.51411 0.52135 0.53338 0.53953 Eigenvalues --- 0.54465 0.56570 0.57303 0.58667 0.61263 Eigenvalues --- 0.65252 0.67496 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.02906349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08013955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 0.00001 0.00001 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.036274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602445 5.320597 7.275773 2 9 0 -1.119154 7.952037 3.828764 3 9 0 3.884853 9.618829 3.853076 4 8 0 3.103384 5.632194 4.900494 5 1 0 3.261730 5.388475 3.966752 6 7 0 5.284396 7.423973 0.958202 7 7 0 4.383141 6.024180 2.473729 8 7 0 4.961335 7.076813 3.091406 9 7 0 2.044147 7.546163 8.476809 10 7 0 -0.357385 9.391245 15.466307 11 6 0 4.599669 6.279283 1.195795 12 6 0 5.489923 7.900240 2.173464 13 6 0 4.931841 7.178746 4.542073 14 6 0 3.527081 6.935603 5.058856 15 6 0 2.413285 8.014043 4.917147 16 6 0 1.054571 7.524851 4.576876 17 6 0 0.110747 8.382449 4.145502 18 6 0 0.345732 9.813704 4.261771 19 6 0 1.634878 10.188169 4.203230 20 6 0 2.660062 9.353695 4.354597 21 6 0 3.056694 7.588232 6.290870 22 6 0 2.273399 6.928346 7.355944 23 6 0 0.972397 5.537718 8.855424 24 6 0 1.307078 6.770678 9.344711 25 6 0 0.949166 7.317502 10.667131 26 6 0 0.335739 6.520325 11.642478 27 6 0 -0.003990 7.049141 12.877418 28 6 0 0.273145 8.393222 13.154196 29 6 0 0.890774 9.198527 12.191453 30 6 0 1.224890 8.659421 10.958119 31 6 0 -0.076127 8.946281 14.435046 32 1 0 4.251031 5.616820 0.416955 33 1 0 5.997837 8.817172 2.434968 34 1 0 0.823169 6.473132 4.691274 35 1 0 -0.477187 10.450437 4.580961 36 1 0 3.682805 8.380621 6.688898 37 1 0 0.394859 4.755538 9.325769 38 1 0 0.127411 5.474652 11.443557 39 1 0 -0.477844 6.429102 13.629927 40 1 0 1.103671 10.238270 12.413242 41 1 0 1.703043 9.273207 10.204122 42 1 0 5.311341 8.158873 4.820309 43 1 0 5.575021 6.403494 4.967603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119907 0.000000 3 F 5.949709 5.274360 0.000000 4 O 2.826988 4.935595 4.195359 0.000000 5 H 3.702358 5.077700 4.277512 0.977930 0.000000 6 N 7.608723 7.037359 3.893124 4.848603 4.157620 7 N 5.593472 5.985650 3.882318 2.771393 1.972512 8 N 5.645828 6.187250 2.863705 2.968452 2.550563 9 N 2.567242 5.636979 5.391016 4.192290 5.145750 10 N 9.353927 11.750916 12.365902 11.736431 12.702753 11 C 6.846062 6.514258 4.327202 4.047516 3.203408 12 C 6.913798 6.813413 2.889791 4.275079 3.806533 13 C 4.691558 6.141769 2.743156 2.421476 2.515022 14 C 3.350700 4.912613 2.963379 1.379664 1.912252 15 C 3.670863 3.696829 2.423447 2.479863 2.918342 16 C 3.527456 2.338213 3.594319 2.807937 3.131758 17 C 4.625872 1.340982 3.982214 4.133980 4.350233 18 C 5.554416 2.408150 3.567967 5.049518 5.307799 19 C 5.756285 3.567240 2.347157 4.837312 5.073424 20 C 5.090943 4.064925 1.349790 3.787362 4.029318 21 C 2.868282 4.861278 3.279026 2.400294 3.206633 22 C 1.743979 4.999836 4.701656 2.897951 3.851574 23 C 1.714468 5.955740 7.082468 4.493496 5.400225 24 C 2.543714 6.140675 6.701862 4.926858 5.886730 25 C 3.989449 7.172436 7.768250 6.382399 7.346031 26 C 4.702340 8.075930 9.103391 7.341865 8.292121 27 C 6.078397 9.161711 10.157024 8.677259 9.634454 28 C 6.764903 9.439112 10.052730 9.151892 10.117770 29 C 6.301485 8.690691 8.869594 8.412637 9.369292 30 C 4.984974 7.538079 7.647059 7.027636 7.982920 31 C 8.198681 10.703721 11.319001 10.583012 11.549219 32 H 7.358406 6.777356 5.287447 4.628115 3.692142 33 H 7.414776 7.303607 2.668030 4.959916 4.646354 34 H 2.935173 2.589151 4.468993 2.439330 2.765501 35 H 6.156471 2.686991 4.499865 6.011494 6.322991 36 H 3.746474 5.605610 3.100947 3.329860 4.066979 37 H 2.445412 6.536582 8.110612 5.261910 6.110534 38 H 4.423786 8.104100 9.429103 7.189778 8.107650 39 H 6.777290 9.939488 11.171137 9.469069 10.413658 40 H 7.129226 9.157570 9.021925 9.036381 9.976018 41 H 4.920210 7.096159 6.724249 6.583798 7.511686 42 H 5.276460 6.509777 2.258733 3.356428 3.550292 43 H 4.720347 6.964690 3.799634 2.590057 2.717219 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188016 6.619993 6.142707 0.000000 10 N 15.690283 14.234354 13.666879 7.617399 0.000000 11 C 1.354850 1.321013 2.088108 7.819773 15.424144 12 C 1.321338 2.198802 1.341661 7.192420 14.598417 13 C 3.609510 2.431490 1.454543 4.894479 12.337341 14 C 4.487987 2.871657 2.438829 3.775484 11.376920 15 C 4.925921 3.716205 3.271741 3.609207 10.993548 16 C 5.567441 4.213623 4.203590 4.023579 11.138077 17 C 6.151764 5.158451 5.132642 4.816392 11.375300 18 C 6.404279 5.818785 5.492188 5.078671 11.234522 19 C 5.611592 5.280429 4.688498 5.040949 11.465649 20 C 4.706002 4.194322 3.475012 4.543034 11.514187 21 C 5.781608 4.333162 3.758428 2.409430 9.954669 22 C 7.088220 5.394864 5.043147 1.300228 8.874959 23 C 9.193335 7.252300 7.176653 2.307780 7.766709 24 C 9.304805 7.565040 7.249217 1.377644 6.863800 25 C 10.633384 8.977567 8.575957 2.459426 5.388839 26 C 11.809299 10.034620 9.737898 3.740650 4.831591 27 C 13.045123 11.337293 10.973662 4.879267 3.508944 28 C 13.220982 11.686608 11.179080 5.072663 2.596050 29 C 12.191755 10.803114 10.192252 4.226009 3.509945 30 C 10.862977 9.428888 8.851602 2.840321 4.833521 31 C 14.583482 13.095681 12.551857 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576360 16.185388 33 H 2.151938 3.226383 2.129342 7.331506 14.509798 34 H 5.894275 4.218112 4.477547 4.119764 11.225437 35 H 7.448470 6.903258 6.570970 5.474447 10.937414 36 H 6.026703 4.879645 4.034415 2.564790 9.715319 37 H 10.052079 8.029091 8.068972 3.350891 7.730580 38 H 11.846393 9.943392 9.782238 4.094708 5.635358 39 H 13.955852 12.175956 11.877064 5.844903 3.487276 40 H 12.514659 11.283059 10.572276 4.860807 3.489032 41 H 10.086267 8.803299 8.125967 2.466301 5.652424 42 H 3.931498 3.305285 2.069412 4.941656 12.123963 43 H 4.147425 2.789958 2.085685 5.107572 12.423482 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480940 2.538171 0.000000 14 C 4.062566 3.620602 1.516421 0.000000 15 C 4.651680 4.123887 2.679837 1.556810 0.000000 16 C 5.054786 5.058622 3.892842 2.587049 1.483643 17 C 5.768405 5.749522 4.984889 3.820854 2.456185 18 C 6.323632 5.872399 5.296600 4.363462 2.818346 19 C 5.754480 4.920970 4.476762 3.858979 2.417109 20 C 4.815819 3.857199 3.150640 2.663621 1.473780 21 C 5.482145 4.792806 2.596565 1.471410 1.575565 22 C 6.616665 6.176464 3.879161 2.616942 2.673208 23 C 8.507464 8.404650 6.080722 4.784812 4.870152 24 C 8.802696 8.378478 6.030818 4.829510 4.730009 25 C 10.203444 9.648856 7.307345 6.184192 5.974206 26 C 11.285937 10.868855 8.483716 7.328110 7.195657 27 C 12.579613 12.061595 9.687993 8.579700 8.374973 28 C 12.891505 12.166934 9.866462 8.845750 8.518977 29 C 11.965884 11.099451 8.883848 7.933781 7.525728 30 C 10.599866 9.794745 7.556424 6.562998 6.190488 31 C 14.291736 13.506351 11.228306 10.243968 9.882138 32 H 1.080276 3.135951 4.463150 4.879604 5.419936 33 H 3.151397 1.080335 2.874139 4.065677 4.433423 34 H 5.149553 5.491320 4.171491 2.767695 2.225735 35 H 7.391369 6.921413 6.321634 5.349450 3.795243 36 H 5.952347 4.887288 2.759248 2.183887 2.210241 37 H 9.278939 9.327610 7.024237 5.724513 5.841905 38 H 11.210047 10.980648 8.580034 7.379468 7.366666 39 H 13.431725 13.001117 10.602630 9.474135 9.315751 40 H 12.398657 11.382383 9.272049 8.418285 7.928034 41 H 9.924917 8.984262 6.846218 5.938457 5.481062 42 H 4.144447 2.665440 1.087237 2.176437 2.903287 43 H 3.897855 3.170915 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443702 2.736064 2.361429 1.330511 0.000000 21 C 2.636340 3.729878 4.052072 3.624840 2.650157 22 C 3.092665 4.135024 4.649204 4.579712 3.878133 23 C 4.718201 5.569408 6.307013 6.611239 6.137373 24 C 4.833714 5.573221 6.001706 6.182356 5.779601 25 C 6.094694 6.660983 6.900999 7.105838 6.849915 26 C 7.172762 7.728051 8.082158 8.395430 8.157431 27 C 8.381279 8.833868 9.055080 9.369146 9.222072 28 C 8.656507 9.010164 9.005458 9.230165 9.168033 29 C 7.798064 8.124762 7.972163 8.083612 8.035594 30 C 6.483557 6.908674 6.851742 6.937844 6.793250 31 C 10.024094 10.306675 10.218900 10.447960 10.453142 32 H 5.582372 6.220347 6.902739 6.486707 5.656893 33 H 5.540193 6.145953 6.023004 4.903243 3.887618 34 H 1.082934 2.109717 3.401741 3.833869 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331128 36 H 3.478591 4.385028 4.368150 3.693207 2.727974 37 H 5.536813 6.330116 7.157621 7.569117 7.140501 38 H 7.225943 7.856028 8.393634 8.769950 8.468451 39 H 9.246983 9.701357 9.994807 10.366137 10.219171 40 H 8.292990 8.531442 8.197635 8.227331 8.255095 41 H 5.928166 6.327380 6.119311 6.070626 5.927842 42 H 4.310606 5.248955 5.263810 4.244432 2.945126 43 H 4.673818 5.869447 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449926 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309975 7.333532 9.053367 9.471171 10.902327 33 H 5.002859 6.454077 8.788181 8.598600 9.772747 34 H 2.964927 3.067711 4.270529 4.687982 6.036530 35 H 4.858428 5.260360 6.671367 6.278340 6.992226 36 H 1.085505 2.130840 4.485783 3.910159 4.942605 37 H 4.931545 3.482846 1.080083 2.212078 2.944515 38 H 6.292703 4.840152 2.723309 2.734310 2.161994 39 H 8.227898 6.868875 5.068890 4.654642 3.406432 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470464 3.733068 4.038156 2.675449 2.146506 42 H 2.751656 4.144000 6.479124 6.199309 7.343146 43 H 3.081657 4.108570 6.086778 6.124479 7.397199 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923011 13.244617 13.629721 12.757694 11.381172 33 H 11.050480 12.173439 12.159511 11.018917 9.769853 34 H 6.968433 8.247965 8.695419 7.980290 6.649405 35 H 8.122294 8.979083 8.848475 7.833147 6.839076 36 H 6.261111 7.325508 7.309311 6.224349 4.934098 37 H 2.912921 4.246634 5.282462 5.310200 4.312055 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716030 9.741253 8.657717 7.390693 43 H 8.486323 9.700896 9.954357 9.051982 7.739453 31 32 33 34 35 31 C 0.000000 32 H 15.043819 0.000000 33 H 13.450338 4.167248 0.000000 34 H 10.092883 5.545567 6.112498 0.000000 35 H 9.976288 7.940960 7.014184 4.185935 0.000000 36 H 8.628578 6.877408 4.862702 3.975743 5.102262 37 H 6.624867 9.745709 9.765929 4.961061 7.463615 38 H 4.587227 11.773292 11.260063 6.861076 8.498189 39 H 2.673160 14.057194 13.151595 9.032945 9.902269 40 H 2.673733 13.235353 11.204390 8.595565 7.993045 41 H 4.601418 10.754071 8.888924 6.245485 6.144853 42 H 11.049344 5.193825 2.567973 4.796046 6.230217 43 H 11.315199 4.804186 3.524040 4.760389 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610013 2.252483 0.000000 39 H 8.324501 4.699809 2.461204 0.000000 40 H 6.547588 6.332082 4.958370 4.300148 0.000000 41 H 4.131945 4.784577 4.295095 4.957958 2.484111 42 H 2.488559 7.486899 8.828680 10.682516 8.926422 43 H 3.233012 6.967313 8.513353 10.567577 9.493999 41 42 43 41 H 0.000000 42 H 6.576244 0.000000 43 H 7.116782 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266043 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3957844315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000058 0.000029 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000915 0.000000003 -0.000000672 2 9 -0.000000440 0.000000188 0.000000355 3 9 -0.000000851 0.000001498 0.000000522 4 8 0.000000301 0.000000851 -0.000000214 5 1 0.000000290 0.000001257 -0.000001169 6 7 -0.000000682 0.000002512 0.000000243 7 7 -0.000000420 0.000002112 -0.000000697 8 7 -0.000000253 0.000001877 -0.000000666 9 7 0.000000232 -0.000000563 -0.000000186 10 7 0.000000346 -0.000003496 0.000000680 11 6 0.000000020 0.000002374 -0.000001097 12 6 -0.000000247 0.000002726 -0.000000161 13 6 0.000000127 0.000001465 -0.000000152 14 6 -0.000000191 0.000000767 -0.000000348 15 6 -0.000000399 0.000000969 0.000000138 16 6 0.000000051 0.000000267 0.000000128 17 6 -0.000000502 0.000000699 0.000000467 18 6 -0.000000830 0.000000202 0.000000910 19 6 -0.000000943 0.000000430 0.000000996 20 6 -0.000000627 0.000001138 0.000000333 21 6 -0.000000027 0.000000430 -0.000000082 22 6 0.000000141 -0.000000096 -0.000000429 23 6 0.000000526 -0.000001046 -0.000000320 24 6 0.000000414 -0.000001184 -0.000000284 25 6 0.000000434 -0.000001636 0.000000082 26 6 0.000000584 -0.000002000 0.000000126 27 6 0.000000802 -0.000002740 -0.000000254 28 6 0.000000382 -0.000002416 0.000000485 29 6 0.000000109 -0.000002170 0.000000462 30 6 0.000000166 -0.000001207 0.000000581 31 6 0.000000368 -0.000002938 0.000000745 32 1 -0.000000160 0.000002674 -0.000000851 33 1 -0.000000756 0.000002359 -0.000000060 34 1 0.000000045 0.000000430 -0.000000197 35 1 -0.000000959 0.000000195 0.000001169 36 1 -0.000000217 0.000000414 0.000000074 37 1 0.000000902 -0.000001262 -0.000000776 38 1 0.000000935 -0.000002037 -0.000000516 39 1 0.000000902 -0.000002911 -0.000000118 40 1 -0.000000164 -0.000001989 0.000000946 41 1 -0.000000171 -0.000001179 0.000000643 42 1 -0.000000232 0.000001485 -0.000000151 43 1 0.000000078 0.000001551 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000117 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 57 DE= 6.00D-11 DEPred=-5.04D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00269 0.00370 0.01024 0.01060 Eigenvalues --- 0.01312 0.01558 0.01587 0.01672 0.01801 Eigenvalues --- 0.01864 0.01887 0.01961 0.02026 0.02087 Eigenvalues --- 0.02107 0.02145 0.02150 0.02183 0.02201 Eigenvalues --- 0.02206 0.02224 0.02239 0.02365 0.02419 Eigenvalues --- 0.02498 0.02535 0.02549 0.02585 0.02633 Eigenvalues --- 0.03113 0.03314 0.03588 0.04653 0.05296 Eigenvalues --- 0.05821 0.06313 0.06649 0.07006 0.07421 Eigenvalues --- 0.08410 0.08853 0.09231 0.10285 0.12442 Eigenvalues --- 0.13076 0.14883 0.15757 0.15827 0.15991 Eigenvalues --- 0.15996 0.16002 0.16008 0.16050 0.16257 Eigenvalues --- 0.16352 0.16623 0.17797 0.20690 0.21242 Eigenvalues --- 0.22002 0.22302 0.22850 0.22947 0.23842 Eigenvalues --- 0.23918 0.24305 0.24438 0.24625 0.25001 Eigenvalues --- 0.25290 0.25620 0.26067 0.28462 0.28800 Eigenvalues --- 0.29869 0.30114 0.30897 0.32451 0.32783 Eigenvalues --- 0.33269 0.33672 0.34364 0.34789 0.34950 Eigenvalues --- 0.35027 0.35245 0.35267 0.35378 0.35423 Eigenvalues --- 0.35435 0.35528 0.35576 0.35686 0.35980 Eigenvalues --- 0.36199 0.36280 0.38475 0.40158 0.42061 Eigenvalues --- 0.42525 0.44151 0.45537 0.45797 0.46125 Eigenvalues --- 0.46634 0.47747 0.48312 0.48698 0.50171 Eigenvalues --- 0.51036 0.51444 0.52217 0.53351 0.53887 Eigenvalues --- 0.54486 0.56497 0.57261 0.58672 0.61099 Eigenvalues --- 0.65139 0.67440 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.46156854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08168001D-03 Quartic linear search produced a step of -0.79219. Iteration 1 RMS(Cart)= 0.00003784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 -0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 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2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88739 -0.00000 -0.00000 0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 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0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.026060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602503 5.320570 7.275796 2 9 0 -1.119150 7.952036 3.828813 3 9 0 3.884860 9.618819 3.853076 4 8 0 3.103392 5.632183 4.900493 5 1 0 3.261701 5.388482 3.966740 6 7 0 5.284394 7.423988 0.958189 7 7 0 4.383066 6.024226 2.473700 8 7 0 4.961322 7.076817 3.091389 9 7 0 2.044159 7.546156 8.476811 10 7 0 -0.357450 9.391275 15.466272 11 6 0 4.599604 6.279333 1.195769 12 6 0 5.489953 7.900228 2.173457 13 6 0 4.931848 7.178733 4.542058 14 6 0 3.527094 6.935590 5.058857 15 6 0 2.413299 8.014036 4.917162 16 6 0 1.054581 7.524846 4.576906 17 6 0 0.110754 8.382445 4.145539 18 6 0 0.345743 9.813700 4.261804 19 6 0 1.634889 10.188161 4.203252 20 6 0 2.660074 9.353687 4.354609 21 6 0 3.056720 7.588218 6.290877 22 6 0 2.273428 6.928331 7.355954 23 6 0 0.972442 5.537696 8.855442 24 6 0 1.307099 6.770667 9.344717 25 6 0 0.949169 7.317500 10.667128 26 6 0 0.335742 6.520326 11.642477 27 6 0 -0.004004 7.049150 12.877408 28 6 0 0.273114 8.393236 13.154177 29 6 0 0.890743 9.198539 12.191432 30 6 0 1.224876 8.659425 10.958106 31 6 0 -0.076177 8.946305 14.435018 32 1 0 4.250925 5.616901 0.416921 33 1 0 5.997919 8.817128 2.434970 34 1 0 0.823176 6.473128 4.691310 35 1 0 -0.477172 10.450435 4.581000 36 1 0 3.682839 8.380601 6.688902 37 1 0 0.394915 4.755511 9.325792 38 1 0 0.127425 5.474649 11.443564 39 1 0 -0.477859 6.429113 13.629920 40 1 0 1.103627 10.238287 12.413213 41 1 0 1.703030 9.273209 10.204108 42 1 0 5.311355 8.158856 4.820300 43 1 0 5.575029 6.403474 4.967573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826984 4.935594 4.195359 0.000000 5 H 3.702351 5.077666 4.277499 0.977930 0.000000 6 N 7.608735 7.037378 3.893115 4.848618 4.157638 7 N 5.593460 5.985580 3.882266 2.771388 1.972511 8 N 5.645825 6.187241 2.863688 2.968456 2.550575 9 N 2.567242 5.636945 5.391014 4.192292 5.145746 10 N 9.353927 11.750833 12.365892 11.736434 12.702750 11 C 6.846063 6.514216 4.327159 4.047522 3.203417 12 C 6.913810 6.813453 2.889810 4.275094 3.806553 13 C 4.691549 6.141767 2.743154 2.421476 2.515032 14 C 3.350696 4.912612 2.963380 1.379664 1.912249 15 C 3.670873 3.696830 2.423448 2.479864 2.918325 16 C 3.527473 2.338213 3.594320 2.807937 3.131730 17 C 4.625895 1.340982 3.982215 4.133979 4.350202 18 C 5.554441 2.408149 3.567967 5.049518 5.307771 19 C 5.756303 3.567239 2.347156 4.837311 5.073399 20 C 5.090955 4.064926 1.349790 3.787362 4.029299 21 C 2.868282 4.861278 3.279029 2.400295 3.206629 22 C 1.743979 4.999829 4.701658 2.897952 3.851569 23 C 1.714468 5.955737 7.082472 4.493495 5.400220 24 C 2.543713 6.140645 6.701861 4.926859 5.886726 25 C 3.989449 7.172387 7.768246 6.382401 7.346027 26 C 4.702340 8.075881 9.103388 7.341869 8.292120 27 C 6.078397 9.161650 10.157019 8.677262 9.634452 28 C 6.764903 9.439040 10.052723 9.151895 10.117767 29 C 6.301485 8.690618 8.869585 8.412639 9.369287 30 C 4.984974 7.538016 7.647052 7.027638 7.982915 31 C 8.198681 10.703642 11.318992 10.583016 11.549215 32 H 7.358405 6.777284 5.287392 4.628119 3.692147 33 H 7.414796 7.303688 2.668099 4.959936 4.646378 34 H 2.935185 2.589151 4.468995 2.439330 2.765477 35 H 6.156500 2.686991 4.499865 6.011495 6.322963 36 H 3.746470 5.605612 3.100952 3.329860 4.066978 37 H 2.445412 6.536585 8.110616 5.261907 6.110528 38 H 4.423785 8.104063 9.429102 7.189782 8.107651 39 H 6.777289 9.939429 11.171133 9.469073 10.413657 40 H 7.129226 9.157490 9.021915 9.036383 9.976012 41 H 4.920210 7.096097 6.724242 6.583799 7.511679 42 H 5.276449 6.509779 2.258739 3.356428 3.550299 43 H 4.720333 6.964687 3.799634 2.590054 2.717234 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619977 6.142710 0.000000 10 N 15.690287 14.234340 13.666886 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819764 15.424132 12 C 1.321338 2.198801 1.341661 7.192435 14.598434 13 C 3.609509 2.431492 1.454543 4.894489 12.337361 14 C 4.487996 2.871639 2.438829 3.775486 11.376923 15 C 4.925932 3.716158 3.271734 3.609193 10.993524 16 C 5.567459 4.213568 4.203584 4.023553 11.138029 17 C 6.151780 5.158381 5.132632 4.816363 11.375234 18 C 6.404285 5.818712 5.492174 5.078647 11.234458 19 C 5.611592 5.280358 4.688481 5.040932 11.465604 20 C 4.706002 4.194261 3.474997 4.543024 11.514162 21 C 5.781614 4.333140 3.758425 2.409430 9.954670 22 C 7.088228 5.394847 5.043147 1.300228 8.874958 23 C 9.193347 7.252289 7.176654 2.307780 7.766709 24 C 9.304814 7.565026 7.249220 1.377644 6.863800 25 C 10.633391 8.977554 8.575962 2.459426 5.388839 26 C 11.809309 10.034612 9.737905 3.740650 4.831591 27 C 13.045131 11.337284 10.973669 4.879267 3.508944 28 C 13.220987 11.686595 11.179086 5.072662 2.596050 29 C 12.191757 10.803096 10.192257 4.226009 3.509945 30 C 10.862980 9.428870 8.851605 2.840321 4.833521 31 C 14.583486 13.095668 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576343 16.185363 33 H 2.151938 3.226383 2.129342 7.331536 14.509831 34 H 5.894302 4.218071 4.477549 4.119733 11.225385 35 H 7.448475 6.903185 6.570956 5.474421 10.937335 36 H 6.026704 4.879627 4.034411 2.564797 9.715329 37 H 10.052092 8.029082 8.068972 3.350892 7.730580 38 H 11.846406 9.943388 9.782245 4.094708 5.635357 39 H 13.955862 12.175950 11.877072 5.844903 3.487276 40 H 12.514658 11.283038 10.572280 4.860806 3.489032 41 H 10.086267 8.803277 8.125969 2.466300 5.652424 42 H 3.931495 3.305283 2.069411 4.941664 12.123982 43 H 4.147418 2.789983 2.085688 5.107594 12.423524 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620618 1.516421 0.000000 15 C 4.651654 4.123914 2.679836 1.556811 0.000000 16 C 5.054758 5.058657 3.892841 2.587048 1.483643 17 C 5.768362 5.749559 4.984887 3.820853 2.456185 18 C 6.323579 5.872433 5.296598 4.363462 2.818346 19 C 5.754426 4.920998 4.476760 3.858978 2.417108 20 C 4.815776 3.857225 3.150638 2.663621 1.473780 21 C 5.482134 4.792820 2.596565 1.471410 1.575565 22 C 6.616658 6.176479 3.879163 2.616942 2.673205 23 C 8.507463 8.404664 6.080722 4.784811 4.870151 24 C 8.802690 8.378493 6.030826 4.829511 4.729999 25 C 10.203436 9.648872 7.307357 6.184194 5.974190 26 C 11.285935 10.868872 8.483728 7.328113 7.195643 27 C 12.579608 12.061612 9.688008 8.579703 8.374956 28 C 12.891495 12.166951 9.866479 8.845752 8.518955 29 C 11.965869 11.099467 8.883865 7.933783 7.525704 30 C 10.599852 9.794760 7.556438 6.562999 6.190467 31 C 14.291724 13.506367 11.228325 10.243970 9.882115 32 H 1.080276 3.135951 4.463152 4.879594 5.419898 33 H 3.151397 1.080335 2.874137 4.065703 4.433479 34 H 5.149541 5.491358 4.171491 2.767694 2.225735 35 H 7.391315 6.921446 6.321633 5.349451 3.795243 36 H 5.952336 4.887297 2.759248 2.183887 2.210241 37 H 9.278940 9.327623 7.024235 5.724511 5.841907 38 H 11.210049 10.980666 8.580044 7.379470 7.366656 39 H 13.431723 13.001134 10.602645 9.474138 9.315735 40 H 12.398638 11.382398 9.272067 8.418287 7.928008 41 H 9.924898 8.984276 6.846232 5.938457 5.481039 42 H 4.144445 2.665438 1.087237 2.176437 2.903288 43 H 3.897867 3.170898 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052075 3.624843 2.650159 22 C 3.092657 4.135018 4.649203 4.579711 3.878133 23 C 4.718197 5.569407 6.307017 6.611243 6.137376 24 C 4.833692 5.573197 6.001688 6.182344 5.779595 25 C 6.094662 6.660944 6.900965 7.105814 6.849901 26 C 7.172732 7.728013 8.082125 8.395408 8.157419 27 C 8.381243 8.833821 9.055037 9.369117 9.222056 28 C 8.656464 9.010107 9.005404 9.230127 9.168012 29 C 7.798019 8.124702 7.972105 8.083571 8.035571 30 C 6.483517 6.908622 6.851693 6.937810 6.793230 31 C 10.024047 10.306612 10.218839 10.447918 10.453118 32 H 5.582324 6.220277 6.902658 6.486629 5.656833 33 H 5.540260 6.146032 6.023087 4.903324 3.887688 34 H 1.082934 2.109716 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368157 3.693214 2.727979 37 H 5.536812 6.330120 7.157630 7.569124 7.140506 38 H 7.225920 7.855999 8.393611 8.769935 8.468443 39 H 9.246949 9.701312 9.994766 10.366109 10.219156 40 H 8.292941 8.531376 8.197569 8.227285 8.255068 41 H 5.928125 6.327327 6.119260 6.070589 5.927820 42 H 4.310608 5.248957 5.263814 4.244435 2.945129 43 H 4.673816 5.869444 6.282769 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309958 7.333520 9.053361 9.471158 10.902310 33 H 5.002888 6.454104 8.788205 8.598628 9.772778 34 H 2.964921 3.067697 4.270516 4.687953 6.036492 35 H 4.858432 5.260360 6.671375 6.278321 6.992187 36 H 1.085505 2.130841 4.485783 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406432 40 H 6.951291 6.156307 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751655 4.144000 6.479122 6.199314 7.343156 43 H 3.081661 4.108577 6.086781 6.124496 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244603 13.629699 12.757666 11.381147 33 H 11.050509 12.173469 12.159543 11.018950 9.769885 34 H 6.968396 8.247923 8.695372 7.980241 6.649360 35 H 8.122256 8.979032 8.848410 7.833078 6.839018 36 H 6.261117 7.325516 7.309320 6.224359 4.934108 37 H 2.912920 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601373 9.716043 9.741269 8.657733 7.390707 43 H 8.486350 9.700928 9.954394 9.052020 7.739486 31 32 33 34 35 31 C 0.000000 32 H 15.043795 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092833 5.545538 6.112558 0.000000 35 H 9.976215 7.940876 7.014267 4.185934 0.000000 36 H 8.628588 6.877391 4.862725 3.975739 5.102270 37 H 6.624867 9.745706 9.765952 4.961052 7.463628 38 H 4.587226 11.773289 11.260090 6.861046 8.498162 39 H 2.673160 14.057184 13.151624 9.032905 9.902221 40 H 2.673733 13.235321 11.204424 8.595514 7.992965 41 H 4.601418 10.754040 8.888958 6.245441 6.144793 42 H 11.049361 5.193822 2.567974 4.796047 6.230221 43 H 11.315239 4.804204 3.524009 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610017 2.252480 0.000000 39 H 8.324508 4.699808 2.461204 0.000000 40 H 6.547600 6.332083 4.958371 4.300149 0.000000 41 H 4.131956 4.784579 4.295095 4.957958 2.484111 42 H 2.488556 7.486895 8.828688 10.682528 8.926441 43 H 3.233016 6.967312 8.513376 10.567609 9.494040 41 42 43 41 H 0.000000 42 H 6.576259 0.000000 43 H 7.116815 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971785636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000016 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000056 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2373 1522. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000546 -0.000000201 -0.000000775 2 9 -0.000000469 0.000000127 0.000000386 3 9 -0.000000927 0.000001416 0.000000561 4 8 0.000000137 0.000000912 -0.000000672 5 1 0.000000405 0.000001195 -0.000000848 6 7 -0.000000561 0.000002690 -0.000000490 7 7 0.000000192 0.000001942 -0.000000733 8 7 -0.000000343 0.000001768 -0.000000441 9 7 0.000000244 -0.000000593 0.000000034 10 7 0.000000359 -0.000003453 0.000000797 11 6 -0.000000169 0.000002445 -0.000000539 12 6 -0.000000658 0.000002575 -0.000000096 13 6 -0.000000153 0.000001474 -0.000000305 14 6 0.000000104 0.000001191 -0.000000425 15 6 -0.000000376 0.000000501 0.000000070 16 6 -0.000000182 0.000000474 0.000000128 17 6 -0.000000381 0.000000551 0.000000464 18 6 -0.000000826 0.000000265 0.000000904 19 6 -0.000000984 0.000000784 0.000000880 20 6 -0.000000417 0.000001052 0.000000466 21 6 -0.000000072 0.000000389 0.000000048 22 6 0.000000253 -0.000000112 -0.000000267 23 6 0.000000732 -0.000000953 -0.000000496 24 6 0.000000407 -0.000001023 -0.000000237 25 6 0.000000417 -0.000001545 0.000000057 26 6 0.000000678 -0.000001995 -0.000000165 27 6 0.000000734 -0.000002416 0.000000027 28 6 0.000000386 -0.000002510 0.000000422 29 6 0.000000050 -0.000002102 0.000000739 30 6 0.000000129 -0.000001544 0.000000468 31 6 0.000000382 -0.000003047 0.000000596 32 1 -0.000000068 0.000002673 -0.000000861 33 1 -0.000000768 0.000002505 0.000000014 34 1 0.000000084 0.000000385 -0.000000259 35 1 -0.000000925 0.000000141 0.000001205 36 1 -0.000000267 0.000000514 0.000000078 37 1 0.000000926 -0.000001247 -0.000000779 38 1 0.000000930 -0.000002007 -0.000000508 39 1 0.000000906 -0.000002881 -0.000000150 40 1 -0.000000142 -0.000002075 0.000000947 41 1 -0.000000121 -0.000001174 0.000000590 42 1 -0.000000245 0.000001438 -0.000000140 43 1 0.000000055 0.000001473 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000060 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 58 DE= -3.32D-11 DEPred=-3.03D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00221 0.00474 0.01017 0.01049 Eigenvalues --- 0.01315 0.01544 0.01572 0.01670 0.01801 Eigenvalues --- 0.01871 0.01888 0.01959 0.02031 0.02089 Eigenvalues --- 0.02107 0.02147 0.02150 0.02183 0.02200 Eigenvalues --- 0.02206 0.02223 0.02238 0.02372 0.02435 Eigenvalues --- 0.02498 0.02512 0.02553 0.02589 0.02632 Eigenvalues --- 0.03021 0.03309 0.03576 0.04777 0.05308 Eigenvalues --- 0.05834 0.06335 0.06686 0.07046 0.07500 Eigenvalues --- 0.08404 0.08935 0.09244 0.10342 0.12175 Eigenvalues --- 0.13118 0.14998 0.15772 0.15824 0.15992 Eigenvalues --- 0.15998 0.16003 0.16009 0.16074 0.16272 Eigenvalues --- 0.16415 0.16739 0.17781 0.20566 0.21230 Eigenvalues --- 0.21996 0.22297 0.22866 0.22985 0.23846 Eigenvalues --- 0.23918 0.24354 0.24432 0.24636 0.24994 Eigenvalues --- 0.25306 0.25898 0.26108 0.28423 0.28786 Eigenvalues --- 0.29764 0.29906 0.30695 0.32464 0.32621 Eigenvalues --- 0.33268 0.33521 0.34386 0.34795 0.34940 Eigenvalues --- 0.35029 0.35245 0.35273 0.35383 0.35425 Eigenvalues --- 0.35435 0.35533 0.35578 0.35691 0.35975 Eigenvalues --- 0.36204 0.36327 0.38467 0.40437 0.42126 Eigenvalues --- 0.42529 0.43868 0.45530 0.45851 0.46130 Eigenvalues --- 0.46602 0.47744 0.48158 0.48891 0.50119 Eigenvalues --- 0.51037 0.51445 0.52219 0.53427 0.54000 Eigenvalues --- 0.54566 0.56470 0.57121 0.58694 0.60887 Eigenvalues --- 0.65070 0.67426 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.03774705D-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: 0.42765 0.57235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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-0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.310319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602473 5.320587 7.275783 2 9 0 -1.119151 7.952045 3.828784 3 9 0 3.884860 9.618825 3.853074 4 8 0 3.103384 5.632191 4.900496 5 1 0 3.261714 5.388479 3.966749 6 7 0 5.284394 7.423973 0.958197 7 7 0 4.383104 6.024197 2.473717 8 7 0 4.961329 7.076810 3.091399 9 7 0 2.044152 7.546162 8.476810 10 7 0 -0.357420 9.391255 15.466291 11 6 0 4.599637 6.279300 1.195784 12 6 0 5.489937 7.900229 2.173461 13 6 0 4.931844 7.178738 4.542067 14 6 0 3.527086 6.935599 5.058857 15 6 0 2.413293 8.014043 4.917153 16 6 0 1.054576 7.524854 4.576889 17 6 0 0.110751 8.382454 4.145518 18 6 0 0.345740 9.813708 4.261785 19 6 0 1.634887 10.188168 4.203239 20 6 0 2.660070 9.353694 4.354600 21 6 0 3.056706 7.588229 6.290873 22 6 0 2.273412 6.928342 7.355948 23 6 0 0.972420 5.537709 8.855432 24 6 0 1.307088 6.770674 9.344714 25 6 0 0.949169 7.317501 10.667130 26 6 0 0.335751 6.520321 11.642481 27 6 0 -0.003987 7.049140 12.877417 28 6 0 0.273129 8.393226 13.154188 29 6 0 0.890749 9.198533 12.191441 30 6 0 1.224874 8.659426 10.958111 31 6 0 -0.076153 8.946289 14.435033 32 1 0 4.250980 5.616851 0.416942 33 1 0 5.997875 8.817146 2.434967 34 1 0 0.823171 6.473136 4.691290 35 1 0 -0.477175 10.450444 4.580979 36 1 0 3.682821 8.380615 6.688899 37 1 0 0.394886 4.755526 9.325779 38 1 0 0.127437 5.474644 11.443565 39 1 0 -0.477833 6.429098 13.629930 40 1 0 1.103630 10.238282 12.413224 41 1 0 1.703020 9.273214 10.204111 42 1 0 5.311351 8.158862 4.820304 43 1 0 5.575022 6.403481 4.967591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702350 5.077685 4.277506 0.977930 0.000000 6 N 7.608724 7.037366 3.893120 4.848609 4.157626 7 N 5.593462 5.985617 3.882296 2.771390 1.972510 8 N 5.645822 6.187246 2.863699 2.968453 2.550567 9 N 2.567241 5.636965 5.391018 4.192288 5.145746 10 N 9.353926 11.750878 12.365903 11.736429 12.702749 11 C 6.846058 6.514239 4.327184 4.047519 3.203411 12 C 6.913799 6.813430 2.889800 4.275085 3.806540 13 C 4.691550 6.141769 2.743157 2.421475 2.515026 14 C 3.350695 4.912613 2.963380 1.379664 1.912251 15 C 3.670868 3.696830 2.423448 2.479863 2.918334 16 C 3.527466 2.338214 3.594319 2.807937 3.131745 17 C 4.625886 1.340982 3.982215 4.133980 4.350219 18 C 5.554430 2.408149 3.567968 5.049518 5.307786 19 C 5.756294 3.567238 2.347157 4.837311 5.073412 20 C 5.090950 4.064925 1.349790 3.787362 4.029309 21 C 2.868282 4.861278 3.279028 2.400294 3.206631 22 C 1.743978 4.999834 4.701658 2.897949 3.851570 23 C 1.714468 5.955744 7.082472 4.493491 5.400219 24 C 2.543713 6.140665 6.701864 4.926855 5.886725 25 C 3.989449 7.172417 7.768252 6.382396 7.346026 26 C 4.702340 8.075917 9.103393 7.341862 8.292116 27 C 6.078397 9.161691 10.157026 8.677256 9.634449 28 C 6.764902 9.439081 10.052732 9.151890 10.117766 29 C 6.301485 8.690654 8.869595 8.412636 9.369288 30 C 4.984973 7.538047 7.647060 7.027635 7.982917 31 C 8.198680 10.703686 11.319002 10.583010 11.549214 32 H 7.358401 6.777323 5.287424 4.628117 3.692145 33 H 7.414782 7.303642 2.668061 4.959924 4.646363 34 H 2.935181 2.589151 4.468994 2.439330 2.765489 35 H 6.156487 2.686992 4.499865 6.011494 6.322979 36 H 3.746472 5.605611 3.100950 3.329860 4.066978 37 H 2.445412 6.536589 8.110616 5.261904 6.110526 38 H 4.423785 8.104098 9.429105 7.189774 8.107645 39 H 6.777289 9.939473 11.171139 9.469065 10.413653 40 H 7.129226 9.157525 9.021925 9.036381 9.976014 41 H 4.920210 7.096121 6.724250 6.583798 7.511683 42 H 5.276453 6.509780 2.258739 3.356429 3.550295 43 H 4.720334 6.964689 3.799636 2.590054 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619984 6.142708 0.000000 10 N 15.690286 14.234347 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424139 12 C 1.321338 2.198802 1.341661 7.192427 14.598427 13 C 3.609509 2.431491 1.454543 4.894484 12.337351 14 C 4.487990 2.871649 2.438828 3.775484 11.376921 15 C 4.925926 3.716184 3.271738 3.609201 10.993538 16 C 5.567448 4.213597 4.203587 4.023568 11.138055 17 C 6.151771 5.158419 5.132638 4.816380 11.375271 18 C 6.404282 5.818753 5.492182 5.078661 11.234495 19 C 5.611593 5.280397 4.688491 5.040943 11.465632 20 C 4.706002 4.194296 3.475006 4.543032 11.514180 21 C 5.781610 4.333152 3.758427 2.409430 9.954670 22 C 7.088222 5.394855 5.043146 1.300228 8.874958 23 C 9.193337 7.252291 7.176650 2.307781 7.766708 24 C 9.304807 7.565031 7.249217 1.377644 6.863800 25 C 10.633386 8.977559 8.575958 2.459426 5.388838 26 C 11.809301 10.034612 9.737898 3.740650 4.831591 27 C 13.045125 11.337285 10.973663 4.879267 3.508944 28 C 13.220985 11.686601 11.179083 5.072663 2.596050 29 C 12.191758 10.803107 10.192257 4.226010 3.509945 30 C 10.862980 9.428880 8.851606 2.840322 4.833520 31 C 14.583485 13.095674 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576352 16.185376 33 H 2.151938 3.226384 2.129343 7.331520 14.509817 34 H 5.894284 4.218092 4.477547 4.119750 11.225412 35 H 7.448474 6.903226 6.570965 5.474436 10.937379 36 H 6.026703 4.879637 4.034414 2.564794 9.715326 37 H 10.052081 8.029082 8.068968 3.350892 7.730579 38 H 11.846394 9.943384 9.782236 4.094707 5.635357 39 H 13.955854 12.175949 11.877064 5.844903 3.487276 40 H 12.514662 11.283052 10.572283 4.860807 3.489032 41 H 10.086271 8.803292 8.125973 2.466302 5.652423 42 H 3.931496 3.305284 2.069411 4.941662 12.123977 43 H 4.147422 2.789969 2.085687 5.107581 12.423501 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620608 1.516421 0.000000 15 C 4.651669 4.123899 2.679837 1.556810 0.000000 16 C 5.054773 5.058636 3.892842 2.587049 1.483643 17 C 5.768386 5.749538 4.984889 3.820854 2.456185 18 C 6.323610 5.872415 5.296600 4.363462 2.818346 19 C 5.754457 4.920983 4.476762 3.858978 2.417108 20 C 4.815801 3.857210 3.150640 2.663621 1.473781 21 C 5.482140 4.792811 2.596565 1.471410 1.575565 22 C 6.616660 6.176469 3.879161 2.616941 2.673207 23 C 8.507460 8.404654 6.080719 4.784810 4.870153 24 C 8.802692 8.378484 6.030820 4.829509 4.730005 25 C 10.203439 9.648863 7.307350 6.184192 5.974200 26 C 11.285933 10.868860 8.483718 7.328109 7.195653 27 C 12.579608 12.061601 9.687997 8.579700 8.374967 28 C 12.891500 12.166943 9.866471 8.845750 8.518969 29 C 11.965879 11.099462 8.883859 7.933783 7.525718 30 C 10.599861 9.794755 7.556434 6.562999 6.190479 31 C 14.291731 13.506360 11.228315 10.243969 9.882129 32 H 1.080276 3.135951 4.463152 4.879600 5.419920 33 H 3.151397 1.080335 2.874139 4.065688 4.433447 34 H 5.149547 5.491335 4.171491 2.767695 2.225735 35 H 7.391347 6.921428 6.321635 5.349450 3.795243 36 H 5.952343 4.887292 2.759249 2.183887 2.210240 37 H 9.278935 9.327612 7.024233 5.724510 5.841907 38 H 11.210043 10.980652 8.580032 7.379465 7.366664 39 H 13.431720 13.001122 10.602633 9.474134 9.315747 40 H 12.398652 11.382396 9.272063 8.418288 7.928022 41 H 9.924911 8.984273 6.846231 5.938460 5.481051 42 H 4.144446 2.665438 1.087237 2.176438 2.903290 43 H 3.897861 3.170908 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650158 22 C 3.092662 4.135022 4.649204 4.579711 3.878134 23 C 4.718202 5.569411 6.307019 6.611244 6.137377 24 C 4.833705 5.573213 6.001701 6.182353 5.779601 25 C 6.094682 6.660968 6.900987 7.105831 6.849912 26 C 7.172753 7.728042 8.082151 8.395426 8.157430 27 C 8.381266 8.833853 9.055068 9.369139 9.222070 28 C 8.656488 9.010140 9.005436 9.230152 9.168028 29 C 7.798041 8.124732 7.972134 8.083594 8.035586 30 C 6.483537 6.908648 6.851717 6.937829 6.793243 31 C 10.024073 10.306647 10.218874 10.447945 10.453135 32 H 5.582350 6.220316 6.902704 6.486673 5.656867 33 H 5.540222 6.145988 6.023041 4.903280 3.887649 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727976 37 H 5.536815 6.330122 7.157629 7.569123 7.140506 38 H 7.225939 7.856026 8.393635 8.769952 8.468453 39 H 9.246973 9.701345 9.994798 10.366132 10.219170 40 H 8.292964 8.531406 8.197599 8.227309 8.255085 41 H 5.928142 6.327348 6.119280 6.070605 5.927832 42 H 4.310609 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309968 7.333525 9.053361 9.471163 10.902318 33 H 5.002872 6.454089 8.788190 8.598612 9.772762 34 H 2.964925 3.067705 4.270525 4.687970 6.036513 35 H 4.858429 5.260360 6.671375 6.278334 6.992212 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951293 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733069 4.038157 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199312 7.343153 43 H 3.081659 4.108571 6.086774 6.124483 7.397209 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923004 13.244608 13.629710 12.757682 11.381161 33 H 11.050492 12.173453 12.159528 11.018938 9.769872 34 H 6.968419 8.247948 8.695398 7.980265 6.649382 35 H 8.122286 8.979068 8.848448 7.833111 6.839045 36 H 6.261114 7.325512 7.309317 6.224357 4.934107 37 H 2.912921 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601367 9.716037 9.741265 8.657731 7.390706 43 H 8.486329 9.700905 9.954372 9.052003 7.739471 31 32 33 34 35 31 C 0.000000 32 H 15.043807 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092859 5.545552 6.112523 0.000000 35 H 9.976257 7.940924 7.014222 4.185935 0.000000 36 H 8.628584 6.877401 4.862713 3.975742 5.102263 37 H 6.624866 9.745702 9.765937 4.961058 7.463626 38 H 4.587227 11.773286 11.260072 6.861068 8.498190 39 H 2.673161 14.057186 13.151607 9.032930 9.902259 40 H 2.673733 13.235340 11.204413 8.595537 7.992999 41 H 4.601417 10.754059 8.888947 6.245460 6.144814 42 H 11.049356 5.193824 2.567973 4.796048 6.230221 43 H 11.315216 4.804194 3.524028 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610013 2.252483 0.000000 39 H 8.324504 4.699808 2.461204 0.000000 40 H 6.547599 6.332081 4.958371 4.300149 0.000000 41 H 4.131956 4.784578 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828680 10.682521 8.926441 43 H 3.233015 6.967307 8.513352 10.567584 9.494024 41 42 43 41 H 0.000000 42 H 6.576261 0.000000 43 H 7.116805 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964153810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000037 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3232 3124. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2237 2146. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000540 -0.000000295 -0.000000653 2 9 -0.000000322 0.000000184 0.000000447 3 9 -0.000000707 0.000001417 0.000000470 4 8 0.000000379 0.000000856 -0.000000890 5 1 0.000000245 0.000001265 -0.000000703 6 7 -0.000000451 0.000002806 -0.000000272 7 7 -0.000000061 0.000001926 -0.000000659 8 7 -0.000000213 0.000002140 -0.000000470 9 7 0.000000130 -0.000000469 -0.000000012 10 7 0.000000330 -0.000003415 0.000000846 11 6 -0.000000259 0.000002585 -0.000000729 12 6 -0.000000433 0.000002215 -0.000000306 13 6 -0.000000116 0.000001499 -0.000000415 14 6 -0.000000090 0.000000853 -0.000000292 15 6 -0.000000173 0.000000785 0.000000083 16 6 -0.000000242 0.000000492 0.000000090 17 6 -0.000000553 0.000000339 0.000000454 18 6 -0.000000740 0.000000481 0.000000899 19 6 -0.000000896 0.000000707 0.000000890 20 6 -0.000000854 0.000000973 0.000000599 21 6 -0.000000096 0.000000485 -0.000000070 22 6 0.000000245 -0.000000182 -0.000000194 23 6 0.000000763 -0.000000944 -0.000000622 24 6 0.000000414 -0.000001048 -0.000000170 25 6 0.000000430 -0.000001484 0.000000007 26 6 0.000000725 -0.000002047 -0.000000184 27 6 0.000000666 -0.000002428 0.000000091 28 6 0.000000352 -0.000002544 0.000000447 29 6 0.000000067 -0.000002032 0.000000691 30 6 0.000000105 -0.000001586 0.000000411 31 6 0.000000383 -0.000003066 0.000000611 32 1 -0.000000126 0.000002646 -0.000000827 33 1 -0.000000742 0.000002371 0.000000063 34 1 0.000000075 0.000000360 -0.000000236 35 1 -0.000000934 0.000000072 0.000001171 36 1 -0.000000207 0.000000453 0.000000123 37 1 0.000000944 -0.000001220 -0.000000765 38 1 0.000000965 -0.000001994 -0.000000505 39 1 0.000000933 -0.000002855 -0.000000148 40 1 -0.000000159 -0.000002082 0.000000961 41 1 -0.000000108 -0.000001198 0.000000581 42 1 -0.000000339 0.000001509 -0.000000105 43 1 0.000000131 0.000001468 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000037 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 59 DE= -1.68D-11 DEPred=-4.31D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00283 0.00341 0.01020 0.01059 Eigenvalues --- 0.01303 0.01547 0.01587 0.01674 0.01801 Eigenvalues --- 0.01867 0.01887 0.01966 0.02026 0.02088 Eigenvalues --- 0.02107 0.02145 0.02150 0.02183 0.02201 Eigenvalues --- 0.02206 0.02223 0.02237 0.02363 0.02418 Eigenvalues --- 0.02496 0.02525 0.02545 0.02580 0.02629 Eigenvalues --- 0.03145 0.03306 0.03594 0.04654 0.05288 Eigenvalues --- 0.05822 0.06323 0.06651 0.07013 0.07421 Eigenvalues --- 0.08413 0.08867 0.09217 0.10316 0.12510 Eigenvalues --- 0.13064 0.14948 0.15755 0.15835 0.15990 Eigenvalues --- 0.15997 0.16003 0.16009 0.16054 0.16269 Eigenvalues --- 0.16367 0.16624 0.17789 0.20644 0.21237 Eigenvalues --- 0.22009 0.22311 0.22845 0.22973 0.23866 Eigenvalues --- 0.23922 0.24310 0.24449 0.24636 0.24995 Eigenvalues --- 0.25309 0.25586 0.26075 0.28431 0.28811 Eigenvalues --- 0.29828 0.30101 0.30828 0.32422 0.32894 Eigenvalues --- 0.33195 0.33543 0.34353 0.34827 0.34972 Eigenvalues --- 0.35039 0.35244 0.35266 0.35377 0.35423 Eigenvalues --- 0.35435 0.35529 0.35577 0.35686 0.35983 Eigenvalues --- 0.36201 0.36346 0.38418 0.40211 0.42097 Eigenvalues --- 0.42524 0.44216 0.45504 0.45777 0.46070 Eigenvalues --- 0.46610 0.47736 0.48203 0.48721 0.50185 Eigenvalues --- 0.51013 0.51429 0.52374 0.53401 0.53922 Eigenvalues --- 0.54582 0.56429 0.57079 0.58681 0.60808 Eigenvalues --- 0.65046 0.67354 1.30142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.49449750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05919900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 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-0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000024 0.000004 NO Predicted change in Energy=-1.118196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602502 5.320571 7.275795 2 9 0 -1.119148 7.952046 3.828817 3 9 0 3.884868 9.618818 3.853082 4 8 0 3.103390 5.632183 4.900494 5 1 0 3.261700 5.388480 3.966741 6 7 0 5.284386 7.423989 0.958188 7 7 0 4.383063 6.024223 2.473698 8 7 0 4.961320 7.076813 3.091388 9 7 0 2.044163 7.546155 8.476811 10 7 0 -0.357461 9.391277 15.466267 11 6 0 4.599598 6.279333 1.195767 12 6 0 5.489948 7.900226 2.173456 13 6 0 4.931850 7.178727 4.542057 14 6 0 3.527095 6.935589 5.058857 15 6 0 2.413303 8.014036 4.917162 16 6 0 1.054583 7.524850 4.576907 17 6 0 0.110757 8.382452 4.145543 18 6 0 0.345750 9.813705 4.261810 19 6 0 1.634897 10.188164 4.203257 20 6 0 2.660080 9.353688 4.354612 21 6 0 3.056723 7.588217 6.290878 22 6 0 2.273431 6.928330 7.355954 23 6 0 0.972443 5.537696 8.855441 24 6 0 1.307101 6.770666 9.344717 25 6 0 0.949171 7.317500 10.667128 26 6 0 0.335756 6.520322 11.642482 27 6 0 -0.003992 7.049146 12.877412 28 6 0 0.273109 8.393236 13.154175 29 6 0 0.890726 9.198543 12.191425 30 6 0 1.224862 8.659429 10.958100 31 6 0 -0.076184 8.946306 14.435014 32 1 0 4.250917 5.616903 0.416919 33 1 0 5.997913 8.817126 2.434969 34 1 0 0.823176 6.473132 4.691309 35 1 0 -0.477162 10.450443 4.581009 36 1 0 3.682842 8.380601 6.688902 37 1 0 0.394912 4.755513 9.325789 38 1 0 0.127453 5.474641 11.443573 39 1 0 -0.477837 6.429106 13.629927 40 1 0 1.103597 10.238295 12.413201 41 1 0 1.703006 9.273216 10.204098 42 1 0 5.311363 8.158847 4.820300 43 1 0 5.575027 6.403463 4.967569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949714 5.274362 0.000000 4 O 2.826981 4.935594 4.195360 0.000000 5 H 3.702349 5.077669 4.277502 0.977930 0.000000 6 N 7.608731 7.037372 3.893114 4.848617 4.157637 7 N 5.593459 5.985581 3.882269 2.771389 1.972511 8 N 5.645822 6.187239 2.863690 2.968455 2.550573 9 N 2.567242 5.636944 5.391011 4.192290 5.145745 10 N 9.353927 11.750822 12.365889 11.736433 12.702749 11 C 6.846061 6.514213 4.327161 4.047523 3.203418 12 C 6.913806 6.813447 2.889807 4.275092 3.806551 13 C 4.691548 6.141768 2.743156 2.421475 2.515030 14 C 3.350695 4.912612 2.963379 1.379664 1.912250 15 C 3.670872 3.696830 2.423447 2.479864 2.918325 16 C 3.527472 2.338213 3.594320 2.807937 3.131732 17 C 4.625895 1.340982 3.982216 4.133979 4.350205 18 C 5.554439 2.408149 3.567968 5.049517 5.307772 19 C 5.756302 3.567239 2.347157 4.837312 5.073401 20 C 5.090954 4.064926 1.349790 3.787362 4.029301 21 C 2.868282 4.861278 3.279027 2.400295 3.206629 22 C 1.743978 4.999828 4.701656 2.897950 3.851568 23 C 1.714468 5.955736 7.082469 4.493492 5.400218 24 C 2.543713 6.140643 6.701859 4.926857 5.886724 25 C 3.989449 7.172384 7.768243 6.382399 7.346026 26 C 4.702340 8.075887 9.103386 7.341866 8.292118 27 C 6.078397 9.161653 10.157017 8.677260 9.634450 28 C 6.764903 9.439032 10.052720 9.151894 10.117765 29 C 6.301485 8.690602 8.869582 8.412638 9.369286 30 C 4.984973 7.538001 7.647048 7.027637 7.982914 31 C 8.198681 10.703633 11.318989 10.583014 11.549214 32 H 7.358403 6.777281 5.287394 4.628120 3.692149 33 H 7.414791 7.303680 2.668092 4.959934 4.646375 34 H 2.935186 2.589151 4.468996 2.439330 2.765478 35 H 6.156498 2.686992 4.499865 6.011494 6.322965 36 H 3.746470 5.605610 3.100948 3.329861 4.066978 37 H 2.445412 6.536583 8.110614 5.261905 6.110525 38 H 4.423786 8.104077 9.429100 7.189778 8.107648 39 H 6.777290 9.939436 11.171131 9.469070 10.413655 40 H 7.129226 9.157466 9.021910 9.036383 9.976011 41 H 4.920210 7.096073 6.724237 6.583799 7.511679 42 H 5.276450 6.509784 2.258742 3.356428 3.550298 43 H 4.720330 6.964686 3.799636 2.590051 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619977 6.142709 0.000000 10 N 15.690284 14.234341 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819763 15.424131 12 C 1.321338 2.198802 1.341661 7.192433 14.598433 13 C 3.609509 2.431492 1.454543 4.894490 12.337364 14 C 4.487994 2.871640 2.438828 3.775485 11.376923 15 C 4.925926 3.716158 3.271732 3.609194 10.993523 16 C 5.567453 4.213567 4.203582 4.023553 11.138025 17 C 6.151773 5.158382 5.132631 4.816362 11.375226 18 C 6.404279 5.818713 5.492172 5.078644 11.234448 19 C 5.611587 5.280360 4.688480 5.040931 11.465598 20 C 4.705998 4.194263 3.474996 4.543023 11.514159 21 C 5.781611 4.333141 3.758425 2.409430 9.954670 22 C 7.088225 5.394847 5.043146 1.300228 8.874958 23 C 9.193343 7.252288 7.176652 2.307780 7.766708 24 C 9.304810 7.565026 7.249219 1.377644 6.863800 25 C 10.633388 8.977553 8.575961 2.459426 5.388839 26 C 11.809305 10.034610 9.737902 3.740650 4.831591 27 C 13.045128 11.337283 10.973667 4.879267 3.508944 28 C 13.220984 11.686596 11.179086 5.072663 2.596050 29 C 12.191755 10.803098 10.192259 4.226009 3.509945 30 C 10.862978 9.428871 8.851607 2.840322 4.833520 31 C 14.583484 13.095669 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576342 16.185362 33 H 2.151938 3.226384 2.129342 7.331532 14.509830 34 H 5.894295 4.218070 4.477546 4.119735 11.225382 35 H 7.448469 6.903186 6.570954 5.474417 10.937322 36 H 6.026702 4.879628 4.034412 2.564798 9.715331 37 H 10.052088 8.029080 8.068970 3.350892 7.730579 38 H 11.846401 9.943385 9.782241 4.094707 5.635358 39 H 13.955858 12.175948 11.877069 5.844902 3.487277 40 H 12.514657 11.283041 10.572284 4.860807 3.489032 41 H 10.086266 8.803280 8.125973 2.466302 5.652424 42 H 3.931495 3.305283 2.069411 4.941666 12.123988 43 H 4.147419 2.789981 2.085688 5.107595 12.423531 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062560 3.620615 1.516421 0.000000 15 C 4.651651 4.123909 2.679836 1.556810 0.000000 16 C 5.054755 5.058651 3.892841 2.587048 1.483643 17 C 5.768360 5.749553 4.984888 3.820853 2.456185 18 C 6.323577 5.872427 5.296599 4.363461 2.818345 19 C 5.754425 4.920993 4.476762 3.858978 2.417108 20 C 4.815775 3.857220 3.150639 2.663621 1.473780 21 C 5.482134 4.792817 2.596566 1.471410 1.575565 22 C 6.616657 6.176475 3.879163 2.616941 2.673205 23 C 8.507460 8.404661 6.080721 4.784810 4.870151 24 C 8.802689 8.378490 6.030826 4.829510 4.729999 25 C 10.203435 9.648870 7.307358 6.184194 5.974190 26 C 11.285933 10.868867 8.483726 7.328111 7.195645 27 C 12.579606 12.061608 9.688006 8.579702 8.374957 28 C 12.891493 12.166949 9.866482 8.845752 8.518955 29 C 11.965868 11.099467 8.883871 7.933784 7.525702 30 C 10.599851 9.794760 7.556444 6.563000 6.190465 31 C 14.291723 13.506366 11.228328 10.243971 9.882114 32 H 1.080276 3.135951 4.463153 4.879595 5.419895 33 H 3.151397 1.080335 2.874137 4.065699 4.433471 34 H 5.149537 5.491351 4.171491 2.767695 2.225735 35 H 7.391313 6.921439 6.321634 5.349449 3.795243 36 H 5.952336 4.887294 2.759251 2.183887 2.210241 37 H 9.278937 9.327619 7.024234 5.724510 5.841906 38 H 11.210046 10.980660 8.580038 7.379467 7.366660 39 H 13.431720 13.001130 10.602642 9.474136 9.315738 40 H 12.398638 11.382399 9.272075 8.418289 7.928005 41 H 9.924898 8.984277 6.846241 5.938460 5.481035 42 H 4.144445 2.665437 1.087237 2.176438 2.903292 43 H 3.897866 3.170900 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624842 2.650158 22 C 3.092657 4.135017 4.649201 4.579710 3.878132 23 C 4.718197 5.569406 6.307015 6.611242 6.137375 24 C 4.833691 5.573195 6.001685 6.182342 5.779594 25 C 6.094661 6.660941 6.900960 7.105812 6.849900 26 C 7.172736 7.728017 8.082128 8.395410 8.157420 27 C 8.381245 8.833822 9.055038 9.369118 9.222056 28 C 8.656461 9.010101 9.005396 9.230123 9.168010 29 C 7.798012 8.124689 7.972090 8.083562 8.035566 30 C 6.483510 6.908609 6.851678 6.937800 6.793225 31 C 10.024044 10.306605 10.218830 10.447913 10.453115 32 H 5.582321 6.220275 6.902657 6.486629 5.656832 33 H 5.540252 6.146024 6.023078 4.903315 3.887680 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385028 4.368152 3.693210 2.727976 37 H 5.536811 6.330118 7.157626 7.569122 7.140504 38 H 7.225928 7.856010 8.393620 8.769942 8.468446 39 H 9.246953 9.701317 9.994770 10.366112 10.219157 40 H 8.292931 8.531357 8.197548 8.227271 8.255061 41 H 5.928112 6.327306 6.119237 6.070573 5.927812 42 H 4.310612 5.248962 5.263818 4.244440 2.945134 43 H 4.673815 5.869444 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309958 7.333519 9.053360 9.471157 10.902309 33 H 5.002884 6.454100 8.788201 8.598624 9.772774 34 H 2.964923 3.067699 4.270517 4.687954 6.036492 35 H 4.858430 5.260357 6.671372 6.278317 6.992181 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733068 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199316 7.343159 43 H 3.081662 4.108577 6.086780 6.124497 7.397228 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244602 13.629698 12.757665 11.381146 33 H 11.050503 12.173464 12.159540 11.018950 9.769884 34 H 6.968401 8.247926 8.695371 7.980236 6.649355 35 H 8.122259 8.979032 8.848400 7.833058 6.838999 36 H 6.261116 7.325515 7.309322 6.224363 4.934112 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601372 9.716044 9.741274 8.657741 7.390715 43 H 8.486347 9.700927 9.954398 9.052030 7.739495 31 32 33 34 35 31 C 0.000000 32 H 15.043794 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092831 5.545534 6.112551 0.000000 35 H 9.976203 7.940875 7.014258 4.185934 0.000000 36 H 8.628589 6.877392 4.862721 3.975740 5.102264 37 H 6.624867 9.745704 9.765947 4.961052 7.463624 38 H 4.587227 11.773288 11.260082 6.861056 8.498173 39 H 2.673161 14.057182 13.151618 9.032910 9.902226 40 H 2.673733 13.235319 11.204426 8.595505 7.992937 41 H 4.601418 10.754039 8.888959 6.245431 6.144764 42 H 11.049366 5.193822 2.567972 4.796050 6.230225 43 H 11.315245 4.804203 3.524013 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252485 0.000000 39 H 8.324506 4.699809 2.461204 0.000000 40 H 6.547605 6.332081 4.958371 4.300149 0.000000 41 H 4.131962 4.784577 4.295095 4.957958 2.484111 42 H 2.488560 7.486896 8.828683 10.682527 8.926452 43 H 3.233022 6.967311 8.513366 10.567605 9.494054 41 42 43 41 H 0.000000 42 H 6.576271 0.000000 43 H 7.116830 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266066 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3975070186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000029 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3263 345. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000550 -0.000000297 -0.000000696 2 9 -0.000000320 0.000000225 0.000000439 3 9 -0.000000724 0.000001423 0.000000484 4 8 0.000000239 0.000000955 -0.000000712 5 1 0.000000335 0.000001236 -0.000000818 6 7 -0.000000579 0.000002711 -0.000000371 7 7 0.000000150 0.000001842 -0.000000785 8 7 -0.000000193 0.000001975 -0.000000237 9 7 0.000000211 -0.000000558 0.000000120 10 7 0.000000385 -0.000003440 0.000000894 11 6 -0.000000071 0.000002569 -0.000000651 12 6 -0.000000717 0.000002480 -0.000000482 13 6 -0.000000142 0.000001488 -0.000000427 14 6 0.000000004 0.000000838 -0.000000307 15 6 -0.000000291 0.000000756 0.000000333 16 6 -0.000000184 0.000000486 0.000000075 17 6 -0.000000485 0.000000232 0.000000379 18 6 -0.000000841 0.000000661 0.000000873 19 6 -0.000000949 0.000000602 0.000000938 20 6 -0.000000694 0.000000989 0.000000520 21 6 -0.000000063 0.000000465 -0.000000292 22 6 0.000000164 -0.000000080 -0.000000238 23 6 0.000000629 -0.000000935 -0.000000547 24 6 0.000000448 -0.000000980 -0.000000168 25 6 0.000000388 -0.000001599 -0.000000003 26 6 0.000000714 -0.000002019 -0.000000243 27 6 0.000000638 -0.000002808 -0.000000050 28 6 0.000000435 -0.000002485 0.000000404 29 6 0.000000236 -0.000001920 0.000000418 30 6 0.000000108 -0.000001543 0.000000444 31 6 0.000000254 -0.000002941 0.000000818 32 1 -0.000000057 0.000002617 -0.000000772 33 1 -0.000000733 0.000002458 0.000000086 34 1 0.000000076 0.000000407 -0.000000249 35 1 -0.000000950 0.000000051 0.000001175 36 1 -0.000000226 0.000000423 0.000000144 37 1 0.000000963 -0.000001214 -0.000000764 38 1 0.000000951 -0.000001939 -0.000000480 39 1 0.000000907 -0.000002861 -0.000000088 40 1 -0.000000144 -0.000002052 0.000001004 41 1 -0.000000134 -0.000001210 0.000000634 42 1 -0.000000362 0.000001468 -0.000000106 43 1 0.000000077 0.000001521 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003440 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000093 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 60 DE= 3.18D-11 DEPred=-1.12D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00220 0.00464 0.01016 0.01065 Eigenvalues --- 0.01318 0.01547 0.01571 0.01661 0.01802 Eigenvalues --- 0.01869 0.01890 0.01966 0.02035 0.02091 Eigenvalues --- 0.02109 0.02147 0.02149 0.02182 0.02199 Eigenvalues --- 0.02206 0.02222 0.02237 0.02360 0.02440 Eigenvalues --- 0.02501 0.02519 0.02559 0.02598 0.02679 Eigenvalues --- 0.03051 0.03305 0.03576 0.04758 0.05300 Eigenvalues --- 0.05834 0.06331 0.06692 0.07043 0.07502 Eigenvalues --- 0.08402 0.08933 0.09238 0.10327 0.12190 Eigenvalues --- 0.13161 0.15062 0.15762 0.15816 0.15993 Eigenvalues --- 0.16001 0.16003 0.16009 0.16072 0.16286 Eigenvalues --- 0.16449 0.16717 0.17789 0.20633 0.21209 Eigenvalues --- 0.21993 0.22300 0.22856 0.23005 0.23836 Eigenvalues --- 0.23924 0.24353 0.24489 0.24636 0.24991 Eigenvalues --- 0.25319 0.25937 0.26154 0.28364 0.28768 Eigenvalues --- 0.29695 0.29903 0.30644 0.32409 0.32618 Eigenvalues --- 0.33241 0.33455 0.34378 0.34823 0.34952 Eigenvalues --- 0.35036 0.35247 0.35273 0.35396 0.35426 Eigenvalues --- 0.35436 0.35545 0.35580 0.35686 0.35979 Eigenvalues --- 0.36215 0.36309 0.38398 0.40119 0.42045 Eigenvalues --- 0.42522 0.43882 0.45623 0.45883 0.46296 Eigenvalues --- 0.46625 0.47744 0.48289 0.48883 0.50075 Eigenvalues --- 0.51004 0.51516 0.52295 0.53533 0.54155 Eigenvalues --- 0.54587 0.56596 0.57115 0.58698 0.60793 Eigenvalues --- 0.65067 0.67377 1.30172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.86005525D-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: 0.28302 0.71698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 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 0.000020 0.000004 NO Predicted change in Energy=-4.023483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320584 7.275786 2 9 0 -1.119151 7.952041 3.828789 3 9 0 3.884860 9.618823 3.853075 4 8 0 3.103386 5.632189 4.900495 5 1 0 3.261712 5.388479 3.966747 6 7 0 5.284396 7.423978 0.958196 7 7 0 4.383096 6.024205 2.473713 8 7 0 4.961327 7.076813 3.091397 9 7 0 2.044153 7.546161 8.476810 10 7 0 -0.357423 9.391260 15.466288 11 6 0 4.599631 6.279310 1.195781 12 6 0 5.489942 7.900230 2.173461 13 6 0 4.931845 7.178737 4.542065 14 6 0 3.527087 6.935597 5.058857 15 6 0 2.413294 8.014041 4.917155 16 6 0 1.054576 7.524851 4.576893 17 6 0 0.110751 8.382450 4.145522 18 6 0 0.345740 9.813705 4.261787 19 6 0 1.634887 10.188166 4.203240 20 6 0 2.660071 9.353692 4.354602 21 6 0 3.056708 7.588226 6.290874 22 6 0 2.273415 6.928339 7.355949 23 6 0 0.972423 5.537706 8.855434 24 6 0 1.307090 6.770672 9.344715 25 6 0 0.949168 7.317501 10.667130 26 6 0 0.335748 6.520323 11.642481 27 6 0 -0.003990 7.049143 12.877415 28 6 0 0.273126 8.393228 13.154186 29 6 0 0.890748 9.198535 12.191439 30 6 0 1.224875 8.659426 10.958110 31 6 0 -0.076157 8.946292 14.435031 32 1 0 4.250968 5.616865 0.416936 33 1 0 5.997887 8.817142 2.434970 34 1 0 0.823172 6.473133 4.691295 35 1 0 -0.477175 10.450441 4.580981 36 1 0 3.682824 8.380612 6.688900 37 1 0 0.394890 4.755523 9.325781 38 1 0 0.127433 5.474646 11.443565 39 1 0 -0.477839 6.429102 13.629928 40 1 0 1.103631 10.238283 12.413222 41 1 0 1.703023 9.273213 10.204110 42 1 0 5.311352 8.158860 4.820304 43 1 0 5.575023 6.403478 4.967587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826983 4.935594 4.195359 0.000000 5 H 3.702352 5.077681 4.277504 0.977930 0.000000 6 N 7.608728 7.037370 3.893118 4.848612 4.157630 7 N 5.593463 5.985608 3.882288 2.771390 1.972511 8 N 5.645824 6.187245 2.863695 2.968454 2.550569 9 N 2.567242 5.636961 5.391016 4.192290 5.145747 10 N 9.353927 11.750871 12.365900 11.736431 12.702750 11 C 6.846061 6.514233 4.327177 4.047520 3.203414 12 C 6.913803 6.813436 2.889802 4.275087 3.806544 13 C 4.691551 6.141768 2.743156 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918332 16 C 3.527466 2.338213 3.594320 2.807937 3.131742 17 C 4.625887 1.340982 3.982215 4.133980 4.350216 18 C 5.554432 2.408149 3.567968 5.049518 5.307783 19 C 5.756296 3.567239 2.347157 4.837311 5.073409 20 C 5.090950 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861278 3.279028 2.400295 3.206631 22 C 1.743978 4.999833 4.701658 2.897950 3.851570 23 C 1.714468 5.955741 7.082471 4.493492 5.400220 24 C 2.543713 6.140660 6.701863 4.926856 5.886726 25 C 3.989449 7.172411 7.768250 6.382398 7.346027 26 C 4.702340 8.075910 9.103391 7.341864 8.292118 27 C 6.078397 9.161683 10.157024 8.677258 9.634450 28 C 6.764903 9.439073 10.052729 9.151892 10.117767 29 C 6.301485 8.690648 8.869592 8.412637 9.369288 30 C 4.984973 7.538041 7.647058 7.027636 7.982917 31 C 8.198681 10.703678 11.318999 10.583012 11.549215 32 H 7.358404 6.777313 5.287414 4.628118 3.692146 33 H 7.414786 7.303655 2.668070 4.959927 4.646367 34 H 2.935180 2.589151 4.468994 2.439330 2.765487 35 H 6.156490 2.686992 4.499865 6.011494 6.322975 36 H 3.746471 5.605611 3.100950 3.329860 4.066978 37 H 2.445412 6.536587 8.110615 5.261906 6.110528 38 H 4.423785 8.104090 9.429104 7.189776 8.107647 39 H 6.777289 9.939464 11.171138 9.469068 10.413655 40 H 7.129226 9.157519 9.021922 9.036382 9.976014 41 H 4.920210 7.096117 6.724248 6.583799 7.511682 42 H 5.276453 6.509781 2.258739 3.356428 3.550296 43 H 4.720335 6.964688 3.799635 2.590053 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619983 6.142708 0.000000 10 N 15.690286 14.234346 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424137 12 C 1.321338 2.198802 1.341661 7.192429 14.598429 13 C 3.609509 2.431491 1.454543 4.894485 12.337353 14 C 4.487992 2.871647 2.438829 3.775485 11.376921 15 C 4.925927 3.716178 3.271737 3.609200 10.993536 16 C 5.567451 4.213590 4.203586 4.023565 11.138050 17 C 6.151773 5.158410 5.132637 4.816377 11.375265 18 C 6.404282 5.818742 5.492180 5.078659 11.234489 19 C 5.611592 5.280387 4.688488 5.040941 11.465628 20 C 4.706002 4.194287 3.475003 4.543030 11.514177 21 C 5.781611 4.333150 3.758427 2.409430 9.954670 22 C 7.088224 5.394853 5.043146 1.300228 8.874959 23 C 9.193340 7.252292 7.176652 2.307780 7.766708 24 C 9.304809 7.565031 7.249218 1.377644 6.863800 25 C 10.633388 8.977558 8.575959 2.459426 5.388839 26 C 11.809303 10.034613 9.737900 3.740650 4.831591 27 C 13.045127 11.337286 10.973664 4.879267 3.508944 28 C 13.220985 11.686600 11.179083 5.072663 2.596050 29 C 12.191758 10.803105 10.192256 4.226009 3.509945 30 C 10.862980 9.428878 8.851605 2.840321 4.833521 31 C 14.583486 13.095673 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576350 16.185374 33 H 2.151938 3.226383 2.129342 7.331524 14.509819 34 H 5.894290 4.218088 4.477548 4.119746 11.225407 35 H 7.448473 6.903215 6.570962 5.474434 10.937373 36 H 6.026703 4.879635 4.034413 2.564795 9.715326 37 H 10.052084 8.029083 8.068970 3.350892 7.730579 38 H 11.846398 9.943386 9.782239 4.094707 5.635357 39 H 13.955856 12.175950 11.877066 5.844903 3.487276 40 H 12.514661 11.283049 10.572282 4.860807 3.489032 41 H 10.086270 8.803288 8.125972 2.466302 5.652424 42 H 3.931496 3.305284 2.069411 4.941662 12.123977 43 H 4.147421 2.789972 2.085687 5.107584 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620611 1.516422 0.000000 15 C 4.651665 4.123903 2.679837 1.556810 0.000000 16 C 5.054770 5.058642 3.892842 2.587049 1.483643 17 C 5.768380 5.749544 4.984889 3.820853 2.456185 18 C 6.323601 5.872419 5.296600 4.363462 2.818346 19 C 5.754448 4.920986 4.476762 3.858978 2.417108 20 C 4.815794 3.857214 3.150639 2.663621 1.473780 21 C 5.482139 4.792814 2.596565 1.471410 1.575565 22 C 6.616661 6.176472 3.879161 2.616941 2.673206 23 C 8.507462 8.404657 6.080720 4.784810 4.870152 24 C 8.802692 8.378486 6.030822 4.829510 4.730004 25 C 10.203439 9.648866 7.307351 6.184193 5.974198 26 C 11.285935 10.868863 8.483720 7.328110 7.195651 27 C 12.579609 12.061604 9.687999 8.579700 8.374965 28 C 12.891499 12.166944 9.866472 8.845751 8.518966 29 C 11.965876 11.099463 8.883860 7.933783 7.525715 30 C 10.599859 9.794756 7.556434 6.562999 6.190477 31 C 14.291729 13.506361 11.228317 10.243969 9.882126 32 H 1.080276 3.135951 4.463152 4.879599 5.419914 33 H 3.151397 1.080335 2.874138 4.065692 4.433455 34 H 5.149546 5.491342 4.171491 2.767695 2.225735 35 H 7.391338 6.921432 6.321634 5.349450 3.795243 36 H 5.952341 4.887293 2.759249 2.183887 2.210241 37 H 9.278937 9.327616 7.024234 5.724510 5.841907 38 H 11.210046 10.980655 8.580035 7.379467 7.366663 39 H 13.431722 13.001125 10.602636 9.474135 9.315744 40 H 12.398648 11.382395 9.272063 8.418288 7.928020 41 H 9.924908 8.984273 6.846231 5.938459 5.481049 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897862 3.170905 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624842 2.650158 22 C 3.092661 4.135021 4.649204 4.579712 3.878134 23 C 4.718200 5.569410 6.307019 6.611243 6.137376 24 C 4.833702 5.573209 6.001699 6.182352 5.779600 25 C 6.094677 6.660963 6.900983 7.105828 6.849910 26 C 7.172749 7.728036 8.082147 8.395423 8.157428 27 C 8.381261 8.833846 9.055063 9.369136 9.222067 28 C 8.656484 9.010134 9.005431 9.230148 9.168025 29 C 7.798037 8.124726 7.972130 8.083591 8.035583 30 C 6.483533 6.908643 6.851713 6.937826 6.793240 31 C 10.024068 10.306641 10.218869 10.447941 10.453132 32 H 5.582344 6.220306 6.902691 6.486661 5.656858 33 H 5.540232 6.146000 6.023053 4.903290 3.887659 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368153 3.693211 2.727977 37 H 5.536814 6.330120 7.157629 7.569123 7.140505 38 H 7.225935 7.856020 8.393630 8.769948 8.468450 39 H 9.246968 9.701339 9.994792 10.366128 10.219167 40 H 8.292960 8.531401 8.197595 8.227305 8.255081 41 H 5.928139 6.327344 6.119277 6.070603 5.927830 42 H 4.310610 5.248959 5.263815 4.244437 2.945130 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309966 7.333525 9.053363 9.471163 10.902317 33 H 5.002876 6.454092 8.788194 8.598616 9.772765 34 H 2.964924 3.067703 4.270522 4.687966 6.036509 35 H 4.858430 5.260361 6.671375 6.278333 6.992208 36 H 1.085505 2.130841 4.485784 3.910162 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199312 7.343153 43 H 3.081659 4.108573 6.086776 6.124486 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244608 13.629708 12.757679 11.381158 33 H 11.050496 12.173456 12.159531 11.018940 9.769874 34 H 6.968414 8.247943 8.695392 7.980260 6.649377 35 H 8.122281 8.979062 8.848442 7.833107 6.839042 36 H 6.261114 7.325513 7.309317 6.224357 4.934107 37 H 2.912921 4.246634 5.282462 5.310200 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716037 9.741265 8.657731 7.390705 43 H 8.486334 9.700910 9.954377 9.052006 7.739474 31 32 33 34 35 31 C 0.000000 32 H 15.043805 0.000000 33 H 13.450359 4.167248 0.000000 34 H 10.092854 5.545550 6.112533 0.000000 35 H 9.976251 7.940911 7.014233 4.185935 0.000000 36 H 8.628585 6.877399 4.862715 3.975741 5.102266 37 H 6.624867 9.745705 9.765941 4.961056 7.463626 38 H 4.587227 11.773288 11.260076 6.861063 8.498186 39 H 2.673161 14.057187 13.151610 9.032925 9.902253 40 H 2.673733 13.235336 11.204415 8.595532 7.992995 41 H 4.601418 10.754054 8.888949 6.245456 6.144812 42 H 11.049356 5.193823 2.567973 4.796049 6.230222 43 H 11.315221 4.804196 3.524023 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610014 2.252483 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547598 6.332082 4.958371 4.300149 0.000000 41 H 4.131955 4.784578 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828681 10.682522 8.926439 43 H 3.233016 6.967308 8.513358 10.567589 9.494028 41 42 43 41 H 0.000000 42 H 6.576260 0.000000 43 H 7.116807 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965601074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 1241. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000634 -0.000000238 -0.000000675 2 9 -0.000000349 0.000000191 0.000000446 3 9 -0.000000750 0.000001448 0.000000485 4 8 0.000000299 0.000000892 -0.000000681 5 1 0.000000275 0.000001252 -0.000000849 6 7 -0.000000517 0.000002700 -0.000000297 7 7 -0.000000095 0.000002034 -0.000000700 8 7 -0.000000187 0.000001971 -0.000000427 9 7 0.000000183 -0.000000537 -0.000000010 10 7 0.000000333 -0.000003434 0.000000803 11 6 -0.000000174 0.000002504 -0.000000727 12 6 -0.000000524 0.000002379 -0.000000213 13 6 -0.000000075 0.000001460 -0.000000385 14 6 -0.000000002 0.000000891 -0.000000378 15 6 -0.000000276 0.000000753 0.000000148 16 6 -0.000000204 0.000000457 0.000000067 17 6 -0.000000488 0.000000441 0.000000407 18 6 -0.000000777 0.000000392 0.000000911 19 6 -0.000000895 0.000000679 0.000000920 20 6 -0.000000795 0.000001025 0.000000498 21 6 -0.000000075 0.000000426 -0.000000071 22 6 0.000000205 -0.000000132 -0.000000247 23 6 0.000000683 -0.000000947 -0.000000546 24 6 0.000000417 -0.000001037 -0.000000191 25 6 0.000000425 -0.000001540 0.000000032 26 6 0.000000714 -0.000002010 -0.000000153 27 6 0.000000703 -0.000002517 0.000000015 28 6 0.000000383 -0.000002533 0.000000416 29 6 0.000000083 -0.000002047 0.000000630 30 6 0.000000103 -0.000001541 0.000000442 31 6 0.000000362 -0.000003016 0.000000688 32 1 -0.000000125 0.000002655 -0.000000833 33 1 -0.000000718 0.000002423 0.000000045 34 1 0.000000074 0.000000375 -0.000000237 35 1 -0.000000940 0.000000095 0.000001192 36 1 -0.000000214 0.000000466 0.000000117 37 1 0.000000936 -0.000001236 -0.000000763 38 1 0.000000965 -0.000002004 -0.000000501 39 1 0.000000924 -0.000002866 -0.000000131 40 1 -0.000000167 -0.000002057 0.000000962 41 1 -0.000000127 -0.000001189 0.000000595 42 1 -0.000000339 0.000001472 -0.000000108 43 1 0.000000113 0.000001499 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000025 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= -2.55D-11 DEPred=-4.02D-11 R= 6.33D-01 Trust test= 6.33D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00205 0.00260 0.00326 0.01029 0.01053 Eigenvalues --- 0.01299 0.01552 0.01589 0.01675 0.01802 Eigenvalues --- 0.01869 0.01889 0.01973 0.02026 0.02089 Eigenvalues --- 0.02108 0.02145 0.02150 0.02183 0.02201 Eigenvalues --- 0.02206 0.02224 0.02239 0.02366 0.02428 Eigenvalues --- 0.02498 0.02527 0.02548 0.02582 0.02635 Eigenvalues --- 0.03156 0.03305 0.03603 0.04647 0.05308 Eigenvalues --- 0.05825 0.06319 0.06655 0.07009 0.07432 Eigenvalues --- 0.08409 0.08892 0.09228 0.10330 0.12524 Eigenvalues --- 0.13064 0.14962 0.15766 0.15848 0.15992 Eigenvalues --- 0.16002 0.16003 0.16008 0.16057 0.16268 Eigenvalues --- 0.16394 0.16659 0.17785 0.20667 0.21248 Eigenvalues --- 0.22011 0.22300 0.22849 0.22985 0.23876 Eigenvalues --- 0.23931 0.24316 0.24465 0.24646 0.24993 Eigenvalues --- 0.25323 0.25661 0.26099 0.28396 0.28835 Eigenvalues --- 0.29833 0.30117 0.30881 0.32389 0.32902 Eigenvalues --- 0.33254 0.33571 0.34358 0.34830 0.34969 Eigenvalues --- 0.35038 0.35247 0.35266 0.35383 0.35425 Eigenvalues --- 0.35436 0.35536 0.35584 0.35682 0.35984 Eigenvalues --- 0.36210 0.36383 0.38387 0.40131 0.42063 Eigenvalues --- 0.42523 0.44297 0.45601 0.45871 0.46149 Eigenvalues --- 0.46628 0.47734 0.48387 0.48773 0.50202 Eigenvalues --- 0.51078 0.51475 0.52320 0.53430 0.53969 Eigenvalues --- 0.54603 0.56550 0.57103 0.58694 0.60768 Eigenvalues --- 0.65065 0.67427 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.47903555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04696296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 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0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.690633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602497 5.320574 7.275792 2 9 0 -1.119148 7.952056 3.828814 3 9 0 3.884871 9.618819 3.853082 4 8 0 3.103387 5.632184 4.900494 5 1 0 3.261699 5.388479 3.966742 6 7 0 5.284386 7.423984 0.958189 7 7 0 4.383067 6.024217 2.473701 8 7 0 4.961321 7.076810 3.091389 9 7 0 2.044161 7.546156 8.476811 10 7 0 -0.357459 9.391274 15.466269 11 6 0 4.599602 6.279326 1.195769 12 6 0 5.489946 7.900223 2.173457 13 6 0 4.931849 7.178725 4.542058 14 6 0 3.527094 6.935590 5.058857 15 6 0 2.413303 8.014037 4.917160 16 6 0 1.054582 7.524854 4.576903 17 6 0 0.110758 8.382459 4.145541 18 6 0 0.345754 9.813711 4.261812 19 6 0 1.634901 10.188168 4.203258 20 6 0 2.660083 9.353690 4.354612 21 6 0 3.056722 7.588218 6.290877 22 6 0 2.273428 6.928332 7.355952 23 6 0 0.972438 5.537698 8.855439 24 6 0 1.307099 6.770667 9.344716 25 6 0 0.949170 7.317499 10.667127 26 6 0 0.335769 6.520317 11.642486 27 6 0 -0.003979 7.049141 12.877417 28 6 0 0.273110 8.393234 13.154175 29 6 0 0.890714 9.198545 12.191421 30 6 0 1.224850 8.659432 10.958096 31 6 0 -0.076183 8.946303 14.435016 32 1 0 4.250924 5.616893 0.416921 33 1 0 5.997908 8.817126 2.434969 34 1 0 0.823174 6.473136 4.691304 35 1 0 -0.477157 10.450450 4.581013 36 1 0 3.682841 8.380602 6.688902 37 1 0 0.394906 4.755515 9.325786 38 1 0 0.127476 5.474633 11.443581 39 1 0 -0.477813 6.429097 13.629936 40 1 0 1.103575 10.238300 12.413194 41 1 0 1.702983 9.273223 10.204090 42 1 0 5.311364 8.158844 4.820300 43 1 0 5.575025 6.403460 4.967571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826980 4.935596 4.195360 0.000000 5 H 3.702348 5.077673 4.277503 0.977930 0.000000 6 N 7.608729 7.037372 3.893116 4.848616 4.157635 7 N 5.593458 5.985589 3.882275 2.771389 1.972511 8 N 5.645821 6.187241 2.863692 2.968455 2.550572 9 N 2.567242 5.636945 5.391012 4.192289 5.145744 10 N 9.353927 11.750824 12.365890 11.736431 12.702748 11 C 6.846059 6.514219 4.327166 4.047522 3.203417 12 C 6.913804 6.813444 2.889806 4.275091 3.806549 13 C 4.691547 6.141769 2.743157 2.421475 2.515029 14 C 3.350695 4.912613 2.963379 1.379664 1.912250 15 C 3.670872 3.696830 2.423447 2.479863 2.918326 16 C 3.527472 2.338213 3.594320 2.807937 3.131734 17 C 4.625894 1.340982 3.982216 4.133981 4.350208 18 C 5.554437 2.408149 3.567968 5.049518 5.307775 19 C 5.756300 3.567239 2.347157 4.837312 5.073404 20 C 5.090954 4.064926 1.349790 3.787362 4.029302 21 C 2.868281 4.861277 3.279027 2.400294 3.206629 22 C 1.743978 4.999828 4.701656 2.897949 3.851568 23 C 1.714468 5.955737 7.082470 4.493491 5.400217 24 C 2.543713 6.140645 6.701859 4.926855 5.886723 25 C 3.989449 7.172386 7.768244 6.382398 7.346025 26 C 4.702340 8.075898 9.103387 7.341863 8.292115 27 C 6.078397 9.161663 10.157018 8.677257 9.634448 28 C 6.764902 9.439035 10.052721 9.151892 10.117764 29 C 6.301484 8.690596 8.869583 8.412638 9.369286 30 C 4.984973 7.537994 7.647049 7.027637 7.982914 31 C 8.198681 10.703635 11.318990 10.583013 11.549213 32 H 7.358402 6.777291 5.287401 4.628120 3.692149 33 H 7.414788 7.303672 2.668086 4.959932 4.646373 34 H 2.935187 2.589152 4.468995 2.439330 2.765479 35 H 6.156494 2.686992 4.499865 6.011493 6.322967 36 H 3.746471 5.605609 3.100947 3.329860 4.066978 37 H 2.445412 6.536584 8.110614 5.261904 6.110524 38 H 4.423786 8.104095 9.429102 7.189774 8.107644 39 H 6.777290 9.939451 11.171133 9.469066 10.413652 40 H 7.129225 9.157455 9.021911 9.036383 9.976012 41 H 4.920209 7.096058 6.724237 6.583800 7.511680 42 H 5.276450 6.509785 2.258743 3.356428 3.550298 43 H 4.720329 6.964687 3.799637 2.590050 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619978 6.142709 0.000000 10 N 15.690285 14.234342 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819763 15.424132 12 C 1.321338 2.198802 1.341661 7.192431 14.598433 13 C 3.609509 2.431492 1.454543 4.894489 12.337363 14 C 4.487993 2.871641 2.438827 3.775485 11.376923 15 C 4.925925 3.716161 3.271732 3.609195 10.993525 16 C 5.567451 4.213572 4.203582 4.023555 11.138028 17 C 6.151773 5.158390 5.132632 4.816362 11.375228 18 C 6.404281 5.818721 5.492174 5.078643 11.234448 19 C 5.611589 5.280368 4.688483 5.040930 11.465599 20 C 4.705999 4.194269 3.474998 4.543023 11.514161 21 C 5.781611 4.333143 3.758425 2.409430 9.954670 22 C 7.088224 5.394848 5.043145 1.300228 8.874959 23 C 9.193341 7.252287 7.176651 2.307780 7.766708 24 C 9.304809 7.565026 7.249218 1.377644 6.863800 25 C 10.633387 8.977554 8.575960 2.459426 5.388839 26 C 11.809303 10.034609 9.737899 3.740649 4.831591 27 C 13.045126 11.337282 10.973664 4.879266 3.508945 28 C 13.220984 11.686596 11.179086 5.072663 2.596050 29 C 12.191756 10.803100 10.192261 4.226010 3.509945 30 C 10.862979 9.428874 8.851609 2.840322 4.833520 31 C 14.583484 13.095670 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576344 16.185364 33 H 2.151938 3.226384 2.129343 7.331530 14.509828 34 H 5.894291 4.218072 4.477544 4.119738 11.225387 35 H 7.448472 6.903194 6.570956 5.474414 10.937321 36 H 6.026702 4.879630 4.034412 2.564798 9.715331 37 H 10.052086 8.029079 8.068969 3.350892 7.730578 38 H 11.846397 9.943382 9.782235 4.094705 5.635358 39 H 13.955856 12.175946 11.877065 5.844902 3.487277 40 H 12.514659 11.283045 10.572288 4.860808 3.489032 41 H 10.086268 8.803284 8.125977 2.466304 5.652423 42 H 3.931494 3.305284 2.069411 4.941667 12.123988 43 H 4.147419 2.789978 2.085688 5.107594 12.423528 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620613 1.516421 0.000000 15 C 4.651653 4.123905 2.679836 1.556810 0.000000 16 C 5.054757 5.058647 3.892842 2.587049 1.483643 17 C 5.768366 5.749550 4.984889 3.820854 2.456185 18 C 6.323585 5.872425 5.296599 4.363460 2.818345 19 C 5.754432 4.920991 4.476762 3.858977 2.417108 20 C 4.815780 3.857218 3.150640 2.663621 1.473781 21 C 5.482135 4.792815 2.596566 1.471410 1.575566 22 C 6.616657 6.176473 3.879162 2.616941 2.673206 23 C 8.507459 8.404659 6.080720 4.784809 4.870152 24 C 8.802689 8.378488 6.030825 4.829510 4.730001 25 C 10.203435 9.648868 7.307357 6.184193 5.974192 26 C 11.285931 10.868864 8.483722 7.328109 7.195649 27 C 12.579605 12.061605 9.688003 8.579700 8.374961 28 C 12.891494 12.166948 9.866481 8.845752 8.518957 29 C 11.965870 11.099467 8.883873 7.933785 7.525703 30 C 10.599853 9.794760 7.556446 6.563001 6.190465 31 C 14.291724 13.506365 11.228327 10.243970 9.882117 32 H 1.080276 3.135951 4.463153 4.879596 5.419899 33 H 3.151397 1.080335 2.874137 4.065696 4.433465 34 H 5.149537 5.491347 4.171491 2.767695 2.225735 35 H 7.391321 6.921438 6.321633 5.349448 3.795242 36 H 5.952337 4.887293 2.759251 2.183887 2.210241 37 H 9.278935 9.327617 7.024233 5.724510 5.841907 38 H 11.210044 10.980654 8.580032 7.379464 7.366664 39 H 13.431719 13.001126 10.602637 9.474134 9.315742 40 H 12.398641 11.382402 9.272079 8.418290 7.928004 41 H 9.924901 8.984280 6.846247 5.938462 5.481033 42 H 4.144445 2.665437 1.087237 2.176438 2.903293 43 H 3.897865 3.170901 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052070 3.624841 2.650158 22 C 3.092658 4.135017 4.649199 4.579709 3.878132 23 C 4.718199 5.569407 6.307014 6.611241 6.137375 24 C 4.833694 5.573197 6.001684 6.182342 5.779594 25 C 6.094664 6.660943 6.900960 7.105812 6.849901 26 C 7.172743 7.728026 8.082135 8.395415 8.157423 27 C 8.381252 8.833830 9.055044 9.369122 9.222060 28 C 8.656464 9.010103 9.005396 9.230124 9.168011 29 C 7.798011 8.124685 7.972083 8.083558 8.035565 30 C 6.483508 6.908604 6.851670 6.937795 6.793224 31 C 10.024047 10.306607 10.218831 10.447914 10.453117 32 H 5.582326 6.220284 6.902668 6.486639 5.656839 33 H 5.540245 6.146017 6.023071 4.903308 3.887673 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368148 3.693207 2.727975 37 H 5.536813 6.330118 7.157625 7.569121 7.140505 38 H 7.225938 7.856024 8.393631 8.769949 8.468451 39 H 9.246962 9.701329 9.994780 10.366119 10.219162 40 H 8.292927 8.531349 8.197536 8.227263 8.255059 41 H 5.928106 6.327294 6.119221 6.070563 5.927808 42 H 4.310612 5.248963 5.263818 4.244441 2.945134 43 H 4.673815 5.869445 6.282769 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097845 4.721798 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488541 5.517927 4.953509 3.764532 2.421822 30 C 5.127005 4.131787 3.772280 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333520 9.053359 9.471157 10.902310 33 H 5.002881 6.454097 8.788198 8.598621 9.772772 34 H 2.964924 3.067701 4.270520 4.687958 6.036497 35 H 4.858426 5.260354 6.671369 6.278315 6.992180 36 H 1.085505 2.130842 4.485785 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292700 4.840150 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951293 6.156309 5.896649 4.634809 3.406415 41 H 4.470468 3.733070 4.038155 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199316 7.343159 43 H 3.081662 4.108576 6.086778 6.124494 7.397225 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244602 13.629700 12.757668 11.381148 33 H 11.050499 12.173460 12.159539 11.018950 9.769884 34 H 6.968409 8.247934 8.695375 7.980236 6.649354 35 H 8.122265 8.979038 8.848398 7.833048 6.838988 36 H 6.261114 7.325514 7.309322 6.224365 4.934114 37 H 2.912923 4.246635 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716041 9.741274 8.657745 7.390719 43 H 8.486339 9.700920 9.954396 9.052032 7.739497 31 32 33 34 35 31 C 0.000000 32 H 15.043796 0.000000 33 H 13.450368 4.167248 0.000000 34 H 10.092835 5.545536 6.112544 0.000000 35 H 9.976202 7.940887 7.014251 4.185934 0.000000 36 H 8.628590 6.877394 4.862719 3.975741 5.102259 37 H 6.624866 9.745703 9.765945 4.961055 7.463621 38 H 4.587227 11.773287 11.260076 6.861068 8.498186 39 H 2.673161 14.057183 13.151613 9.032920 9.902236 40 H 2.673733 13.235322 11.204428 8.595503 7.992921 41 H 4.601418 10.754042 8.888962 6.245427 6.144743 42 H 11.049367 5.193823 2.567972 4.796051 6.230224 43 H 11.315242 4.804201 3.524016 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610011 2.252488 0.000000 39 H 8.324504 4.699810 2.461204 0.000000 40 H 6.547608 6.332079 4.958371 4.300149 0.000000 41 H 4.131967 4.784576 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828677 10.682522 8.926459 43 H 3.233022 6.967309 8.513355 10.567595 9.494059 41 42 43 41 H 0.000000 42 H 6.576279 0.000000 43 H 7.116837 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974222918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000007 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1928 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2845 105. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000000295 -0.000000648 2 9 -0.000000396 0.000000226 0.000000415 3 9 -0.000000778 0.000001428 0.000000481 4 8 0.000000311 0.000001037 -0.000000883 5 1 0.000000301 0.000001224 -0.000000732 6 7 -0.000000596 0.000002714 -0.000000357 7 7 0.000000141 0.000001846 -0.000000879 8 7 -0.000000181 0.000002024 -0.000000139 9 7 0.000000216 -0.000000531 0.000000042 10 7 0.000000354 -0.000003399 0.000000985 11 6 -0.000000163 0.000002604 -0.000000652 12 6 -0.000000542 0.000002416 -0.000000573 13 6 -0.000000200 0.000001570 -0.000000436 14 6 -0.000000109 0.000000666 -0.000000160 15 6 -0.000000307 0.000000890 0.000000334 16 6 -0.000000076 0.000000519 0.000000094 17 6 -0.000000410 -0.000000028 0.000000489 18 6 -0.000000954 0.000000786 0.000000835 19 6 -0.000000859 0.000000800 0.000000910 20 6 -0.000000591 0.000000698 0.000000595 21 6 -0.000000068 0.000000545 -0.000000454 22 6 0.000000203 -0.000000081 -0.000000199 23 6 0.000000625 -0.000001005 -0.000000616 24 6 0.000000455 -0.000000953 -0.000000151 25 6 0.000000386 -0.000001587 -0.000000024 26 6 0.000000673 -0.000002067 -0.000000165 27 6 0.000000638 -0.000002474 0.000000057 28 6 0.000000369 -0.000002373 0.000000629 29 6 0.000000105 -0.000002085 0.000000673 30 6 0.000000113 -0.000001462 0.000000511 31 6 0.000000414 -0.000003197 0.000000240 32 1 -0.000000092 0.000002615 -0.000000761 33 1 -0.000000697 0.000002430 0.000000124 34 1 0.000000062 0.000000480 -0.000000249 35 1 -0.000000977 0.000000032 0.000001151 36 1 -0.000000251 0.000000371 0.000000176 37 1 0.000000951 -0.000001213 -0.000000738 38 1 0.000000950 -0.000001952 -0.000000512 39 1 0.000000916 -0.000002840 -0.000000153 40 1 -0.000000125 -0.000002128 0.000000972 41 1 -0.000000088 -0.000001231 0.000000599 42 1 -0.000000384 0.000001470 -0.000000105 43 1 0.000000093 0.000001512 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000083 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 62 DE= 3.96D-11 DEPred=-6.69D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00203 0.00217 0.00446 0.00988 0.01076 Eigenvalues --- 0.01313 0.01542 0.01574 0.01665 0.01802 Eigenvalues --- 0.01871 0.01890 0.01972 0.02031 0.02090 Eigenvalues --- 0.02109 0.02146 0.02150 0.02183 0.02200 Eigenvalues --- 0.02206 0.02223 0.02240 0.02366 0.02433 Eigenvalues --- 0.02499 0.02520 0.02545 0.02596 0.02639 Eigenvalues --- 0.03061 0.03301 0.03575 0.04768 0.05305 Eigenvalues --- 0.05835 0.06329 0.06679 0.07039 0.07456 Eigenvalues --- 0.08402 0.08839 0.09230 0.10247 0.12197 Eigenvalues --- 0.13142 0.14997 0.15728 0.15813 0.15992 Eigenvalues --- 0.15999 0.16003 0.16010 0.16074 0.16285 Eigenvalues --- 0.16429 0.16616 0.17793 0.20591 0.21195 Eigenvalues --- 0.21994 0.22302 0.22852 0.22968 0.23844 Eigenvalues --- 0.23922 0.24321 0.24447 0.24656 0.24993 Eigenvalues --- 0.25341 0.25909 0.26155 0.28301 0.28750 Eigenvalues --- 0.29609 0.29895 0.30750 0.32340 0.32606 Eigenvalues --- 0.33264 0.33454 0.34371 0.34823 0.34942 Eigenvalues --- 0.35036 0.35246 0.35275 0.35379 0.35422 Eigenvalues --- 0.35436 0.35543 0.35591 0.35688 0.35978 Eigenvalues --- 0.36216 0.36343 0.38381 0.40232 0.42112 Eigenvalues --- 0.42522 0.43728 0.45615 0.45879 0.46090 Eigenvalues --- 0.46602 0.47743 0.48084 0.48803 0.50083 Eigenvalues --- 0.50921 0.51499 0.52254 0.53557 0.54191 Eigenvalues --- 0.54595 0.56703 0.57189 0.58706 0.60783 Eigenvalues --- 0.65063 0.67385 1.30168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.32771441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02844417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 0.00001 0.00001 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.359723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602432 5.320604 7.275771 2 9 0 -1.119154 7.952021 3.828739 3 9 0 3.884847 9.618831 3.853076 4 8 0 3.103383 5.632197 4.900496 5 1 0 3.261736 5.388475 3.966756 6 7 0 5.284406 7.423974 0.958209 7 7 0 4.383152 6.024180 2.473735 8 7 0 4.961338 7.076817 3.091412 9 7 0 2.044140 7.546167 8.476809 10 7 0 -0.357357 9.391236 15.466323 11 6 0 4.599684 6.279281 1.195802 12 6 0 5.489925 7.900246 2.173471 13 6 0 4.931837 7.178753 4.542079 14 6 0 3.527077 6.935606 5.058858 15 6 0 2.413278 8.014045 4.917143 16 6 0 1.054568 7.524847 4.576868 17 6 0 0.110743 8.382439 4.145483 18 6 0 0.345722 9.813695 4.261744 19 6 0 1.634868 10.188165 4.203211 20 6 0 2.660053 9.353695 4.354589 21 6 0 3.056684 7.588238 6.290869 22 6 0 2.273389 6.928351 7.355943 23 6 0 0.972387 5.537723 8.855423 24 6 0 1.307071 6.770681 9.344711 25 6 0 0.949164 7.317503 10.667133 26 6 0 0.335724 6.520330 11.642475 27 6 0 -0.003998 7.049144 12.877418 28 6 0 0.273157 8.393218 13.154205 29 6 0 0.890799 9.198519 12.191467 30 6 0 1.224907 8.659416 10.958130 31 6 0 -0.076106 8.946275 14.435058 32 1 0 4.251053 5.616814 0.416962 33 1 0 5.997832 8.817180 2.434975 34 1 0 0.823168 6.473128 4.691270 35 1 0 -0.477202 10.450427 4.580923 36 1 0 3.682793 8.380627 6.688897 37 1 0 0.394849 4.755543 9.325768 38 1 0 0.127379 5.474661 11.443547 39 1 0 -0.477862 6.429107 13.629923 40 1 0 1.103712 10.238259 12.413263 41 1 0 1.703071 9.273199 10.204137 42 1 0 5.311333 8.158882 4.820315 43 1 0 5.575018 6.403503 4.967612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119903 0.000000 3 F 5.949707 5.274360 0.000000 4 O 2.826990 4.935592 4.195358 0.000000 5 H 3.702360 5.077698 4.277512 0.977929 0.000000 6 N 7.608724 7.037354 3.893125 4.848604 4.157621 7 N 5.593476 5.985648 3.882321 2.771395 1.972513 8 N 5.645830 6.187246 2.863704 2.968453 2.550564 9 N 2.567242 5.636994 5.391015 4.192290 5.145751 10 N 9.353928 11.750959 12.365904 11.736430 12.702754 11 C 6.846064 6.514255 4.327204 4.047517 3.203409 12 C 6.913799 6.813407 2.889790 4.275079 3.806533 13 C 4.691560 6.141766 2.743154 2.421476 2.515021 14 C 3.350700 4.912611 2.963378 1.379663 1.912252 15 C 3.670861 3.696829 2.423447 2.479863 2.918345 16 C 3.527452 2.338213 3.594319 2.807936 3.131759 17 C 4.625870 1.340981 3.982215 4.133977 4.350233 18 C 5.554417 2.408150 3.567967 5.049517 5.307799 19 C 5.756286 3.567240 2.347156 4.837312 5.073425 20 C 5.090942 4.064925 1.349790 3.787361 4.029319 21 C 2.868283 4.861280 3.279024 2.400295 3.206634 22 C 1.743979 4.999841 4.701655 2.897952 3.851576 23 C 1.714467 5.955747 7.082467 4.493497 5.400227 24 C 2.543714 6.140690 6.701861 4.926859 5.886732 25 C 3.989449 7.172460 7.768250 6.382399 7.346032 26 C 4.702340 8.075944 9.103391 7.341866 8.292123 27 C 6.078398 9.161732 10.157024 8.677260 9.634455 28 C 6.764904 9.439147 10.052732 9.151892 10.117772 29 C 6.301486 8.690736 8.869597 8.412636 9.369293 30 C 4.984974 7.538120 7.647061 7.027636 7.982922 31 C 8.198682 10.703761 11.319003 10.583012 11.549220 32 H 7.358409 6.777354 5.287450 4.628116 3.692143 33 H 7.414776 7.303600 2.668026 4.959915 4.646353 34 H 2.935167 2.589150 4.468993 2.439328 2.765503 35 H 6.156474 2.686990 4.499865 6.011494 6.322991 36 H 3.746474 5.605614 3.100944 3.329860 4.066979 37 H 2.445412 6.536589 8.110611 5.261911 6.110536 38 H 4.423786 8.104102 9.429102 7.189780 8.107652 39 H 6.777290 9.939504 11.171137 9.469070 10.413660 40 H 7.129227 9.157623 9.021929 9.036380 9.976019 41 H 4.920210 7.096208 6.724253 6.583797 7.511687 42 H 5.276460 6.509776 2.258731 3.356428 3.550291 43 H 4.720350 6.964688 3.799632 2.590057 2.717216 6 7 8 9 10 6 N 0.000000 7 N 2.251334 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188016 6.619994 6.142706 0.000000 10 N 15.690283 14.234354 13.666875 7.617399 0.000000 11 C 1.354850 1.321013 2.088108 7.819774 15.424146 12 C 1.321338 2.198802 1.341661 7.192419 14.598414 13 C 3.609510 2.431489 1.454543 4.894476 12.337333 14 C 4.487988 2.871659 2.438830 3.775484 11.376918 15 C 4.925923 3.716209 3.271742 3.609210 10.993556 16 C 5.567441 4.213626 4.203590 4.023586 11.138095 17 C 6.151761 5.158450 5.132639 4.816406 11.375334 18 C 6.404272 5.818784 5.492184 5.078689 11.234562 19 C 5.611588 5.280429 4.688495 5.040962 11.465677 20 C 4.706002 4.194324 3.475011 4.543039 11.514200 21 C 5.781608 4.333163 3.758428 2.409430 9.954669 22 C 7.088220 5.394866 5.043147 1.300228 8.874959 23 C 9.193337 7.252303 7.176654 2.307780 7.766710 24 C 9.304806 7.565042 7.249217 1.377644 6.863800 25 C 10.633385 8.977568 8.575956 2.459426 5.388839 26 C 11.809300 10.034622 9.737898 3.740651 4.831591 27 C 13.045124 11.337295 10.973661 4.879268 3.508944 28 C 13.220982 11.686609 11.179077 5.072663 2.596050 29 C 12.191755 10.803114 10.192248 4.226008 3.509945 30 C 10.862977 9.428889 8.851598 2.840320 4.833521 31 C 14.583483 13.095682 12.551853 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576363 16.185393 33 H 2.151938 3.226383 2.129341 7.331502 14.509790 34 H 5.894277 4.218116 4.477548 4.119769 11.225452 35 H 7.448463 6.903257 6.570967 5.474470 10.937467 36 H 6.026702 4.879646 4.034414 2.564788 9.715315 37 H 10.052081 8.029094 8.068973 3.350891 7.730581 38 H 11.846395 9.943395 9.782240 4.094709 5.635357 39 H 13.955853 12.175958 11.877064 5.844904 3.487276 40 H 12.514658 11.283058 10.572270 4.860806 3.489032 41 H 10.086267 8.803299 8.125962 2.466299 5.652424 42 H 3.931499 3.305285 2.069412 4.941652 12.123953 43 H 4.147425 2.789955 2.085685 5.107567 12.423468 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480940 2.538172 0.000000 14 C 4.062567 3.620603 1.516422 0.000000 15 C 4.651683 4.123887 2.679837 1.556811 0.000000 16 C 5.054789 5.058620 3.892841 2.587048 1.483643 17 C 5.768404 5.749517 4.984887 3.820853 2.456185 18 C 6.323628 5.872393 5.296599 4.363462 2.818347 19 C 5.754478 4.920964 4.476762 3.858980 2.417110 20 C 4.815821 3.857197 3.150639 2.663621 1.473780 21 C 5.482146 4.792805 2.596564 1.471410 1.575565 22 C 6.616666 6.176464 3.879160 2.616942 2.673209 23 C 8.507466 8.404650 6.080721 4.784811 4.870152 24 C 8.802698 8.378477 6.030816 4.829510 4.730012 25 C 10.203446 9.648855 7.307341 6.184192 5.974210 26 C 11.285940 10.868855 8.483715 7.328110 7.195659 27 C 12.579615 12.061594 9.687990 8.579700 8.374976 28 C 12.891508 12.166931 9.866456 8.845749 8.518984 29 C 11.965886 11.099447 8.883839 7.933779 7.525737 30 C 10.599868 9.794741 7.556415 6.562996 6.190497 31 C 14.291738 13.506347 11.228298 10.243966 9.882146 32 H 1.080276 3.135951 4.463150 4.879605 5.419941 33 H 3.151397 1.080335 2.874139 4.065676 4.433420 34 H 5.149558 5.491321 4.171490 2.767694 2.225735 35 H 7.391365 6.921406 6.321635 5.349452 3.795244 36 H 5.952348 4.887287 2.759247 2.183887 2.210241 37 H 9.278941 9.327610 7.024236 5.724512 5.841906 38 H 11.210049 10.980650 8.580036 7.379469 7.366665 39 H 13.431727 13.001117 10.602629 9.474135 9.315753 40 H 12.398660 11.382378 9.272037 8.418283 7.928046 41 H 9.924919 8.984256 6.846206 5.938454 5.481074 42 H 4.144447 2.665441 1.087237 2.176437 2.903287 43 H 3.897853 3.170916 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751296 2.363670 1.343708 0.000000 20 C 2.443701 2.736064 2.361429 1.330511 0.000000 21 C 2.636340 3.729880 4.052076 3.624845 2.650157 22 C 3.092667 4.135029 4.649213 4.579718 3.878134 23 C 4.718203 5.569414 6.307022 6.611245 6.137374 24 C 4.833720 5.573234 6.001723 6.182368 5.779605 25 C 6.094705 6.661003 6.901024 7.105855 6.849922 26 C 7.172767 7.728063 8.082175 8.395441 8.157435 27 C 8.381287 8.833885 9.055103 9.369162 9.222078 28 C 8.656522 9.010193 9.005492 9.230189 9.168044 29 C 7.798084 8.124798 7.972206 8.083642 8.035608 30 C 6.483577 6.908708 6.851782 6.937872 6.793263 31 C 10.024111 10.306706 10.218938 10.447987 10.453153 32 H 5.582376 6.220346 6.902736 6.486706 5.656895 33 H 5.540189 6.145947 6.022995 4.903235 3.887613 34 H 1.082934 2.109716 3.401741 3.833870 3.432953 35 H 3.302326 2.193596 1.088351 2.161547 3.331128 36 H 3.478591 4.385032 4.368158 3.693214 2.727976 37 H 5.536815 6.330122 7.157629 7.569122 7.140502 38 H 7.225941 7.856029 8.393640 8.769955 8.468451 39 H 9.246988 9.701370 9.994824 10.366149 10.219175 40 H 8.293016 8.531486 8.197687 8.227368 8.255112 41 H 5.928191 6.327421 6.119360 6.070661 5.927858 42 H 4.310606 5.248954 5.263811 4.244432 2.945126 43 H 4.673816 5.869445 6.282769 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406151 3.778420 2.421960 28 C 7.449926 6.306077 5.207908 4.267768 2.792790 29 C 6.488538 5.517927 4.953512 3.764532 2.421822 30 C 5.127003 4.131786 3.772282 2.485396 1.400516 31 C 8.830994 7.726967 6.621925 5.705963 4.230997 32 H 6.309977 7.333535 9.053370 9.471174 10.902331 33 H 5.002856 6.454075 8.788179 8.598597 9.772743 34 H 2.964925 3.067711 4.270529 4.687986 6.036537 35 H 4.858435 5.260371 6.671380 6.278363 6.992259 36 H 1.085505 2.130839 4.485782 3.910158 4.942603 37 H 4.931545 3.482846 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723308 2.734310 2.161994 39 H 8.227899 6.868876 5.068890 4.654643 3.406432 40 H 6.951289 6.156307 5.896652 4.634809 3.406415 41 H 4.470462 3.733067 4.038157 2.675449 2.146506 42 H 2.751655 4.143998 6.479122 6.199305 7.343141 43 H 3.081657 4.108569 6.086777 6.124475 7.397193 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455717 1.438208 2.456061 3.723433 32 H 11.923015 13.244620 13.629726 12.757699 11.381177 33 H 11.050478 12.173436 12.159504 11.018909 9.769845 34 H 6.968435 8.247970 8.695431 7.980307 6.649420 35 H 8.122317 8.979113 8.848521 7.833204 6.839128 36 H 6.261111 7.325508 7.309308 6.224344 4.934093 37 H 2.912920 4.246634 5.282463 5.310202 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407643 3.874556 40 H 3.873875 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601361 9.716026 9.741245 8.657705 7.390682 43 H 8.486321 9.700891 9.954346 9.051967 7.739439 31 32 33 34 35 31 C 0.000000 32 H 15.043824 0.000000 33 H 13.450331 4.167248 0.000000 34 H 10.092897 5.545572 6.112496 0.000000 35 H 9.976339 7.940955 7.014175 4.185935 0.000000 36 H 8.628574 6.877409 4.862699 3.975742 5.102273 37 H 6.624868 9.745712 9.765928 4.961061 7.463627 38 H 4.587226 11.773295 11.260064 6.861072 8.498199 39 H 2.673160 14.057197 13.151592 9.032947 9.902294 40 H 2.673733 13.235359 11.204379 8.595586 7.993113 41 H 4.601418 10.754076 8.888915 6.245505 6.144916 42 H 11.049334 5.193825 2.567974 4.796045 6.230219 43 H 11.315186 4.804183 3.524041 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559217 0.000000 38 H 6.610016 2.252479 0.000000 39 H 8.324501 4.699808 2.461204 0.000000 40 H 6.547581 6.332084 4.958370 4.300148 0.000000 41 H 4.131936 4.784579 4.295095 4.957958 2.484111 42 H 2.488556 7.486897 8.828682 10.682513 8.926407 43 H 3.233011 6.967312 8.513357 10.567575 9.493979 41 42 43 41 H 0.000000 42 H 6.576229 0.000000 43 H 7.116763 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266037 0.0637124 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3952505717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000034 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3331 325. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000952 0.000000029 -0.000000748 2 9 -0.000000450 0.000000187 0.000000346 3 9 -0.000000854 0.000001494 0.000000570 4 8 0.000000203 0.000000765 0.000000191 5 1 0.000000329 0.000001275 -0.000001456 6 7 -0.000000850 0.000002351 0.000000169 7 7 -0.000000396 0.000002209 -0.000000688 8 7 -0.000000399 0.000001674 -0.000000624 9 7 0.000000170 -0.000000573 -0.000000113 10 7 0.000000364 -0.000003520 0.000000610 11 6 0.000000091 0.000002381 -0.000001176 12 6 -0.000000189 0.000002837 0.000000016 13 6 0.000000178 0.000001377 -0.000000066 14 6 0.000000101 0.000001083 -0.000000661 15 6 -0.000000549 0.000000655 0.000000196 16 6 -0.000000001 0.000000210 0.000000120 17 6 -0.000000423 0.000001027 0.000000413 18 6 -0.000000786 0.000000030 0.000000981 19 6 -0.000001162 0.000000215 0.000001055 20 6 -0.000000461 0.000001450 0.000000143 21 6 -0.000000106 0.000000346 0.000000042 22 6 0.000000129 -0.000000130 -0.000000418 23 6 0.000000458 -0.000001019 -0.000000205 24 6 0.000000493 -0.000001166 -0.000000321 25 6 0.000000428 -0.000001707 0.000000092 26 6 0.000000561 -0.000001958 0.000000171 27 6 0.000000840 -0.000002935 -0.000000414 28 6 0.000000405 -0.000002382 0.000000453 29 6 0.000000154 -0.000002174 0.000000341 30 6 0.000000194 -0.000001133 0.000000583 31 6 0.000000312 -0.000002843 0.000000935 32 1 -0.000000127 0.000002698 -0.000000854 33 1 -0.000000728 0.000002440 -0.000000110 34 1 0.000000048 0.000000410 -0.000000178 35 1 -0.000000921 0.000000240 0.000001174 36 1 -0.000000197 0.000000469 0.000000025 37 1 0.000000900 -0.000001284 -0.000000798 38 1 0.000000916 -0.000002043 -0.000000507 39 1 0.000000876 -0.000002949 -0.000000092 40 1 -0.000000156 -0.000001924 0.000000942 41 1 -0.000000194 -0.000001166 0.000000683 42 1 -0.000000226 0.000001458 -0.000000174 43 1 0.000000072 0.000001595 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000145 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 63 DE= 1.50D-11 DEPred=-5.36D-11 R=-2.80D-01 Trust test=-2.80D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00250 0.00386 0.01024 0.01056 Eigenvalues --- 0.01296 0.01556 0.01589 0.01669 0.01802 Eigenvalues --- 0.01870 0.01890 0.01974 0.02027 0.02090 Eigenvalues --- 0.02110 0.02146 0.02150 0.02183 0.02202 Eigenvalues --- 0.02207 0.02224 0.02244 0.02356 0.02429 Eigenvalues --- 0.02501 0.02524 0.02558 0.02590 0.02644 Eigenvalues --- 0.03123 0.03308 0.03590 0.04684 0.05322 Eigenvalues --- 0.05831 0.06321 0.06656 0.07003 0.07456 Eigenvalues --- 0.08409 0.08867 0.09203 0.10303 0.12447 Eigenvalues --- 0.13073 0.15018 0.15742 0.15846 0.15991 Eigenvalues --- 0.15997 0.16003 0.16009 0.16050 0.16268 Eigenvalues --- 0.16347 0.16722 0.17788 0.20709 0.21259 Eigenvalues --- 0.22005 0.22303 0.22850 0.22966 0.23858 Eigenvalues --- 0.23936 0.24303 0.24434 0.24660 0.24992 Eigenvalues --- 0.25348 0.25625 0.26094 0.28453 0.28858 Eigenvalues --- 0.29831 0.30241 0.30786 0.32404 0.32886 Eigenvalues --- 0.33314 0.33733 0.34349 0.34829 0.34974 Eigenvalues --- 0.35036 0.35246 0.35265 0.35384 0.35431 Eigenvalues --- 0.35437 0.35530 0.35604 0.35690 0.35982 Eigenvalues --- 0.36212 0.36476 0.38394 0.39954 0.42071 Eigenvalues --- 0.42519 0.44348 0.45546 0.45767 0.46257 Eigenvalues --- 0.46652 0.47733 0.48420 0.48687 0.50370 Eigenvalues --- 0.51117 0.51491 0.52269 0.53490 0.54091 Eigenvalues --- 0.54651 0.56649 0.57365 0.58762 0.60908 Eigenvalues --- 0.65111 0.67540 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.89638664D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10132140D-03 Quartic linear search produced a step of -0.60553. Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78753 0.00000 -0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88739 -0.00000 -0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 0.00000 2.10641 A26 2.03494 -0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 1.94498 -0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 -0.00000 0.00000 0.00000 2.10609 A31 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A32 2.08481 0.00000 -0.00000 0.00000 0.00000 2.08481 A33 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A34 2.11090 0.00000 -0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 -0.00000 -0.00000 0.00000 -0.00000 2.08034 A37 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 -0.00000 -0.00000 0.00000 0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13376 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 -0.00000 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2.10668 A62 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A63 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A64 2.08754 -0.00000 -0.00000 0.00000 -0.00000 2.08754 A65 2.10310 -0.00000 -0.00000 0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A68 2.09115 0.00000 0.00000 -0.00000 0.00000 2.09115 A69 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A72 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 -0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 -0.00000 0.00000 2.07727 A75 2.10016 -0.00000 -0.00000 0.00000 -0.00000 2.10016 A76 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 D1 0.00971 0.00000 -0.00000 0.00000 0.00000 0.00971 D2 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D3 -0.01098 0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 -0.00000 -0.00000 0.00000 -0.00000 3.12607 D5 -0.88902 -0.00000 -0.00002 -0.00000 -0.00002 -0.88904 D6 1.65908 0.00000 -0.00002 -0.00000 -0.00002 1.65906 D7 2.87908 -0.00000 -0.00002 -0.00000 -0.00002 2.87905 D8 -0.00721 0.00000 0.00000 0.00000 0.00000 -0.00721 D9 3.13420 -0.00000 -0.00000 0.00000 -0.00000 3.13420 D10 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D11 -3.12832 -0.00000 0.00000 -0.00000 -0.00000 -3.12832 D12 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D13 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D14 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00512 D15 -3.13629 0.00000 0.00000 -0.00000 0.00000 -3.13629 D16 -0.00357 -0.00000 -0.00000 0.00000 -0.00000 -0.00357 D17 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D18 -3.13757 -0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D19 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D20 -0.84185 0.00000 0.00003 0.00001 0.00003 -0.84182 D21 -2.99332 0.00000 0.00003 0.00001 0.00003 -2.99328 D22 1.21241 0.00000 0.00003 0.00001 0.00003 1.21245 D23 2.29146 0.00000 0.00003 0.00001 0.00004 2.29150 D24 0.14000 0.00000 0.00003 0.00001 0.00004 0.14003 D25 -1.93746 0.00000 0.00003 0.00001 0.00004 -1.93742 D26 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D27 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13565 D28 -0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00331 D29 -3.13755 0.00000 0.00000 -0.00000 0.00000 -3.13755 D30 1.19944 0.00000 0.00001 -0.00000 0.00001 1.19944 D31 -1.30716 0.00000 0.00001 -0.00000 0.00001 -1.30716 D32 -2.61052 -0.00000 0.00001 -0.00000 0.00001 -2.61052 D33 -2.97594 0.00000 0.00001 -0.00000 0.00000 -2.97593 D34 0.80065 0.00000 0.00001 -0.00000 0.00000 0.80065 D35 -0.50271 -0.00000 0.00000 -0.00000 0.00000 -0.50271 D36 -0.87286 0.00000 0.00001 -0.00000 0.00000 -0.87285 D37 2.90373 0.00000 0.00001 -0.00000 0.00000 2.90373 D38 1.60037 -0.00000 0.00001 -0.00000 0.00000 1.60037 D39 -0.04246 -0.00000 0.00000 -0.00000 0.00000 -0.04246 D40 -2.56167 -0.00000 -0.00000 0.00000 0.00000 -2.56167 D41 2.45405 -0.00000 -0.00000 0.00000 0.00000 2.45405 D42 -0.06516 -0.00000 -0.00000 0.00001 0.00000 -0.06516 D43 0.07370 0.00000 -0.00000 0.00000 -0.00000 0.07370 D44 2.66504 0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 0.00000 -0.00000 -0.00000 -0.00000 -2.39172 D46 0.19962 0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88224 -0.00000 -0.00000 0.00000 -0.00000 -2.88224 D48 0.27401 -0.00000 -0.00000 0.00000 0.00000 0.27401 D49 -0.29368 -0.00000 -0.00000 -0.00000 -0.00000 -0.29369 D50 2.86256 0.00000 0.00000 -0.00000 0.00000 2.86256 D51 2.28231 -0.00000 -0.00000 0.00000 -0.00000 2.28231 D52 -0.84463 0.00000 -0.00000 0.00000 0.00000 -0.84463 D53 0.08565 -0.00000 0.00000 -0.00000 0.00000 0.08565 D54 3.07839 -0.00000 0.00000 -0.00000 0.00000 3.07840 D55 -2.46150 -0.00000 -0.00000 0.00000 0.00000 -2.46149 D56 0.53125 0.00000 0.00000 0.00000 0.00000 0.53125 D57 1.25642 0.00000 0.00000 0.00000 0.00000 1.25642 D58 -2.03402 0.00000 0.00000 -0.00000 0.00000 -2.03402 D59 -0.19848 0.00000 0.00000 -0.00000 0.00000 -0.19847 D60 -2.55351 0.00000 0.00000 -0.00000 0.00000 -2.55351 D61 2.32444 0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 -0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 -0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 -0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 0.00000 0.00000 0.00000 -2.82713 D68 0.52388 -0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 0.00000 -0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 -0.00000 0.00000 -0.00000 -0.27672 D72 2.63960 0.00000 -0.00000 0.00000 -0.00000 2.63959 D73 2.73175 0.00000 0.00000 -0.00000 -0.00000 2.73175 D74 -0.25465 -0.00000 0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13192 0.00000 0.00002 0.00000 0.00002 -0.13189 D76 2.99681 0.00000 0.00002 -0.00000 0.00002 2.99683 D77 1.18582 0.00000 0.00002 0.00000 0.00002 1.18584 D78 -1.96864 0.00000 0.00002 -0.00000 0.00002 -1.96862 D79 -2.74632 0.00000 0.00002 0.00000 0.00002 -2.74630 D80 0.38240 0.00000 0.00002 0.00000 0.00002 0.38242 D81 0.01056 -0.00000 -0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D83 -3.12600 0.00000 0.00000 -0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 0.00000 0.00759 D85 -3.01287 0.00000 0.00002 -0.00001 0.00001 -3.01286 D86 0.12955 0.00000 0.00002 -0.00001 0.00001 0.12955 D87 0.13706 0.00000 0.00002 -0.00001 0.00001 0.13707 D88 -3.00371 0.00000 0.00002 -0.00001 0.00001 -3.00370 D89 -3.13346 0.00000 0.00000 -0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 -0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00522 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 -0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.550165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602473 5.320586 7.275785 2 9 0 -1.119153 7.952032 3.828781 3 9 0 3.884854 9.618824 3.853071 4 8 0 3.103387 5.632190 4.900496 5 1 0 3.261714 5.388480 3.966748 6 7 0 5.284403 7.423977 0.958198 7 7 0 4.383099 6.024207 2.473716 8 7 0 4.961329 7.076816 3.091399 9 7 0 2.044150 7.546162 8.476810 10 7 0 -0.357410 9.391255 15.466295 11 6 0 4.599638 6.279309 1.195783 12 6 0 5.489946 7.900231 2.173463 13 6 0 4.931843 7.178742 4.542067 14 6 0 3.527086 6.935598 5.058857 15 6 0 2.413290 8.014041 4.917153 16 6 0 1.054575 7.524848 4.576889 17 6 0 0.110748 8.382444 4.145515 18 6 0 0.345733 9.813699 4.261778 19 6 0 1.634880 10.188163 4.203233 20 6 0 2.660065 9.353691 4.354598 21 6 0 3.056704 7.588229 6.290873 22 6 0 2.273411 6.928342 7.355948 23 6 0 0.972419 5.537709 8.855433 24 6 0 1.307087 6.770674 9.344714 25 6 0 0.949167 7.317502 10.667130 26 6 0 0.335738 6.520326 11.642477 27 6 0 -0.003998 7.049145 12.877414 28 6 0 0.273132 8.393227 13.154190 29 6 0 0.890763 9.198531 12.191447 30 6 0 1.224886 8.659423 10.958116 31 6 0 -0.076147 8.946290 14.435036 32 1 0 4.250978 5.616863 0.416940 33 1 0 5.997890 8.817144 2.434972 34 1 0 0.823172 6.473130 4.691293 35 1 0 -0.477184 10.450434 4.580968 36 1 0 3.682819 8.380615 6.688900 37 1 0 0.394887 4.755526 9.325781 38 1 0 0.127412 5.474652 11.443558 39 1 0 -0.477853 6.429107 13.629923 40 1 0 1.103656 10.238276 12.413234 41 1 0 1.703041 9.273208 10.204119 42 1 0 5.311346 8.158867 4.820306 43 1 0 5.575023 6.403486 4.967592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826984 4.935594 4.195359 0.000000 5 H 3.702353 5.077679 4.277503 0.977930 0.000000 6 N 7.608729 7.037373 3.893119 4.848612 4.157630 7 N 5.593464 5.985607 3.882286 2.771390 1.972511 8 N 5.645825 6.187245 2.863695 2.968454 2.550570 9 N 2.567241 5.636966 5.391018 4.192290 5.145747 10 N 9.353927 11.750887 12.365904 11.736431 12.702750 11 C 6.846062 6.514234 4.327176 4.047520 3.203414 12 C 6.913805 6.813439 2.889803 4.275088 3.806545 13 C 4.691552 6.141767 2.743156 2.421476 2.515027 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670867 3.696830 2.423448 2.479864 2.918332 16 C 3.527463 2.338214 3.594319 2.807937 3.131741 17 C 4.625884 1.340982 3.982214 4.133979 4.350214 18 C 5.554430 2.408149 3.567967 5.049518 5.307782 19 C 5.756294 3.567239 2.347157 4.837311 5.073408 20 C 5.090950 4.064925 1.349790 3.787362 4.029306 21 C 2.868282 4.861279 3.279029 2.400295 3.206631 22 C 1.743978 4.999834 4.701659 2.897951 3.851571 23 C 1.714468 5.955741 7.082472 4.493494 5.400221 24 C 2.543713 6.140664 6.701865 4.926857 5.886727 25 C 3.989449 7.172419 7.768253 6.382399 7.346028 26 C 4.702340 8.075911 9.103393 7.341865 8.292119 27 C 6.078397 9.161688 10.157026 8.677259 9.634451 28 C 6.764903 9.439086 10.052733 9.151892 10.117767 29 C 6.301485 8.690667 8.869596 8.412637 9.369289 30 C 4.984974 7.538059 7.647061 7.027636 7.982917 31 C 8.198681 10.703693 11.319003 10.583012 11.549216 32 H 7.358404 6.777313 5.287413 4.628118 3.692146 33 H 7.414788 7.303658 2.668074 4.959928 4.646368 34 H 2.935177 2.589151 4.468994 2.439329 2.765487 35 H 6.156489 2.686992 4.499865 6.011495 6.322974 36 H 3.746471 5.605613 3.100952 3.329860 4.066978 37 H 2.445412 6.536587 8.110616 5.261907 6.110529 38 H 4.423785 8.104083 9.429105 7.189778 8.107649 39 H 6.777289 9.939464 11.171139 9.469069 10.413656 40 H 7.129226 9.157544 9.021927 9.036381 9.976014 41 H 4.920210 7.096141 6.724253 6.583798 7.511682 42 H 5.276453 6.509779 2.258738 3.356428 3.550296 43 H 4.720337 6.964688 3.799635 2.590055 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619983 6.142708 0.000000 10 N 15.690287 14.234345 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192430 14.598428 13 C 3.609509 2.431492 1.454543 4.894483 12.337349 14 C 4.487993 2.871646 2.438829 3.775485 11.376921 15 C 4.925930 3.716178 3.271738 3.609201 10.993539 16 C 5.567455 4.213590 4.203587 4.023567 11.138058 17 C 6.151776 5.158409 5.132637 4.816381 11.375277 18 C 6.404285 5.818741 5.492180 5.078665 11.234504 19 C 5.611594 5.280385 4.688488 5.040945 11.465638 20 C 4.706004 4.194286 3.475003 4.543032 11.514182 21 C 5.781612 4.333149 3.758427 2.409430 9.954670 22 C 7.088225 5.394853 5.043147 1.300228 8.874958 23 C 9.193342 7.252292 7.176653 2.307780 7.766708 24 C 9.304811 7.565031 7.249218 1.377644 6.863800 25 C 10.633389 8.977558 8.575959 2.459426 5.388839 26 C 11.809305 10.034613 9.737901 3.740650 4.831591 27 C 13.045128 11.337286 10.973664 4.879267 3.508944 28 C 13.220987 11.686600 11.179082 5.072663 2.596050 29 C 12.191759 10.803103 10.192254 4.226009 3.509945 30 C 10.862981 9.428877 8.851603 2.840321 4.833521 31 C 14.583487 13.095672 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576351 16.185376 33 H 2.151938 3.226383 2.129342 7.331525 14.509819 34 H 5.894293 4.218088 4.477549 4.119748 11.225413 35 H 7.448476 6.903214 6.570962 5.474441 10.937392 36 H 6.026704 4.879634 4.034413 2.564794 9.715324 37 H 10.052086 8.029084 8.068971 3.350892 7.730580 38 H 11.846400 9.943388 9.782241 4.094708 5.635357 39 H 13.955858 12.175951 11.877067 5.844903 3.487276 40 H 12.514662 11.283047 10.572278 4.860806 3.489032 41 H 10.086271 8.803287 8.125968 2.466301 5.652424 42 H 3.931496 3.305284 2.069411 4.941660 12.123971 43 H 4.147420 2.789974 2.085687 5.107581 12.423498 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620613 1.516422 0.000000 15 C 4.651667 4.123906 2.679836 1.556811 0.000000 16 C 5.054772 5.058645 3.892841 2.587048 1.483643 17 C 5.768381 5.749547 4.984888 3.820853 2.456185 18 C 6.323602 5.872422 5.296599 4.363462 2.818347 19 C 5.754449 4.920989 4.476761 3.858978 2.417108 20 C 4.815794 3.857217 3.150639 2.663621 1.473780 21 C 5.482139 4.792815 2.596564 1.471410 1.575565 22 C 6.616661 6.176473 3.879161 2.616941 2.673206 23 C 8.507463 8.404659 6.080720 4.784810 4.870152 24 C 8.802693 8.378488 6.030821 4.829510 4.730005 25 C 10.203440 9.648866 7.307350 6.184193 5.974199 26 C 11.285936 10.868865 8.483721 7.328111 7.195651 27 C 12.579610 12.061605 9.687999 8.579701 8.374966 28 C 12.891500 12.166945 9.866469 8.845750 8.518969 29 C 11.965877 11.099462 8.883855 7.933782 7.525719 30 C 10.599860 9.794755 7.556429 6.562998 6.190481 31 C 14.291730 13.506361 11.228313 10.243969 9.882129 32 H 1.080276 3.135951 4.463152 4.879599 5.419915 33 H 3.151397 1.080335 2.874138 4.065694 4.433459 34 H 5.149548 5.491345 4.171491 2.767694 2.225735 35 H 7.391338 6.921435 6.321634 5.349451 3.795244 36 H 5.952341 4.887294 2.759248 2.183887 2.210241 37 H 9.278939 9.327617 7.024234 5.724511 5.841906 38 H 11.210047 10.980658 8.580038 7.379468 7.366661 39 H 13.431723 13.001127 10.602636 9.474135 9.315744 40 H 12.398649 11.382394 9.272056 8.418286 7.928025 41 H 9.924909 8.984272 6.846224 5.938457 5.481055 42 H 4.144446 2.665439 1.087237 2.176437 2.903289 43 H 3.897863 3.170904 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052075 3.624842 2.650159 22 C 3.092661 4.135022 4.649206 4.579713 3.878135 23 C 4.718200 5.569410 6.307020 6.611244 6.137377 24 C 4.833704 5.573213 6.001703 6.182354 5.779601 25 C 6.094681 6.660970 6.900991 7.105833 6.849913 26 C 7.172749 7.728037 8.082149 8.395424 8.157429 27 C 8.381263 8.833850 9.055068 9.369139 9.222069 28 C 8.656490 9.010145 9.005443 9.230156 9.168029 29 C 7.798047 8.124742 7.972148 8.083603 8.035590 30 C 6.483542 6.908658 6.851730 6.937837 6.793247 31 C 10.024075 10.306653 10.218883 10.447950 10.453137 32 H 5.582346 6.220307 6.902692 6.486661 5.656858 33 H 5.540236 6.146004 6.023057 4.903295 3.887663 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478591 4.385031 4.368156 3.693213 2.727979 37 H 5.536813 6.330120 7.157630 7.569123 7.140505 38 H 7.225930 7.856015 8.393626 8.769946 8.468449 39 H 9.246967 9.701339 9.994794 10.366129 10.219168 40 H 8.292972 8.531421 8.197618 8.227322 8.255090 41 H 5.928152 6.327364 6.119300 6.070619 5.927839 42 H 4.310608 5.248957 5.263814 4.244435 2.945128 43 H 4.673816 5.869445 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309966 7.333525 9.053363 9.471163 10.902318 33 H 5.002877 6.454094 8.788196 8.598617 9.772766 34 H 2.964923 3.067703 4.270521 4.687967 6.036511 35 H 4.858432 5.260364 6.671377 6.278338 6.992218 36 H 1.085505 2.130841 4.485783 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840152 2.723307 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406432 40 H 6.951291 6.156308 5.896652 4.634809 3.406415 41 H 4.470464 3.733068 4.038157 2.675450 2.146507 42 H 2.751656 4.143999 6.479122 6.199311 7.343151 43 H 3.081658 4.108572 6.086777 6.124485 7.397210 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244609 13.629710 12.757680 11.381160 33 H 11.050498 12.173457 12.159531 11.018938 9.769874 34 H 6.968413 8.247944 8.695397 7.980268 6.649385 35 H 8.122284 8.979069 8.848458 7.833130 6.839063 36 H 6.261115 7.325513 7.309316 6.224354 4.934103 37 H 2.912920 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716036 9.741260 8.657724 7.390699 43 H 8.486334 9.700909 9.954371 9.051997 7.739465 31 32 33 34 35 31 C 0.000000 32 H 15.043807 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092860 5.545552 6.112536 0.000000 35 H 9.976269 7.940911 7.014237 4.185935 0.000000 36 H 8.628583 6.877399 4.862717 3.975741 5.102270 37 H 6.624867 9.745706 9.765943 4.961055 7.463628 38 H 4.587226 11.773289 11.260080 6.861058 8.498181 39 H 2.673160 14.057187 13.151613 9.032924 9.902256 40 H 2.673733 13.235338 11.204412 8.595543 7.993025 41 H 4.601418 10.754056 8.888946 6.245467 6.144841 42 H 11.049351 5.193823 2.567973 4.796047 6.230221 43 H 11.315214 4.804197 3.524021 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610016 2.252480 0.000000 39 H 8.324505 4.699808 2.461204 0.000000 40 H 6.547594 6.332083 4.958371 4.300149 0.000000 41 H 4.131950 4.784579 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828684 10.682522 8.926430 43 H 3.233013 6.967309 8.513362 10.567590 9.494015 41 42 43 41 H 0.000000 42 H 6.576250 0.000000 43 H 7.116795 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266052 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3963204240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000009 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1938 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3294 2691. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000569 -0.000000235 -0.000000753 2 9 -0.000000384 0.000000155 0.000000421 3 9 -0.000000884 0.000001416 0.000000567 4 8 0.000000232 0.000000833 -0.000000655 5 1 0.000000318 0.000001231 -0.000000862 6 7 -0.000000519 0.000002794 -0.000000527 7 7 0.000000162 0.000002116 -0.000000626 8 7 -0.000000363 0.000001806 -0.000000604 9 7 0.000000171 -0.000000551 0.000000029 10 7 0.000000341 -0.000003437 0.000000789 11 6 -0.000000251 0.000002362 -0.000000547 12 6 -0.000000587 0.000002420 0.000000116 13 6 -0.000000067 0.000001435 -0.000000405 14 6 0.000000125 0.000001158 -0.000000452 15 6 -0.000000322 0.000000573 0.000000047 16 6 -0.000000217 0.000000474 0.000000098 17 6 -0.000000485 0.000000594 0.000000421 18 6 -0.000000791 0.000000223 0.000000926 19 6 -0.000000921 0.000000719 0.000000892 20 6 -0.000000579 0.000001101 0.000000458 21 6 -0.000000092 0.000000381 0.000000068 22 6 0.000000236 -0.000000140 -0.000000231 23 6 0.000000745 -0.000000938 -0.000000500 24 6 0.000000413 -0.000001024 -0.000000231 25 6 0.000000431 -0.000001539 0.000000034 26 6 0.000000676 -0.000001990 -0.000000156 27 6 0.000000721 -0.000002457 0.000000015 28 6 0.000000368 -0.000002530 0.000000427 29 6 0.000000062 -0.000002080 0.000000693 30 6 0.000000146 -0.000001553 0.000000445 31 6 0.000000380 -0.000003039 0.000000653 32 1 -0.000000090 0.000002660 -0.000000895 33 1 -0.000000760 0.000002475 -0.000000011 34 1 0.000000074 0.000000352 -0.000000238 35 1 -0.000000919 0.000000134 0.000001201 36 1 -0.000000237 0.000000508 0.000000084 37 1 0.000000939 -0.000001245 -0.000000779 38 1 0.000000934 -0.000002007 -0.000000507 39 1 0.000000907 -0.000002876 -0.000000151 40 1 -0.000000144 -0.000002056 0.000000952 41 1 -0.000000121 -0.000001181 0.000000599 42 1 -0.000000301 0.000001447 -0.000000117 43 1 0.000000081 0.000001511 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003437 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000043 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 64 DE= -5.78D-11 DEPred=-3.55D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00193 0.00221 0.00427 0.01010 0.01054 Eigenvalues --- 0.01314 0.01547 0.01585 0.01674 0.01802 Eigenvalues --- 0.01874 0.01889 0.01973 0.02031 0.02090 Eigenvalues --- 0.02109 0.02146 0.02150 0.02184 0.02202 Eigenvalues --- 0.02207 0.02224 0.02242 0.02377 0.02435 Eigenvalues --- 0.02493 0.02506 0.02554 0.02594 0.02641 Eigenvalues --- 0.03068 0.03306 0.03587 0.04777 0.05310 Eigenvalues --- 0.05839 0.06334 0.06675 0.07050 0.07504 Eigenvalues --- 0.08408 0.08919 0.09234 0.10388 0.12279 Eigenvalues --- 0.13138 0.15022 0.15768 0.15830 0.15991 Eigenvalues --- 0.15998 0.16003 0.16010 0.16074 0.16279 Eigenvalues --- 0.16390 0.16763 0.17795 0.20643 0.21270 Eigenvalues --- 0.21998 0.22293 0.22862 0.22967 0.23845 Eigenvalues --- 0.23931 0.24356 0.24464 0.24675 0.24989 Eigenvalues --- 0.25363 0.25827 0.26159 0.28396 0.28892 Eigenvalues --- 0.29894 0.29997 0.30801 0.32419 0.32719 Eigenvalues --- 0.33234 0.33465 0.34389 0.34834 0.34951 Eigenvalues --- 0.35036 0.35248 0.35272 0.35389 0.35427 Eigenvalues --- 0.35437 0.35545 0.35604 0.35690 0.35983 Eigenvalues --- 0.36210 0.36417 0.38366 0.40147 0.42103 Eigenvalues --- 0.42519 0.43972 0.45598 0.45836 0.46223 Eigenvalues --- 0.46626 0.47745 0.48432 0.49115 0.50070 Eigenvalues --- 0.51166 0.51478 0.52287 0.53473 0.54101 Eigenvalues --- 0.54721 0.56620 0.57103 0.58724 0.60817 Eigenvalues --- 0.65016 0.67578 1.30113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.18212592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62390 0.37610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 -0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 -0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 -0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 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3.07840 0.00000 -0.00000 0.00000 0.00000 3.07840 D55 -2.46149 -0.00000 -0.00000 0.00000 -0.00000 -2.46149 D56 0.53125 -0.00000 -0.00000 0.00000 0.00000 0.53125 D57 1.25642 -0.00000 -0.00000 0.00000 0.00000 1.25642 D58 -2.03402 0.00000 -0.00000 0.00000 0.00000 -2.03401 D59 -0.19847 0.00000 -0.00000 0.00000 0.00000 -0.19847 D60 -2.55351 0.00000 -0.00000 0.00000 0.00000 -2.55351 D61 2.32444 -0.00000 -0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 0.00000 -0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 -0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 -0.00000 0.00000 0.00000 -2.82713 D68 0.52388 0.00000 -0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 -0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 -0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00000 -0.00000 -0.27672 D72 2.63959 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0.00000 -0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.587074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602464 5.320591 7.275780 2 9 0 -1.119153 7.952037 3.828777 3 9 0 3.884855 9.618827 3.853072 4 8 0 3.103386 5.632192 4.900496 5 1 0 3.261720 5.388478 3.966750 6 7 0 5.284396 7.423974 0.958199 7 7 0 4.383116 6.024193 2.473721 8 7 0 4.961331 7.076813 3.091401 9 7 0 2.044151 7.546162 8.476810 10 7 0 -0.357407 9.391253 15.466297 11 6 0 4.599649 6.279295 1.195788 12 6 0 5.489933 7.900234 2.173462 13 6 0 4.931843 7.178743 4.542069 14 6 0 3.527085 6.935600 5.058857 15 6 0 2.413289 8.014043 4.917151 16 6 0 1.054574 7.524850 4.576885 17 6 0 0.110748 8.382448 4.145512 18 6 0 0.345734 9.813703 4.261780 19 6 0 1.634880 10.188166 4.203235 20 6 0 2.660065 9.353694 4.354598 21 6 0 3.056702 7.588231 6.290872 22 6 0 2.273408 6.928343 7.355947 23 6 0 0.972412 5.537712 8.855430 24 6 0 1.307085 6.770675 9.344713 25 6 0 0.949168 7.317501 10.667131 26 6 0 0.335741 6.520325 11.642478 27 6 0 -0.003994 7.049143 12.877415 28 6 0 0.273135 8.393225 13.154191 29 6 0 0.890765 9.198529 12.191448 30 6 0 1.224887 8.659422 10.958117 31 6 0 -0.076144 8.946287 14.435038 32 1 0 4.250998 5.616842 0.416946 33 1 0 5.997863 8.817156 2.434967 34 1 0 0.823171 6.473132 4.691285 35 1 0 -0.477183 10.450437 4.580973 36 1 0 3.682815 8.380618 6.688899 37 1 0 0.394876 4.755530 9.325775 38 1 0 0.127415 5.474650 11.443558 39 1 0 -0.477849 6.429103 13.629924 40 1 0 1.103657 10.238275 12.413235 41 1 0 1.703040 9.273208 10.204119 42 1 0 5.311346 8.158869 4.820305 43 1 0 5.575023 6.403488 4.967595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119916 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826984 4.935595 4.195360 0.000000 5 H 3.702353 5.077688 4.277508 0.977930 0.000000 6 N 7.608724 7.037366 3.893121 4.848608 4.157625 7 N 5.593466 5.985627 3.882302 2.771392 1.972511 8 N 5.645824 6.187247 2.863700 2.968453 2.550566 9 N 2.567241 5.636971 5.391018 4.192289 5.145747 10 N 9.353927 11.750892 12.365903 11.736429 12.702750 11 C 6.846060 6.514245 4.327189 4.047519 3.203411 12 C 6.913800 6.813426 2.889798 4.275083 3.806538 13 C 4.691553 6.141769 2.743157 2.421476 2.515025 14 C 3.350697 4.912613 2.963380 1.379664 1.912251 15 C 3.670865 3.696830 2.423448 2.479864 2.918336 16 C 3.527461 2.338214 3.594319 2.807937 3.131748 17 C 4.625879 1.340982 3.982215 4.133980 4.350223 18 C 5.554423 2.408149 3.567968 5.049519 5.307790 19 C 5.756289 3.567238 2.347157 4.837311 5.073414 20 C 5.090947 4.064925 1.349790 3.787362 4.029311 21 C 2.868282 4.861278 3.279028 2.400294 3.206632 22 C 1.743978 4.999835 4.701658 2.897950 3.851571 23 C 1.714468 5.955741 7.082471 4.493493 5.400221 24 C 2.543713 6.140668 6.701864 4.926856 5.886727 25 C 3.989449 7.172424 7.768252 6.382397 7.346028 26 C 4.702340 8.075917 9.103393 7.341864 8.292119 27 C 6.078397 9.161694 10.157026 8.677257 9.634451 28 C 6.764903 9.439092 10.052732 9.151891 10.117767 29 C 6.301485 8.690672 8.869596 8.412636 9.369289 30 C 4.984973 7.538063 7.647061 7.027635 7.982918 31 C 8.198681 10.703699 11.319002 10.583011 11.549216 32 H 7.358404 6.777334 5.287430 4.628117 3.692144 33 H 7.414781 7.303633 2.668052 4.959922 4.646361 34 H 2.935177 2.589151 4.468994 2.439330 2.765492 35 H 6.156479 2.686992 4.499865 6.011494 6.322982 36 H 3.746473 5.605611 3.100950 3.329860 4.066979 37 H 2.445412 6.536584 8.110615 5.261906 6.110529 38 H 4.423785 8.104090 9.429105 7.189776 8.107648 39 H 6.777289 9.939471 11.171139 9.469067 10.413655 40 H 7.129226 9.157548 9.021927 9.036380 9.976015 41 H 4.920210 7.096144 6.724252 6.583798 7.511683 42 H 5.276456 6.509779 2.258737 3.356429 3.550294 43 H 4.720340 6.964689 3.799636 2.590055 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619987 6.142708 0.000000 10 N 15.690285 14.234349 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819770 15.424141 12 C 1.321338 2.198802 1.341661 7.192425 14.598424 13 C 3.609509 2.431491 1.454543 4.894482 12.337347 14 C 4.487990 2.871651 2.438828 3.775484 11.376920 15 C 4.925925 3.716190 3.271739 3.609203 10.993541 16 C 5.567447 4.213605 4.203587 4.023573 11.138063 17 C 6.151770 5.158428 5.132639 4.816385 11.375281 18 C 6.404283 5.818762 5.492184 5.078665 11.234504 19 C 5.611594 5.280406 4.688493 5.040945 11.465637 20 C 4.706003 4.194303 3.475007 4.543034 11.514183 21 C 5.781610 4.333155 3.758427 2.409430 9.954670 22 C 7.088221 5.394858 5.043146 1.300228 8.874958 23 C 9.193337 7.252295 7.176652 2.307781 7.766708 24 C 9.304807 7.565034 7.249217 1.377644 6.863800 25 C 10.633386 8.977561 8.575958 2.459426 5.388839 26 C 11.809301 10.034615 9.737899 3.740650 4.831591 27 C 13.045125 11.337288 10.973663 4.879267 3.508944 28 C 13.220984 11.686603 11.179081 5.072663 2.596050 29 C 12.191757 10.803108 10.192254 4.226009 3.509944 30 C 10.862979 9.428882 8.851603 2.840321 4.833520 31 C 14.583484 13.095676 12.551859 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576355 16.185381 33 H 2.151938 3.226384 2.129342 7.331516 14.509811 34 H 5.894283 4.218098 4.477547 4.119756 11.225421 35 H 7.448474 6.903235 6.570966 5.474439 10.937390 36 H 6.026703 4.879640 4.034414 2.564793 9.715323 37 H 10.052081 8.029085 8.068970 3.350892 7.730579 38 H 11.846395 9.943388 9.782239 4.094708 5.635357 39 H 13.955854 12.175952 11.877065 5.844903 3.487277 40 H 12.514661 11.283053 10.572279 4.860806 3.489032 41 H 10.086269 8.803293 8.125969 2.466301 5.652423 42 H 3.931496 3.305285 2.069411 4.941660 12.123971 43 H 4.147423 2.789967 2.085687 5.107577 12.423494 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062565 3.620607 1.516421 0.000000 15 C 4.651673 4.123896 2.679837 1.556810 0.000000 16 C 5.054778 5.058633 3.892842 2.587049 1.483643 17 C 5.768393 5.749534 4.984889 3.820854 2.456185 18 C 6.323617 5.872412 5.296600 4.363462 2.818346 19 C 5.754464 4.920980 4.476762 3.858978 2.417107 20 C 4.815806 3.857208 3.150640 2.663621 1.473781 21 C 5.482142 4.792810 2.596565 1.471410 1.575565 22 C 6.616662 6.176468 3.879161 2.616941 2.673207 23 C 8.507462 8.404654 6.080721 4.784811 4.870152 24 C 8.802694 8.378482 6.030820 4.829510 4.730006 25 C 10.203441 9.648862 7.307348 6.184193 5.974202 26 C 11.285936 10.868860 8.483719 7.328110 7.195653 27 C 12.579611 12.061600 9.687997 8.579700 8.374968 28 C 12.891502 12.166940 9.866467 8.845750 8.518971 29 C 11.965880 11.099458 8.883854 7.933781 7.525722 30 C 10.599863 9.794751 7.556428 6.562998 6.190483 31 C 14.291733 13.506357 11.228312 10.243968 9.882132 32 H 1.080276 3.135951 4.463152 4.879602 5.419925 33 H 3.151397 1.080335 2.874139 4.065685 4.433441 34 H 5.149549 5.491332 4.171491 2.767695 2.225735 35 H 7.391355 6.921425 6.321634 5.349450 3.795242 36 H 5.952345 4.887291 2.759249 2.183887 2.210240 37 H 9.278937 9.327612 7.024235 5.724511 5.841906 38 H 11.210046 10.980653 8.580036 7.379467 7.366663 39 H 13.431723 13.001122 10.602634 9.474135 9.315747 40 H 12.398653 11.382390 9.272055 8.418286 7.928028 41 H 9.924913 8.984268 6.846223 5.938457 5.481057 42 H 4.144446 2.665438 1.087237 2.176438 2.903289 43 H 3.897859 3.170910 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624840 2.650158 22 C 3.092663 4.135022 4.649204 4.579711 3.878134 23 C 4.718201 5.569408 6.307015 6.611240 6.137375 24 C 4.833708 5.573215 6.001702 6.182353 5.779602 25 C 6.094686 6.660973 6.900991 7.105833 6.849914 26 C 7.172754 7.728041 8.082150 8.395425 8.157430 27 C 8.381268 8.833855 9.055068 9.369139 9.222070 28 C 8.656495 9.010149 9.005443 9.230156 9.168030 29 C 7.798052 8.124746 7.972147 8.083603 8.035591 30 C 6.483547 6.908661 6.851730 6.937837 6.793248 31 C 10.024080 10.306657 10.218883 10.447950 10.453138 32 H 5.582358 6.220326 6.902716 6.486684 5.656875 33 H 5.540214 6.145979 6.023032 4.903270 3.887641 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368151 3.693208 2.727976 37 H 5.536813 6.330117 7.157623 7.569119 7.140504 38 H 7.225936 7.856019 8.393627 8.769946 8.468450 39 H 9.246973 9.701344 9.994795 10.366130 10.219169 40 H 8.292977 8.531424 8.197617 8.227321 8.255091 41 H 5.928156 6.327367 6.119298 6.070618 5.927839 42 H 4.310608 5.248957 5.263813 4.244434 2.945128 43 H 4.673817 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309971 7.333528 9.053364 9.471166 10.902321 33 H 5.002868 6.454086 8.788188 8.598609 9.772758 34 H 2.964925 3.067707 4.270525 4.687974 6.036519 35 H 4.858428 5.260359 6.671370 6.278335 6.992216 36 H 1.085505 2.130841 4.485784 3.910161 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479124 6.199311 7.343151 43 H 3.081658 4.108571 6.086777 6.124482 7.397206 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923007 13.244611 13.629714 12.757686 11.381166 33 H 11.050490 12.173449 12.159523 11.018930 9.769865 34 H 6.968421 8.247952 8.695405 7.980276 6.649392 35 H 8.122283 8.979068 8.848456 7.833127 6.839060 36 H 6.261114 7.325512 7.309315 6.224353 4.934102 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716036 9.741260 8.657724 7.390700 43 H 8.486330 9.700904 9.954367 9.051993 7.739462 31 32 33 34 35 31 C 0.000000 32 H 15.043811 0.000000 33 H 13.450350 4.167248 0.000000 34 H 10.092868 5.545558 6.112516 0.000000 35 H 9.976266 7.940936 7.014212 4.185935 0.000000 36 H 8.628582 6.877404 4.862710 3.975742 5.102263 37 H 6.624867 9.745705 9.765936 4.961057 7.463618 38 H 4.587227 11.773289 11.260072 6.861066 8.498180 39 H 2.673161 14.057189 13.151605 9.032932 9.902255 40 H 2.673733 13.235345 11.204404 8.595550 7.993022 41 H 4.601417 10.754063 8.888938 6.245473 6.144837 42 H 11.049351 5.193824 2.567973 4.796047 6.230219 43 H 11.315210 4.804192 3.524031 4.760388 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252482 0.000000 39 H 8.324504 4.699808 2.461203 0.000000 40 H 6.547593 6.332082 4.958371 4.300149 0.000000 41 H 4.131949 4.784579 4.295095 4.957958 2.484111 42 H 2.488560 7.486899 8.828684 10.682521 8.926431 43 H 3.233014 6.967310 8.513358 10.567585 9.494011 41 42 43 41 H 0.000000 42 H 6.576251 0.000000 43 H 7.116792 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266050 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3961890561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000012 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2732 1303. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000643 -0.000000277 -0.000000711 2 9 -0.000000344 0.000000177 0.000000424 3 9 -0.000000771 0.000001402 0.000000462 4 8 0.000000311 0.000000865 -0.000000755 5 1 0.000000260 0.000001229 -0.000000812 6 7 -0.000000442 0.000002659 -0.000000284 7 7 -0.000000235 0.000002048 -0.000000673 8 7 -0.000000170 0.000001939 -0.000000383 9 7 0.000000097 -0.000000506 -0.000000029 10 7 0.000000347 -0.000003445 0.000000812 11 6 -0.000000202 0.000002609 -0.000000750 12 6 -0.000000440 0.000002349 -0.000000304 13 6 -0.000000114 0.000001502 -0.000000386 14 6 -0.000000006 0.000000973 -0.000000275 15 6 -0.000000242 0.000000703 0.000000062 16 6 -0.000000221 0.000000466 0.000000092 17 6 -0.000000544 0.000000424 0.000000497 18 6 -0.000000751 0.000000424 0.000000867 19 6 -0.000000966 0.000000698 0.000000887 20 6 -0.000000700 0.000001040 0.000000620 21 6 -0.000000053 0.000000423 -0.000000066 22 6 0.000000179 -0.000000135 -0.000000219 23 6 0.000000716 -0.000000922 -0.000000554 24 6 0.000000437 -0.000001012 -0.000000185 25 6 0.000000412 -0.000001533 0.000000021 26 6 0.000000727 -0.000002002 -0.000000196 27 6 0.000000671 -0.000002603 -0.000000011 28 6 0.000000378 -0.000002544 0.000000389 29 6 0.000000122 -0.000001991 0.000000565 30 6 0.000000116 -0.000001579 0.000000419 31 6 0.000000319 -0.000002957 0.000000807 32 1 -0.000000140 0.000002669 -0.000000819 33 1 -0.000000690 0.000002388 0.000000052 34 1 0.000000075 0.000000365 -0.000000230 35 1 -0.000000933 0.000000084 0.000001164 36 1 -0.000000200 0.000000448 0.000000115 37 1 0.000000962 -0.000001245 -0.000000765 38 1 0.000000961 -0.000001986 -0.000000492 39 1 0.000000922 -0.000002863 -0.000000110 40 1 -0.000000162 -0.000002058 0.000000980 41 1 -0.000000122 -0.000001199 0.000000605 42 1 -0.000000318 0.000001491 -0.000000109 43 1 0.000000111 0.000001482 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003445 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000062 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 65 DE= 4.50D-11 DEPred=-9.59D-12 R=-4.70D+00 Trust test=-4.70D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00209 0.00322 0.00351 0.01007 0.01061 Eigenvalues --- 0.01298 0.01555 0.01592 0.01672 0.01801 Eigenvalues --- 0.01871 0.01889 0.01977 0.02028 0.02089 Eigenvalues --- 0.02109 0.02145 0.02150 0.02183 0.02202 Eigenvalues --- 0.02207 0.02224 0.02243 0.02344 0.02424 Eigenvalues --- 0.02499 0.02522 0.02550 0.02592 0.02641 Eigenvalues --- 0.03157 0.03308 0.03592 0.04659 0.05301 Eigenvalues --- 0.05835 0.06326 0.06642 0.07011 0.07413 Eigenvalues --- 0.08422 0.08824 0.09204 0.10286 0.12488 Eigenvalues --- 0.13102 0.14996 0.15727 0.15831 0.15991 Eigenvalues --- 0.15997 0.16003 0.16009 0.16053 0.16278 Eigenvalues --- 0.16334 0.16646 0.17807 0.20656 0.21245 Eigenvalues --- 0.22007 0.22302 0.22824 0.22966 0.23865 Eigenvalues --- 0.23927 0.24287 0.24434 0.24674 0.24995 Eigenvalues --- 0.25383 0.25656 0.26107 0.28408 0.28867 Eigenvalues --- 0.29834 0.30091 0.30751 0.32398 0.32903 Eigenvalues --- 0.33242 0.33579 0.34351 0.34851 0.34972 Eigenvalues --- 0.35044 0.35247 0.35261 0.35381 0.35425 Eigenvalues --- 0.35437 0.35534 0.35607 0.35690 0.35984 Eigenvalues --- 0.36208 0.36538 0.38317 0.39811 0.42058 Eigenvalues --- 0.42514 0.44224 0.45680 0.45808 0.46218 Eigenvalues --- 0.46640 0.47738 0.48330 0.48711 0.50176 Eigenvalues --- 0.51033 0.51431 0.52350 0.53379 0.54032 Eigenvalues --- 0.54755 0.56559 0.57109 0.58735 0.60893 Eigenvalues --- 0.65013 0.67577 1.30098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.19925723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08923213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.216149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602507 5.320569 7.275797 2 9 0 -1.119147 7.952041 3.828815 3 9 0 3.884868 9.618818 3.853083 4 8 0 3.103392 5.632182 4.900496 5 1 0 3.261697 5.388480 3.966741 6 7 0 5.284389 7.423991 0.958189 7 7 0 4.383051 6.024231 2.473696 8 7 0 4.961318 7.076815 3.091388 9 7 0 2.044162 7.546156 8.476811 10 7 0 -0.357461 9.391279 15.466267 11 6 0 4.599589 6.279342 1.195765 12 6 0 5.489955 7.900225 2.173458 13 6 0 4.931850 7.178726 4.542057 14 6 0 3.527096 6.935588 5.058858 15 6 0 2.413304 8.014034 4.917162 16 6 0 1.054584 7.524847 4.576907 17 6 0 0.110758 8.382449 4.145541 18 6 0 0.345750 9.813702 4.261807 19 6 0 1.634897 10.188163 4.203254 20 6 0 2.660080 9.353686 4.354611 21 6 0 3.056725 7.588216 6.290879 22 6 0 2.273432 6.928330 7.355955 23 6 0 0.972447 5.537695 8.855443 24 6 0 1.307101 6.770666 9.344717 25 6 0 0.949170 7.317500 10.667128 26 6 0 0.335755 6.520323 11.642482 27 6 0 -0.003994 7.049147 12.877412 28 6 0 0.273108 8.393238 13.154174 29 6 0 0.890725 9.198544 12.191424 30 6 0 1.224862 8.659429 10.958100 31 6 0 -0.076186 8.946307 14.435014 32 1 0 4.250902 5.616916 0.416916 33 1 0 5.997927 8.817120 2.434973 34 1 0 0.823178 6.473130 4.691310 35 1 0 -0.477163 10.450439 4.581005 36 1 0 3.682843 8.380601 6.688903 37 1 0 0.394918 4.755510 9.325792 38 1 0 0.127451 5.474642 11.443573 39 1 0 -0.477839 6.429107 13.629927 40 1 0 1.103597 10.238296 12.413201 41 1 0 1.703006 9.273216 10.204098 42 1 0 5.311366 8.158845 4.820301 43 1 0 5.575027 6.403460 4.967567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119935 0.000000 3 F 5.949713 5.274363 0.000000 4 O 2.826980 4.935593 4.195360 0.000000 5 H 3.702347 5.077663 4.277501 0.977930 0.000000 6 N 7.608733 7.037372 3.893114 4.848620 4.157641 7 N 5.593455 5.985565 3.882260 2.771387 1.972511 8 N 5.645821 6.187235 2.863687 2.968455 2.550575 9 N 2.567242 5.636943 5.391010 4.192290 5.145744 10 N 9.353927 11.750824 12.365888 11.736433 12.702748 11 C 6.846060 6.514201 4.327154 4.047524 3.203420 12 C 6.913808 6.813451 2.889810 4.275095 3.806554 13 C 4.691546 6.141767 2.743156 2.421474 2.515031 14 C 3.350694 4.912612 2.963378 1.379664 1.912250 15 C 3.670873 3.696829 2.423447 2.479863 2.918322 16 C 3.527474 2.338213 3.594321 2.807936 3.131727 17 C 4.625897 1.340982 3.982216 4.133979 4.350199 18 C 5.554441 2.408149 3.567968 5.049517 5.307767 19 C 5.756305 3.567240 2.347156 4.837312 5.073398 20 C 5.090955 4.064926 1.349789 3.787362 4.029298 21 C 2.868281 4.861278 3.279026 2.400295 3.206628 22 C 1.743978 4.999829 4.701655 2.897950 3.851567 23 C 1.714468 5.955738 7.082469 4.493491 5.400216 24 C 2.543713 6.140644 6.701857 4.926856 5.886723 25 C 3.989449 7.172384 7.768242 6.382399 7.346024 26 C 4.702340 8.075886 9.103384 7.341865 8.292116 27 C 6.078397 9.161653 10.157015 8.677259 9.634448 28 C 6.764903 9.439033 10.052719 9.151893 10.117764 29 C 6.301485 8.690603 8.869580 8.412638 9.369285 30 C 4.984973 7.538002 7.647047 7.027636 7.982913 31 C 8.198681 10.703634 11.318987 10.583014 11.549213 32 H 7.358402 6.777263 5.287385 4.628121 3.692150 33 H 7.414794 7.303691 2.668103 4.959936 4.646379 34 H 2.935187 2.589151 4.468996 2.439329 2.765473 35 H 6.156501 2.686992 4.499864 6.011493 6.322959 36 H 3.746470 5.605610 3.100946 3.329861 4.066978 37 H 2.445412 6.536586 8.110613 5.261904 6.110523 38 H 4.423786 8.104076 9.429099 7.189778 8.107646 39 H 6.777290 9.939436 11.171129 9.469069 10.413654 40 H 7.129226 9.157468 9.021909 9.036382 9.976010 41 H 4.920210 7.096075 6.724236 6.583799 7.511678 42 H 5.276448 6.509785 2.258744 3.356428 3.550299 43 H 4.720328 6.964685 3.799637 2.590049 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619973 6.142708 0.000000 10 N 15.690285 14.234338 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819760 15.424128 12 C 1.321338 2.198802 1.341661 7.192434 14.598434 13 C 3.609509 2.431492 1.454543 4.894490 12.337365 14 C 4.487995 2.871636 2.438827 3.775485 11.376923 15 C 4.925927 3.716147 3.271729 3.609193 10.993523 16 C 5.567454 4.213554 4.203579 4.023552 11.138025 17 C 6.151773 5.158366 5.132626 4.816361 11.375228 18 C 6.404277 5.818696 5.492167 5.078644 11.234450 19 C 5.611584 5.280345 4.688476 5.040931 11.465600 20 C 4.705997 4.194251 3.474993 4.543022 11.514159 21 C 5.781612 4.333137 3.758424 2.409430 9.954670 22 C 7.088226 5.394843 5.043145 1.300228 8.874959 23 C 9.193344 7.252285 7.176651 2.307780 7.766709 24 C 9.304811 7.565023 7.249218 1.377644 6.863800 25 C 10.633389 8.977550 8.575960 2.459426 5.388839 26 C 11.809306 10.034607 9.737902 3.740649 4.831591 27 C 13.045128 11.337280 10.973666 4.879267 3.508945 28 C 13.220985 11.686592 11.179086 5.072663 2.596051 29 C 12.191755 10.803094 10.192258 4.226009 3.509945 30 C 10.862978 9.428867 8.851606 2.840321 4.833521 31 C 14.583485 13.095665 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576339 16.185358 33 H 2.151938 3.226384 2.129343 7.331536 14.509833 34 H 5.894297 4.218059 4.477543 4.119733 11.225382 35 H 7.448467 6.903169 6.570949 5.474417 10.937325 36 H 6.026701 4.879624 4.034411 2.564799 9.715331 37 H 10.052089 8.029077 8.068969 3.350892 7.730580 38 H 11.846402 9.943383 9.782240 4.094707 5.635358 39 H 13.955859 12.175946 11.877069 5.844903 3.487277 40 H 12.514656 11.283036 10.572283 4.860807 3.489032 41 H 10.086266 8.803275 8.125972 2.466302 5.652424 42 H 3.931494 3.305283 2.069411 4.941667 12.123988 43 H 4.147417 2.789984 2.085688 5.107598 12.423534 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062559 3.620617 1.516421 0.000000 15 C 4.651645 4.123912 2.679836 1.556810 0.000000 16 C 5.054747 5.058655 3.892841 2.587048 1.483643 17 C 5.768348 5.749557 4.984887 3.820853 2.456185 18 C 6.323564 5.872430 5.296598 4.363460 2.818345 19 C 5.754413 4.920996 4.476762 3.858978 2.417109 20 C 4.815765 3.857223 3.150639 2.663621 1.473781 21 C 5.482131 4.792818 2.596566 1.471410 1.575566 22 C 6.616655 6.176477 3.879163 2.616941 2.673205 23 C 8.507459 8.404662 6.080720 4.784809 4.870152 24 C 8.802687 8.378491 6.030826 4.829510 4.729999 25 C 10.203432 9.648871 7.307358 6.184193 5.974190 26 C 11.285931 10.868869 8.483726 7.328111 7.195645 27 C 12.579604 12.061609 9.688007 8.579701 8.374957 28 C 12.891491 12.166950 9.866482 8.845752 8.518955 29 C 11.965865 11.099468 8.883871 7.933783 7.525702 30 C 10.599848 9.794761 7.556444 6.563000 6.190465 31 C 14.291721 13.506367 11.228328 10.243971 9.882115 32 H 1.080276 3.135951 4.463153 4.879592 5.419886 33 H 3.151397 1.080335 2.874136 4.065703 4.433479 34 H 5.149531 5.491355 4.171490 2.767694 2.225735 35 H 7.391299 6.921442 6.321633 5.349449 3.795242 36 H 5.952333 4.887295 2.759251 2.183887 2.210241 37 H 9.278936 9.327620 7.024232 5.724509 5.841907 38 H 11.210045 10.980661 8.580039 7.379467 7.366659 39 H 13.431719 13.001131 10.602643 9.474136 9.315737 40 H 12.398634 11.382400 9.272076 8.418288 7.928005 41 H 9.924894 8.984278 6.846241 5.938459 5.481035 42 H 4.144444 2.665437 1.087237 2.176438 2.903294 43 H 3.897867 3.170896 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624843 2.650159 22 C 3.092657 4.135018 4.649202 4.579711 3.878132 23 C 4.718198 5.569408 6.307018 6.611244 6.137376 24 C 4.833691 5.573196 6.001686 6.182344 5.779594 25 C 6.094661 6.660941 6.900962 7.105814 6.849900 26 C 7.172735 7.728017 8.082129 8.395411 8.157419 27 C 8.381244 8.833823 9.055039 9.369119 9.222056 28 C 8.656461 9.010102 9.005398 9.230124 9.168010 29 C 7.798012 8.124691 7.972092 8.083564 8.035566 30 C 6.483509 6.908611 6.851680 6.937802 6.793225 31 C 10.024044 10.306606 10.218833 10.447915 10.453116 32 H 5.582310 6.220258 6.902638 6.486612 5.656820 33 H 5.540261 6.146035 6.023089 4.903326 3.887691 34 H 1.082934 2.109717 3.401739 3.833870 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385029 4.368152 3.693211 2.727976 37 H 5.536813 6.330121 7.157630 7.569125 7.140505 38 H 7.225927 7.856009 8.393620 8.769942 8.468446 39 H 9.246953 9.701317 9.994771 10.366113 10.219157 40 H 8.292931 8.531359 8.197550 8.227273 8.255061 41 H 5.928113 6.327308 6.119239 6.070576 5.927812 42 H 4.310613 5.248963 5.263820 4.244443 2.945136 43 H 4.673814 5.869443 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309955 7.333516 9.053358 9.471154 10.902306 33 H 5.002888 6.454103 8.788203 8.598627 9.772777 34 H 2.964923 3.067698 4.270517 4.687953 6.036491 35 H 4.858430 5.260358 6.671375 6.278319 6.992183 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479121 6.199316 7.343159 43 H 3.081664 4.108579 6.086779 6.124499 7.397231 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922997 13.244599 13.629694 12.757660 11.381141 33 H 11.050506 12.173467 12.159544 11.018953 9.769888 34 H 6.968399 8.247925 8.695370 7.980235 6.649354 35 H 8.122260 8.979033 8.848402 7.833061 6.839002 36 H 6.261117 7.325516 7.309322 6.224363 4.934112 37 H 2.912922 4.246635 5.282462 5.310200 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601372 9.716044 9.741274 8.657742 7.390715 43 H 8.486349 9.700930 9.954401 9.052033 7.739498 31 32 33 34 35 31 C 0.000000 32 H 15.043790 0.000000 33 H 13.450372 4.167248 0.000000 34 H 10.092830 5.545525 6.112559 0.000000 35 H 9.976206 7.940855 7.014269 4.185934 0.000000 36 H 8.628590 6.877388 4.862723 3.975740 5.102265 37 H 6.624868 9.745702 9.765949 4.961053 7.463628 38 H 4.587227 11.773286 11.260085 6.861054 8.498174 39 H 2.673161 14.057180 13.151621 9.032909 9.902227 40 H 2.673733 13.235314 11.204429 8.595505 7.992941 41 H 4.601418 10.754033 8.888963 6.245431 6.144767 42 H 11.049367 5.193822 2.567972 4.796051 6.230227 43 H 11.315248 4.804205 3.524008 4.760383 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252484 0.000000 39 H 8.324507 4.699809 2.461204 0.000000 40 H 6.547605 6.332081 4.958371 4.300149 0.000000 41 H 4.131962 4.784578 4.295095 4.957958 2.484111 42 H 2.488561 7.486894 8.828683 10.682527 8.926453 43 H 3.233025 6.967309 8.513369 10.567608 9.494057 41 42 43 41 H 0.000000 42 H 6.576271 0.000000 43 H 7.116833 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266068 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3977163405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000037 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3428. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3089 1129. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3428. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1753 1295. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000568 -0.000000231 -0.000000602 2 9 -0.000000262 0.000000289 0.000000465 3 9 -0.000000590 0.000001415 0.000000468 4 8 0.000000195 0.000000937 -0.000000635 5 1 0.000000327 0.000001303 -0.000000844 6 7 -0.000000662 0.000002779 -0.000000167 7 7 0.000000147 0.000001841 -0.000000794 8 7 -0.000000066 0.000002159 -0.000000324 9 7 0.000000241 -0.000000494 0.000000040 10 7 0.000000338 -0.000003404 0.000000927 11 6 -0.000000176 0.000002542 -0.000000846 12 6 -0.000000532 0.000002395 -0.000000485 13 6 -0.000000120 0.000001506 -0.000000515 14 6 -0.000000018 0.000000721 -0.000000313 15 6 -0.000000239 0.000000834 0.000000399 16 6 -0.000000102 0.000000437 0.000000061 17 6 -0.000000594 0.000000141 0.000000374 18 6 -0.000000807 0.000000837 0.000000900 19 6 -0.000000883 0.000000398 0.000001029 20 6 -0.000000920 0.000001010 0.000000462 21 6 -0.000000179 0.000000554 -0.000000378 22 6 0.000000246 -0.000000107 -0.000000255 23 6 0.000000566 -0.000001051 -0.000000557 24 6 0.000000451 -0.000001054 -0.000000171 25 6 0.000000399 -0.000001642 -0.000000029 26 6 0.000000644 -0.000002081 -0.000000038 27 6 0.000000673 -0.000002694 -0.000000053 28 6 0.000000378 -0.000002359 0.000000593 29 6 0.000000146 -0.000002049 0.000000497 30 6 0.000000131 -0.000001304 0.000000565 31 6 0.000000392 -0.000003136 0.000000394 32 1 -0.000000103 0.000002606 -0.000000768 33 1 -0.000000699 0.000002355 0.000000073 34 1 0.000000073 0.000000428 -0.000000232 35 1 -0.000000969 0.000000030 0.000001155 36 1 -0.000000232 0.000000380 0.000000151 37 1 0.000000953 -0.000001202 -0.000000751 38 1 0.000000958 -0.000001951 -0.000000492 39 1 0.000000929 -0.000002857 -0.000000133 40 1 -0.000000157 -0.000002072 0.000000966 41 1 -0.000000138 -0.000001219 0.000000626 42 1 -0.000000373 0.000001478 -0.000000103 43 1 0.000000068 0.000001530 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000071 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 66 DE= 2.27D-12 DEPred=-3.22D-11 R=-7.07D-02 Trust test=-7.07D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00240 0.00362 0.01017 0.01057 Eigenvalues --- 0.01309 0.01551 0.01585 0.01669 0.01804 Eigenvalues --- 0.01873 0.01894 0.01981 0.02030 0.02090 Eigenvalues --- 0.02110 0.02146 0.02150 0.02183 0.02202 Eigenvalues --- 0.02207 0.02224 0.02243 0.02366 0.02427 Eigenvalues --- 0.02496 0.02514 0.02553 0.02597 0.02642 Eigenvalues --- 0.03108 0.03305 0.03583 0.04711 0.05292 Eigenvalues --- 0.05839 0.06325 0.06658 0.07049 0.07454 Eigenvalues --- 0.08407 0.08908 0.09235 0.10341 0.12321 Eigenvalues --- 0.13149 0.15055 0.15751 0.15815 0.15993 Eigenvalues --- 0.16000 0.16003 0.16009 0.16067 0.16287 Eigenvalues --- 0.16408 0.16751 0.17791 0.20628 0.21250 Eigenvalues --- 0.21998 0.22314 0.22839 0.22931 0.23840 Eigenvalues --- 0.23929 0.24335 0.24487 0.24675 0.24990 Eigenvalues --- 0.25383 0.25922 0.26219 0.28362 0.28810 Eigenvalues --- 0.29793 0.29930 0.30718 0.32362 0.32649 Eigenvalues --- 0.33235 0.33457 0.34363 0.34863 0.34953 Eigenvalues --- 0.35045 0.35248 0.35271 0.35389 0.35424 Eigenvalues --- 0.35437 0.35547 0.35614 0.35689 0.35982 Eigenvalues --- 0.36211 0.36441 0.38295 0.39957 0.42063 Eigenvalues --- 0.42517 0.43882 0.45615 0.45850 0.46267 Eigenvalues --- 0.46617 0.47751 0.48398 0.48999 0.49974 Eigenvalues --- 0.51078 0.51457 0.52362 0.53498 0.54139 Eigenvalues --- 0.54764 0.56668 0.57036 0.58731 0.60908 Eigenvalues --- 0.64996 0.67654 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.03079599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17686570D-03 Quartic linear search produced a step of -0.59336. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00000 0.00000 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 -0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 -0.00000 0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 -0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 -0.00000 0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 0.00000 2.21640 A14 2.14186 -0.00000 -0.00000 0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 0.00000 1.88738 A17 1.90339 -0.00000 -0.00000 0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 -0.00000 0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 -0.00000 0.00000 0.00000 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2.10668 A62 2.10013 0.00000 0.00000 -0.00000 0.00000 2.10013 A63 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 0.00000 -0.00000 0.00000 0.00000 2.10310 A66 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 -0.00000 -0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A73 2.10575 -0.00000 -0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 -0.00000 0.00000 -0.00000 2.07727 A75 2.10016 0.00000 0.00000 -0.00000 0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 0.00000 0.00000 -0.00000 0.00000 0.00971 D2 3.13910 0.00000 0.00000 -0.00000 0.00000 3.13910 D3 -0.01098 -0.00000 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0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000021 0.000004 NO Predicted change in Energy=-1.368697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320585 7.275786 2 9 0 -1.119152 7.952041 3.828791 3 9 0 3.884859 9.618822 3.853071 4 8 0 3.103387 5.632190 4.900496 5 1 0 3.261712 5.388480 3.966748 6 7 0 5.284397 7.423977 0.958196 7 7 0 4.383090 6.024207 2.473713 8 7 0 4.961327 7.076812 3.091397 9 7 0 2.044155 7.546161 8.476811 10 7 0 -0.357428 9.391259 15.466287 11 6 0 4.599626 6.279311 1.195780 12 6 0 5.489945 7.900227 2.173461 13 6 0 4.931845 7.178737 4.542065 14 6 0 3.527088 6.935598 5.058857 15 6 0 2.413294 8.014041 4.917154 16 6 0 1.054577 7.524851 4.576893 17 6 0 0.110751 8.382450 4.145523 18 6 0 0.345740 9.813704 4.261788 19 6 0 1.634886 10.188165 4.203239 20 6 0 2.660071 9.353692 4.354600 21 6 0 3.056709 7.588228 6.290874 22 6 0 2.273416 6.928341 7.355949 23 6 0 0.972426 5.537707 8.855435 24 6 0 1.307092 6.770672 9.344715 25 6 0 0.949170 7.317501 10.667130 26 6 0 0.335749 6.520323 11.642480 27 6 0 -0.003991 7.049142 12.877415 28 6 0 0.273125 8.393228 13.154186 29 6 0 0.890747 9.198535 12.191440 30 6 0 1.224875 8.659426 10.958111 31 6 0 -0.076160 8.946292 14.435030 32 1 0 4.250960 5.616869 0.416936 33 1 0 5.997895 8.817137 2.434969 34 1 0 0.823173 6.473133 4.691295 35 1 0 -0.477175 10.450441 4.580982 36 1 0 3.682824 8.380614 6.688899 37 1 0 0.394893 4.755523 9.325781 38 1 0 0.127434 5.474645 11.443565 39 1 0 -0.477840 6.429101 13.629927 40 1 0 1.103630 10.238283 12.413223 41 1 0 1.703024 9.273213 10.204111 42 1 0 5.311354 8.158860 4.820303 43 1 0 5.575023 6.403478 4.967587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826981 4.935594 4.195359 0.000000 5 H 3.702350 5.077681 4.277503 0.977930 0.000000 6 N 7.608726 7.037372 3.893116 4.848612 4.157630 7 N 5.593459 5.985603 3.882283 2.771389 1.972509 8 N 5.645822 6.187245 2.863695 2.968454 2.550568 9 N 2.567242 5.636961 5.391019 4.192289 5.145746 10 N 9.353927 11.750868 12.365904 11.736430 12.702749 11 C 6.846058 6.514230 4.327172 4.047520 3.203413 12 C 6.913802 6.813440 2.889803 4.275088 3.806544 13 C 4.691549 6.141769 2.743157 2.421475 2.515026 14 C 3.350695 4.912613 2.963379 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479863 2.918331 16 C 3.527465 2.338214 3.594319 2.807937 3.131741 17 C 4.625886 1.340982 3.982215 4.133980 4.350215 18 C 5.554431 2.408150 3.567968 5.049518 5.307782 19 C 5.756295 3.567238 2.347157 4.837310 5.073408 20 C 5.090950 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279029 2.400295 3.206631 22 C 1.743978 4.999832 4.701659 2.897949 3.851570 23 C 1.714468 5.955741 7.082472 4.493491 5.400218 24 C 2.543713 6.140660 6.701865 4.926855 5.886725 25 C 3.989449 7.172411 7.768253 6.382397 7.346026 26 C 4.702340 8.075908 9.103394 7.341863 8.292117 27 C 6.078397 9.161681 10.157027 8.677257 9.634449 28 C 6.764902 9.439071 10.052733 9.151891 10.117766 29 C 6.301485 8.690646 8.869597 8.412636 9.369288 30 C 4.984973 7.538041 7.647061 7.027635 7.982916 31 C 8.198681 10.703676 11.319003 10.583011 11.549214 32 H 7.358400 6.777306 5.287408 4.628118 3.692145 33 H 7.414786 7.303662 2.668076 4.959928 4.646368 34 H 2.935180 2.589151 4.468994 2.439329 2.765486 35 H 6.156488 2.686993 4.499865 6.011494 6.322975 36 H 3.746472 5.605610 3.100952 3.329860 4.066978 37 H 2.445412 6.536586 8.110616 5.261904 6.110526 38 H 4.423785 8.104088 9.429106 7.189775 8.107645 39 H 6.777289 9.939461 11.171140 9.469066 10.413653 40 H 7.129226 9.157518 9.021927 9.036381 9.976014 41 H 4.920210 7.096117 6.724252 6.583798 7.511682 42 H 5.276453 6.509783 2.258742 3.356429 3.550295 43 H 4.720332 6.964688 3.799637 2.590052 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142708 0.000000 10 N 15.690287 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894485 12.337354 14 C 4.487992 2.871645 2.438828 3.775485 11.376922 15 C 4.925927 3.716173 3.271737 3.609200 10.993536 16 C 5.567452 4.213585 4.203586 4.023565 11.138050 17 C 6.151775 5.158405 5.132637 4.816377 11.375263 18 C 6.404284 5.818737 5.492180 5.078659 11.234488 19 C 5.611592 5.280382 4.688488 5.040942 11.465628 20 C 4.706002 4.194282 3.475003 4.543032 11.514178 21 C 5.781611 4.333148 3.758427 2.409430 9.954671 22 C 7.088224 5.394851 5.043146 1.300228 8.874959 23 C 9.193340 7.252289 7.176651 2.307781 7.766708 24 C 9.304809 7.565028 7.249217 1.377644 6.863800 25 C 10.633388 8.977556 8.575959 2.459426 5.388839 26 C 11.809303 10.034610 9.737899 3.740650 4.831591 27 C 13.045127 11.337283 10.973664 4.879267 3.508945 28 C 13.220986 11.686598 11.179084 5.072663 2.596050 29 C 12.191759 10.803103 10.192257 4.226009 3.509945 30 C 10.862981 9.428876 8.851606 2.840322 4.833521 31 C 14.583487 13.095671 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226384 2.129343 7.331527 14.509824 34 H 5.894290 4.218082 4.477547 4.119747 11.225406 35 H 7.448475 6.903210 6.570962 5.474433 10.937370 36 H 6.026704 4.879634 4.034414 2.564795 9.715327 37 H 10.052083 8.029080 8.068968 3.350892 7.730579 38 H 11.846397 9.943383 9.782238 4.094707 5.635358 39 H 13.955856 12.175947 11.877066 5.844903 3.487277 40 H 12.514663 11.283047 10.572283 4.860807 3.489032 41 H 10.086271 8.803287 8.125973 2.466302 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123980 43 H 4.147421 2.789975 2.085687 5.107583 12.423507 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651662 4.123905 2.679837 1.556810 0.000000 16 C 5.054767 5.058645 3.892842 2.587049 1.483643 17 C 5.768377 5.749548 4.984889 3.820853 2.456185 18 C 6.323598 5.872424 5.296600 4.363461 2.818346 19 C 5.754444 4.920990 4.476762 3.858977 2.417107 20 C 4.815790 3.857217 3.150640 2.663621 1.473781 21 C 5.482138 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176472 3.879161 2.616941 2.673206 23 C 8.507459 8.404657 6.080719 4.784809 4.870152 24 C 8.802690 8.378487 6.030821 4.829510 4.730004 25 C 10.203437 9.648867 7.307351 6.184193 5.974199 26 C 11.285933 10.868864 8.483720 7.328110 7.195651 27 C 12.579607 12.061605 9.687999 8.579700 8.374965 28 C 12.891498 12.166946 9.866473 8.845751 8.518967 29 C 11.965875 11.099465 8.883861 7.933783 7.525716 30 C 10.599858 9.794758 7.556435 6.562999 6.190478 31 C 14.291728 13.506364 11.228318 10.243969 9.882127 32 H 1.080276 3.135951 4.463152 4.879597 5.419909 33 H 3.151397 1.080335 2.874138 4.065693 4.433460 34 H 5.149543 5.491344 4.171491 2.767695 2.225735 35 H 7.391335 6.921436 6.321635 5.349449 3.795243 36 H 5.952340 4.887294 2.759250 2.183888 2.210240 37 H 9.278934 9.327615 7.024232 5.724510 5.841907 38 H 11.210043 10.980656 8.580035 7.379466 7.366663 39 H 13.431720 13.001126 10.602636 9.474135 9.315744 40 H 12.398648 11.382398 9.272064 8.418288 7.928021 41 H 9.924907 8.984276 6.846232 5.938459 5.481050 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897864 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361431 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650159 22 C 3.092661 4.135021 4.649204 4.579711 3.878134 23 C 4.718200 5.569409 6.307018 6.611243 6.137377 24 C 4.833702 5.573209 6.001699 6.182352 5.779601 25 C 6.094678 6.660963 6.900983 7.105829 6.849912 26 C 7.172748 7.728035 8.082146 8.395423 8.157429 27 C 8.381261 8.833845 9.055062 9.369136 9.222068 28 C 8.656483 9.010133 9.005430 9.230148 9.168026 29 C 7.798037 8.124726 7.972129 8.083592 8.035585 30 C 6.483533 6.908643 6.851714 6.937827 6.793242 31 C 10.024068 10.306640 10.218868 10.447941 10.453134 32 H 5.582338 6.220300 6.902685 6.486654 5.656852 33 H 5.540237 6.146007 6.023061 4.903298 3.887665 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727977 37 H 5.536813 6.330120 7.157628 7.569123 7.140506 38 H 7.225934 7.856018 8.393629 8.769948 8.468451 39 H 9.246967 9.701337 9.994791 10.366128 10.219168 40 H 8.292960 8.531400 8.197594 8.227307 8.255084 41 H 5.928140 6.327345 6.119278 6.070605 5.927832 42 H 4.310611 5.248961 5.263817 4.244439 2.945132 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309964 7.333522 9.053359 9.471160 10.902314 33 H 5.002878 6.454095 8.788195 8.598618 9.772768 34 H 2.964924 3.067703 4.270522 4.687966 6.036509 35 H 4.858429 5.260360 6.671375 6.278332 6.992207 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733069 4.038157 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199313 7.343155 43 H 3.081659 4.108572 6.086774 6.124485 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244605 13.629706 12.757676 11.381156 33 H 11.050498 12.173459 12.159535 11.018944 9.769878 34 H 6.968414 8.247942 8.695392 7.980260 6.649378 35 H 8.122280 8.979060 8.848440 7.833105 6.839041 36 H 6.261115 7.325513 7.309318 6.224358 4.934107 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601369 9.716039 9.741267 8.657733 7.390707 43 H 8.486333 9.700910 9.954377 9.052007 7.739474 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092854 5.545544 6.112537 0.000000 35 H 9.976249 7.940904 7.014241 4.185935 0.000000 36 H 8.628586 6.877397 4.862718 3.975741 5.102263 37 H 6.624867 9.745701 9.765942 4.961055 7.463626 38 H 4.587227 11.773285 11.260078 6.861062 8.498184 39 H 2.673161 14.057183 13.151613 9.032924 9.902250 40 H 2.673733 13.235334 11.204420 8.595533 7.992993 41 H 4.601418 10.754052 8.888953 6.245457 6.144812 42 H 11.049359 5.193823 2.567973 4.796050 6.230224 43 H 11.315222 4.804198 3.524021 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252482 0.000000 39 H 8.324505 4.699808 2.461204 0.000000 40 H 6.547599 6.332082 4.958371 4.300149 0.000000 41 H 4.131956 4.784578 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828682 10.682523 8.926442 43 H 3.233017 6.967306 8.513356 10.567589 9.494028 41 42 43 41 H 0.000000 42 H 6.576262 0.000000 43 H 7.116807 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966705817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000613 -0.000000299 -0.000000612 2 9 -0.000000322 0.000000216 0.000000462 3 9 -0.000000720 0.000001451 0.000000508 4 8 0.000000380 0.000000870 -0.000000766 5 1 0.000000217 0.000001270 -0.000000787 6 7 -0.000000510 0.000002816 -0.000000336 7 7 -0.000000004 0.000002039 -0.000000737 8 7 -0.000000177 0.000002031 -0.000000464 9 7 0.000000129 -0.000000518 -0.000000038 10 7 0.000000315 -0.000003404 0.000000862 11 6 -0.000000242 0.000002431 -0.000000627 12 6 -0.000000515 0.000002321 -0.000000210 13 6 -0.000000097 0.000001444 -0.000000469 14 6 -0.000000043 0.000000889 -0.000000307 15 6 -0.000000242 0.000000770 0.000000131 16 6 -0.000000212 0.000000503 0.000000049 17 6 -0.000000520 0.000000295 0.000000402 18 6 -0.000000785 0.000000477 0.000000932 19 6 -0.000000812 0.000000757 0.000000912 20 6 -0.000000879 0.000000922 0.000000511 21 6 -0.000000060 0.000000424 -0.000000146 22 6 0.000000220 -0.000000096 -0.000000210 23 6 0.000000693 -0.000000951 -0.000000606 24 6 0.000000422 -0.000001023 -0.000000167 25 6 0.000000422 -0.000001531 0.000000002 26 6 0.000000704 -0.000002026 -0.000000159 27 6 0.000000672 -0.000002400 0.000000076 28 6 0.000000362 -0.000002502 0.000000500 29 6 0.000000062 -0.000002081 0.000000717 30 6 0.000000105 -0.000001549 0.000000460 31 6 0.000000423 -0.000003124 0.000000468 32 1 -0.000000117 0.000002632 -0.000000842 33 1 -0.000000726 0.000002414 0.000000062 34 1 0.000000072 0.000000390 -0.000000235 35 1 -0.000000951 0.000000075 0.000001188 36 1 -0.000000203 0.000000433 0.000000136 37 1 0.000000943 -0.000001227 -0.000000751 38 1 0.000000953 -0.000001997 -0.000000508 39 1 0.000000920 -0.000002848 -0.000000162 40 1 -0.000000147 -0.000002092 0.000000961 41 1 -0.000000094 -0.000001202 0.000000588 42 1 -0.000000394 0.000001493 -0.000000080 43 1 0.000000143 0.000001510 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000034 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 67 DE= -7.28D-12 DEPred=-1.37D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00282 0.00365 0.00989 0.01045 Eigenvalues --- 0.01304 0.01547 0.01590 0.01675 0.01804 Eigenvalues --- 0.01873 0.01895 0.01983 0.02026 0.02089 Eigenvalues --- 0.02110 0.02146 0.02151 0.02185 0.02202 Eigenvalues --- 0.02207 0.02224 0.02243 0.02355 0.02419 Eigenvalues --- 0.02489 0.02510 0.02550 0.02600 0.02645 Eigenvalues --- 0.03107 0.03308 0.03578 0.04716 0.05320 Eigenvalues --- 0.05838 0.06313 0.06647 0.07029 0.07440 Eigenvalues --- 0.08418 0.08861 0.09227 0.10284 0.12356 Eigenvalues --- 0.13105 0.15017 0.15738 0.15837 0.15993 Eigenvalues --- 0.16000 0.16003 0.16009 0.16060 0.16280 Eigenvalues --- 0.16379 0.16689 0.17815 0.20633 0.21247 Eigenvalues --- 0.22003 0.22296 0.22825 0.22945 0.23854 Eigenvalues --- 0.23933 0.24301 0.24456 0.24682 0.24991 Eigenvalues --- 0.25386 0.25806 0.26115 0.28351 0.28820 Eigenvalues --- 0.29881 0.30048 0.30682 0.32353 0.32832 Eigenvalues --- 0.33310 0.33629 0.34347 0.34854 0.34968 Eigenvalues --- 0.35042 0.35247 0.35266 0.35382 0.35429 Eigenvalues --- 0.35437 0.35539 0.35617 0.35693 0.35983 Eigenvalues --- 0.36215 0.36602 0.38261 0.39961 0.42083 Eigenvalues --- 0.42516 0.44088 0.45689 0.45923 0.46128 Eigenvalues --- 0.46611 0.47741 0.48276 0.48786 0.50175 Eigenvalues --- 0.51019 0.51432 0.52357 0.53416 0.54114 Eigenvalues --- 0.54745 0.56688 0.57185 0.58738 0.61004 Eigenvalues --- 0.65061 0.67704 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.08980091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15381079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000016 0.000004 NO Predicted change in Energy=-5.358195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602500 5.320572 7.275795 2 9 0 -1.119151 7.952034 3.828815 3 9 0 3.884859 9.618821 3.853078 4 8 0 3.103394 5.632184 4.900493 5 1 0 3.261708 5.388479 3.966741 6 7 0 5.284386 7.423992 0.958188 7 7 0 4.383076 6.024220 2.473701 8 7 0 4.961323 7.076818 3.091388 9 7 0 2.044165 7.546154 8.476812 10 7 0 -0.357456 9.391279 15.466269 11 6 0 4.599607 6.279330 1.195769 12 6 0 5.489944 7.900233 2.173455 13 6 0 4.931849 7.178734 4.542057 14 6 0 3.527095 6.935591 5.058856 15 6 0 2.413300 8.014035 4.917162 16 6 0 1.054581 7.524844 4.576905 17 6 0 0.110753 8.382444 4.145540 18 6 0 0.345741 9.813698 4.261807 19 6 0 1.634887 10.188160 4.203254 20 6 0 2.660072 9.353687 4.354609 21 6 0 3.056721 7.588218 6.290877 22 6 0 2.273431 6.928330 7.355954 23 6 0 0.972442 5.537697 8.855441 24 6 0 1.307102 6.770666 9.344718 25 6 0 0.949173 7.317500 10.667129 26 6 0 0.335736 6.520328 11.642475 27 6 0 -0.004012 7.049153 12.877405 28 6 0 0.273113 8.393237 13.154176 29 6 0 0.890752 9.198537 12.191435 30 6 0 1.224887 8.659422 10.958110 31 6 0 -0.076180 8.946307 14.435016 32 1 0 4.250933 5.616895 0.416922 33 1 0 5.997901 8.817138 2.434967 34 1 0 0.823178 6.473126 4.691307 35 1 0 -0.477173 10.450432 4.581006 36 1 0 3.682838 8.380603 6.688902 37 1 0 0.394912 4.755513 9.325790 38 1 0 0.127413 5.474653 11.443559 39 1 0 -0.477874 6.429118 13.629913 40 1 0 1.103641 10.238284 12.413218 41 1 0 1.703047 9.273204 10.204114 42 1 0 5.311357 8.158856 4.820299 43 1 0 5.575030 6.403474 4.967572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826985 4.935594 4.195360 0.000000 5 H 3.702353 5.077673 4.277502 0.977930 0.000000 6 N 7.608733 7.037372 3.893114 4.848616 4.157635 7 N 5.593463 5.985591 3.882274 2.771389 1.972511 8 N 5.645826 6.187242 2.863691 2.968455 2.550572 9 N 2.567242 5.636949 5.391013 4.192292 5.145747 10 N 9.353927 11.750827 12.365889 11.736435 12.702751 11 C 6.846063 6.514220 4.327164 4.047522 3.203416 12 C 6.913808 6.813445 2.889805 4.275091 3.806549 13 C 4.691551 6.141768 2.743156 2.421475 2.515029 14 C 3.350697 4.912612 2.963380 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918328 16 C 3.527469 2.338213 3.594320 2.807937 3.131735 17 C 4.625890 1.340982 3.982215 4.133979 4.350208 18 C 5.554435 2.408149 3.567968 5.049518 5.307776 19 C 5.756298 3.567239 2.347157 4.837311 5.073403 20 C 5.090953 4.064926 1.349790 3.787362 4.029302 21 C 2.868282 4.861277 3.279028 2.400295 3.206630 22 C 1.743979 4.999829 4.701657 2.897952 3.851570 23 C 1.714468 5.955733 7.082470 4.493495 5.400222 24 C 2.543713 6.140645 6.701860 4.926859 5.886727 25 C 3.989449 7.172387 7.768245 6.382401 7.346028 26 C 4.702340 8.075875 9.103386 7.341870 8.292122 27 C 6.078397 9.161644 10.157017 8.677263 9.634453 28 C 6.764903 9.439037 10.052721 9.151896 10.117768 29 C 6.301485 8.690621 8.869584 8.412639 9.369288 30 C 4.984973 7.538021 7.647050 7.027637 7.982916 31 C 8.198681 10.703638 11.318989 10.583016 11.549217 32 H 7.358406 6.777292 5.287399 4.628119 3.692147 33 H 7.414792 7.303673 2.668085 4.959932 4.646373 34 H 2.935183 2.589151 4.468995 2.439329 2.765481 35 H 6.156492 2.686991 4.499865 6.011494 6.322968 36 H 3.746471 5.605610 3.100950 3.329861 4.066978 37 H 2.445412 6.536579 8.110615 5.261908 6.110529 38 H 4.423786 8.104053 9.429101 7.189784 8.107653 39 H 6.777290 9.939419 11.171131 9.469074 10.413659 40 H 7.129226 9.157495 9.021913 9.036382 9.976012 41 H 4.920210 7.096107 6.724241 6.583798 7.511679 42 H 5.276452 6.509781 2.258741 3.356428 3.550297 43 H 4.720335 6.964687 3.799636 2.590053 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142709 0.000000 10 N 15.690284 14.234344 13.666887 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424133 12 C 1.321338 2.198801 1.341661 7.192432 14.598431 13 C 3.609509 2.431492 1.454543 4.894488 12.337362 14 C 4.487994 2.871642 2.438829 3.775486 11.376923 15 C 4.925927 3.716165 3.271735 3.609195 10.993523 16 C 5.567453 4.213575 4.203584 4.023557 11.138028 17 C 6.151774 5.158392 5.132633 4.816366 11.375230 18 C 6.404281 5.818723 5.492175 5.078648 11.234451 19 C 5.611588 5.280368 4.688483 5.040933 11.465598 20 C 4.705999 4.194270 3.474999 4.543025 11.514159 21 C 5.781612 4.333144 3.758426 2.409430 9.954670 22 C 7.088226 5.394850 5.043147 1.300228 8.874958 23 C 9.193344 7.252292 7.176654 2.307780 7.766709 24 C 9.304811 7.565029 7.249220 1.377644 6.863800 25 C 10.633389 8.977557 8.575962 2.459426 5.388839 26 C 11.809307 10.034615 9.737906 3.740651 4.831591 27 C 13.045129 11.337287 10.973670 4.879268 3.508944 28 C 13.220984 11.686599 11.179086 5.072663 2.596050 29 C 12.191754 10.803099 10.192256 4.226008 3.509945 30 C 10.862977 9.428873 8.851604 2.840320 4.833520 31 C 14.583484 13.095671 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576345 16.185365 33 H 2.151938 3.226383 2.129342 7.331529 14.509825 34 H 5.894294 4.218076 4.477547 4.119739 11.225387 35 H 7.448471 6.903196 6.570958 5.474421 10.937325 36 H 6.026702 4.879630 4.034412 2.564796 9.715329 37 H 10.052089 8.029084 8.068973 3.350892 7.730580 38 H 11.846405 9.943392 9.782248 4.094709 5.635357 39 H 13.955861 12.175954 11.877074 5.844904 3.487276 40 H 12.514655 11.283041 10.572279 4.860806 3.489032 41 H 10.086264 8.803279 8.125967 2.466299 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123984 43 H 4.147420 2.789979 2.085687 5.107592 12.423526 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620615 1.516422 0.000000 15 C 4.651656 4.123908 2.679836 1.556810 0.000000 16 C 5.054760 5.058649 3.892841 2.587048 1.483643 17 C 5.768366 5.749551 4.984888 3.820853 2.456185 18 C 6.323585 5.872426 5.296599 4.363462 2.818346 19 C 5.754432 4.920991 4.476761 3.858978 2.417108 20 C 4.815780 3.857218 3.150639 2.663621 1.473780 21 C 5.482135 4.792816 2.596565 1.471410 1.575565 22 C 6.616659 6.176475 3.879163 2.616942 2.673205 23 C 8.507463 8.404662 6.080723 4.784811 4.870151 24 C 8.802691 8.378490 6.030826 4.829511 4.729999 25 C 10.203437 9.648869 7.307357 6.184194 5.974191 26 C 11.285936 10.868870 8.483730 7.328114 7.195642 27 C 12.579609 12.061610 9.688010 8.579704 8.374955 28 C 12.891496 12.166947 9.866480 8.845752 8.518955 29 C 11.965870 11.099463 8.883864 7.933782 7.525706 30 C 10.599853 9.794756 7.556437 6.562999 6.190469 31 C 14.291725 13.506364 11.228326 10.243971 9.882114 32 H 1.080276 3.135951 4.463152 4.879595 5.419901 33 H 3.151397 1.080335 2.874137 4.065698 4.433467 34 H 5.149540 5.491349 4.171491 2.767694 2.225735 35 H 7.391321 6.921438 6.321634 5.349450 3.795243 36 H 5.952337 4.887294 2.759250 2.183888 2.210240 37 H 9.278940 9.327621 7.024236 5.724512 5.841905 38 H 11.210050 10.980665 8.580048 7.379472 7.366655 39 H 13.431724 13.001133 10.602648 9.474139 9.315733 40 H 12.398639 11.382393 9.272065 8.418286 7.928010 41 H 9.924899 8.984270 6.846229 5.938456 5.481043 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897866 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624842 2.650159 22 C 3.092659 4.135018 4.649202 4.579710 3.878133 23 C 4.718196 5.569403 6.307012 6.611239 6.137374 24 C 4.833693 5.573197 6.001686 6.182342 5.779594 25 C 6.094664 6.660944 6.900962 7.105812 6.849901 26 C 7.172731 7.728009 8.082118 8.395403 8.157417 27 C 8.381241 8.833815 9.055029 9.369111 9.222053 28 C 8.656464 9.010105 9.005399 9.230123 9.168010 29 C 7.798022 8.124704 7.972104 8.083571 8.035571 30 C 6.483521 6.908626 6.851694 6.937810 6.793230 31 C 10.024047 10.306609 10.218833 10.447913 10.453116 32 H 5.582329 6.220285 6.902668 6.486638 5.656839 33 H 5.540246 6.146017 6.023071 4.903308 3.887674 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368153 3.693211 2.727978 37 H 5.536810 6.330115 7.157623 7.569119 7.140503 38 H 7.225916 7.855992 8.393601 8.769928 8.468440 39 H 9.246945 9.701304 9.994755 10.366101 10.219152 40 H 8.292946 8.531381 8.197571 8.227286 8.255069 41 H 5.928132 6.327335 6.119266 6.070593 5.927822 42 H 4.310610 5.248960 5.263816 4.244438 2.945131 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131785 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333521 9.053363 9.471159 10.902312 33 H 5.002881 6.454098 8.788200 8.598622 9.772771 34 H 2.964923 3.067701 4.270517 4.687957 6.036496 35 H 4.858429 5.260358 6.671367 6.278317 6.992183 36 H 1.085505 2.130841 4.485784 3.910164 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292705 4.840154 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068889 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406415 41 H 4.470462 3.733067 4.038157 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199315 7.343157 43 H 3.081661 4.108576 6.086782 6.124496 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244604 13.629701 12.757669 11.381149 33 H 11.050504 12.173465 12.159537 11.018943 9.769877 34 H 6.968397 8.247924 8.695375 7.980247 6.649367 35 H 8.122246 8.979021 8.848402 7.833076 6.839018 36 H 6.261118 7.325517 7.309320 6.224358 4.934106 37 H 2.912920 4.246633 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601376 9.716046 9.741271 8.657733 7.390706 43 H 8.486353 9.700931 9.954395 9.052018 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043797 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092835 5.545539 6.112546 0.000000 35 H 9.976206 7.940886 7.014251 4.185934 0.000000 36 H 8.628587 6.877393 4.862719 3.975740 5.102265 37 H 6.624867 9.745706 9.765947 4.961052 7.463619 38 H 4.587226 11.773290 11.260087 6.861045 8.498149 39 H 2.673160 14.057185 13.151621 9.032904 9.902206 40 H 2.673733 13.235323 11.204415 8.595520 7.992966 41 H 4.601418 10.754043 8.888948 6.245450 6.144800 42 H 11.049363 5.193823 2.567973 4.796048 6.230222 43 H 11.315241 4.804201 3.524015 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610020 2.252479 0.000000 39 H 8.324510 4.699807 2.461203 0.000000 40 H 6.547597 6.332083 4.958371 4.300149 0.000000 41 H 4.131952 4.784580 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828692 10.682533 8.926439 43 H 3.233018 6.967314 8.513380 10.567614 9.494036 41 42 43 41 H 0.000000 42 H 6.576256 0.000000 43 H 7.116809 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972112462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3420 2676. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000673 -0.000000189 -0.000000778 2 9 -0.000000425 0.000000172 0.000000365 3 9 -0.000000839 0.000001405 0.000000504 4 8 0.000000229 0.000000872 -0.000000538 5 1 0.000000326 0.000001232 -0.000000915 6 7 -0.000000536 0.000002656 -0.000000241 7 7 -0.000000075 0.000001922 -0.000000713 8 7 -0.000000216 0.000001933 -0.000000398 9 7 0.000000163 -0.000000552 -0.000000018 10 7 0.000000403 -0.000003491 0.000000801 11 6 -0.000000091 0.000002489 -0.000000711 12 6 -0.000000593 0.000002541 -0.000000282 13 6 -0.000000138 0.000001461 -0.000000326 14 6 0.000000020 0.000001076 -0.000000360 15 6 -0.000000389 0.000000655 0.000000077 16 6 -0.000000187 0.000000465 0.000000115 17 6 -0.000000411 0.000000473 0.000000503 18 6 -0.000000855 0.000000333 0.000000861 19 6 -0.000000983 0.000000725 0.000000870 20 6 -0.000000503 0.000001023 0.000000608 21 6 0.000000008 0.000000335 -0.000000024 22 6 0.000000094 -0.000000088 -0.000000296 23 6 0.000000631 -0.000000927 -0.000000521 24 6 0.000000479 -0.000001018 -0.000000194 25 6 0.000000406 -0.000001565 0.000000048 26 6 0.000000698 -0.000001989 -0.000000170 27 6 0.000000755 -0.000002698 -0.000000055 28 6 0.000000422 -0.000002532 0.000000390 29 6 0.000000115 -0.000002000 0.000000488 30 6 0.000000102 -0.000001515 0.000000429 31 6 0.000000257 -0.000002888 0.000000855 32 1 -0.000000075 0.000002651 -0.000000830 33 1 -0.000000740 0.000002433 0.000000015 34 1 0.000000085 0.000000410 -0.000000240 35 1 -0.000000932 0.000000131 0.000001180 36 1 -0.000000205 0.000000443 0.000000081 37 1 0.000000954 -0.000001255 -0.000000768 38 1 0.000000974 -0.000002002 -0.000000481 39 1 0.000000945 -0.000002898 -0.000000085 40 1 -0.000000172 -0.000002021 0.000000970 41 1 -0.000000174 -0.000001181 0.000000607 42 1 -0.000000305 0.000001468 -0.000000115 43 1 0.000000104 0.000001501 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000075 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 68 DE= -2.59D-11 DEPred=-5.36D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00219 0.00346 0.01046 0.01067 Eigenvalues --- 0.01312 0.01586 0.01597 0.01658 0.01804 Eigenvalues --- 0.01870 0.01901 0.01977 0.02037 0.02092 Eigenvalues --- 0.02113 0.02146 0.02150 0.02180 0.02201 Eigenvalues --- 0.02206 0.02223 0.02243 0.02348 0.02437 Eigenvalues --- 0.02504 0.02542 0.02589 0.02602 0.02780 Eigenvalues --- 0.03134 0.03313 0.03596 0.04655 0.05301 Eigenvalues --- 0.05840 0.06313 0.06676 0.07025 0.07484 Eigenvalues --- 0.08421 0.08969 0.09256 0.10338 0.12286 Eigenvalues --- 0.13134 0.15045 0.15773 0.15843 0.15994 Eigenvalues --- 0.16002 0.16004 0.16010 0.16067 0.16289 Eigenvalues --- 0.16418 0.16804 0.17813 0.20772 0.21237 Eigenvalues --- 0.22005 0.22307 0.22868 0.22960 0.23850 Eigenvalues --- 0.23934 0.24343 0.24550 0.24695 0.24991 Eigenvalues --- 0.25399 0.25930 0.26232 0.28380 0.28854 Eigenvalues --- 0.29903 0.30045 0.30866 0.32471 0.32767 Eigenvalues --- 0.33308 0.33608 0.34372 0.34849 0.34965 Eigenvalues --- 0.35041 0.35250 0.35272 0.35395 0.35434 Eigenvalues --- 0.35438 0.35548 0.35622 0.35693 0.35984 Eigenvalues --- 0.36214 0.36540 0.38269 0.39896 0.42058 Eigenvalues --- 0.42514 0.44140 0.45652 0.45869 0.46351 Eigenvalues --- 0.46660 0.47757 0.48585 0.49361 0.50094 Eigenvalues --- 0.51156 0.51545 0.52353 0.53637 0.54147 Eigenvalues --- 0.54797 0.56751 0.57247 0.58776 0.61002 Eigenvalues --- 0.65043 0.67808 1.30102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.38067078D-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= 1.81971092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00001 0.00001 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05669 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00001 -0.00001 2.00089 A24 2.11842 -0.00000 0.00000 0.00001 0.00001 2.11843 A25 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 0.00000 0.00000 0.00001 0.00001 2.03495 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94499 -0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A30 2.10609 -0.00000 0.00000 -0.00001 -0.00001 2.10608 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 0.00000 0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01040 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 -0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13377 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A44 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-2.03401 D59 -0.19848 0.00000 0.00000 0.00001 0.00001 -0.19846 D60 -2.55351 0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 0.00000 0.00000 0.00000 0.00000 -2.82712 D68 0.52388 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 -0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 -0.00001 -0.00001 -0.27673 D72 2.63959 0.00000 0.00000 -0.00000 -0.00000 2.63959 D73 2.73175 -0.00000 0.00000 0.00001 0.00001 2.73176 D74 -0.25465 0.00000 0.00000 0.00001 0.00001 -0.25465 D75 -0.13188 -0.00000 0.00000 -0.00002 -0.00002 -0.13190 D76 2.99684 -0.00000 0.00000 -0.00003 -0.00003 2.99682 D77 1.18585 0.00000 0.00000 -0.00002 -0.00002 1.18583 D78 -1.96861 -0.00000 0.00000 -0.00003 -0.00003 -1.96864 D79 -2.74629 0.00000 0.00000 -0.00002 -0.00002 -2.74631 D80 0.38243 -0.00000 0.00000 -0.00003 -0.00003 0.38240 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00001 0.00001 -3.13903 D83 -3.12600 -0.00000 0.00000 0.00001 0.00001 -3.12599 D84 0.00759 0.00000 0.00000 0.00001 0.00001 0.00760 D85 -3.01287 0.00000 0.00000 0.00008 0.00008 -3.01279 D86 0.12955 0.00000 0.00000 0.00007 0.00007 0.12962 D87 0.13707 0.00000 0.00000 0.00007 0.00007 0.13714 D88 -3.00370 0.00000 0.00000 0.00007 0.00007 -3.00363 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00001 0.00001 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D95 -0.00580 0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.816050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602431 5.320607 7.275765 2 9 0 -1.119147 7.952081 3.828743 3 9 0 3.884878 9.618828 3.853089 4 8 0 3.103368 5.632198 4.900501 5 1 0 3.261716 5.388473 3.966760 6 7 0 5.284398 7.423951 0.958210 7 7 0 4.383135 6.024164 2.473737 8 7 0 4.961332 7.076795 3.091413 9 7 0 2.044132 7.546172 8.476804 10 7 0 -0.357372 9.391226 15.466319 11 6 0 4.599667 6.279263 1.195803 12 6 0 5.489923 7.900221 2.173471 13 6 0 4.931840 7.178730 4.542079 14 6 0 3.527076 6.935605 5.058859 15 6 0 2.413288 8.014051 4.917139 16 6 0 1.054571 7.524872 4.576863 17 6 0 0.110756 8.382481 4.145488 18 6 0 0.345755 9.813731 4.261763 19 6 0 1.634905 10.188187 4.203226 20 6 0 2.660080 9.353703 4.354596 21 6 0 3.056687 7.588238 6.290870 22 6 0 2.273384 6.928355 7.355939 23 6 0 0.972385 5.537724 8.855418 24 6 0 1.307066 6.770683 9.344706 25 6 0 0.949159 7.317503 10.667129 26 6 0 0.335803 6.520302 11.642501 27 6 0 -0.003921 7.049113 12.877444 28 6 0 0.273147 8.393211 13.154201 29 6 0 0.890704 9.198540 12.191432 30 6 0 1.224817 8.659440 10.958095 31 6 0 -0.076120 8.946266 14.435055 32 1 0 4.251030 5.616801 0.416962 33 1 0 5.997836 8.817154 2.434972 34 1 0 0.823159 6.473155 4.691257 35 1 0 -0.477157 10.450473 4.580954 36 1 0 3.682799 8.380627 6.688896 37 1 0 0.394845 4.755544 9.325760 38 1 0 0.127532 5.474614 11.443598 39 1 0 -0.477717 6.429054 13.629974 40 1 0 1.103549 10.238299 12.413204 41 1 0 1.702917 9.273245 10.204079 42 1 0 5.311355 8.158852 4.820315 43 1 0 5.575007 6.403468 4.967610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949705 5.274364 0.000000 4 O 2.826974 4.935601 4.195361 0.000000 5 H 3.702343 5.077705 4.277518 0.977930 0.000000 6 N 7.608708 7.037348 3.893131 4.848601 4.157618 7 N 5.593459 5.985651 3.882330 2.771393 1.972511 8 N 5.645814 6.187246 2.863710 2.968449 2.550561 9 N 2.567242 5.636982 5.391011 4.192282 5.145743 10 N 9.353927 11.750941 12.365905 11.736420 12.702744 11 C 6.846049 6.514256 4.327215 4.047516 3.203408 12 C 6.913784 6.813400 2.889791 4.275075 3.806530 13 C 4.691548 6.141772 2.743158 2.421474 2.515020 14 C 3.350694 4.912616 2.963375 1.379665 1.912253 15 C 3.670865 3.696829 2.423446 2.479861 2.918340 16 C 3.527464 2.338214 3.594321 2.807940 3.131758 17 C 4.625883 1.340982 3.982217 4.133984 4.350238 18 C 5.554422 2.408150 3.567968 5.049518 5.307802 19 C 5.756291 3.567241 2.347157 4.837315 5.073429 20 C 5.090944 4.064926 1.349789 3.787363 4.029321 21 C 2.868280 4.861280 3.279020 2.400292 3.206632 22 C 1.743979 4.999839 4.701650 2.897943 3.851567 23 C 1.714468 5.955760 7.082466 4.493482 5.400211 24 C 2.543713 6.140689 6.701859 4.926846 5.886719 25 C 3.989449 7.172454 7.768248 6.382387 7.346020 26 C 4.702340 8.075994 9.103392 7.341847 8.292105 27 C 6.078397 9.161772 10.157026 8.677242 9.634438 28 C 6.764902 9.439133 10.052732 9.151880 10.117760 29 C 6.301484 8.690669 8.869593 8.412631 9.369287 30 C 4.984973 7.538049 7.647056 7.027631 7.982916 31 C 8.198681 10.703745 11.319004 10.583001 11.549209 32 H 7.358395 6.777358 5.287462 4.628118 3.692145 33 H 7.414762 7.303588 2.668019 4.959911 4.646351 34 H 2.935185 2.589152 4.468995 2.439332 2.765499 35 H 6.156478 2.686994 4.499864 6.011493 6.322993 36 H 3.746474 5.605606 3.100932 3.329859 4.066979 37 H 2.445412 6.536606 8.110610 5.261895 6.110518 38 H 4.423785 8.104201 9.429104 7.189754 8.107628 39 H 6.777289 9.939576 11.171141 9.469048 10.413639 40 H 7.129225 9.157517 9.021923 9.036379 9.976016 41 H 4.920210 7.096084 6.724244 6.583800 7.511688 42 H 5.276455 6.509787 2.258737 3.356429 3.550292 43 H 4.720331 6.964691 3.799636 2.590050 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.251334 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188011 6.619989 6.142704 0.000000 10 N 15.690283 14.234350 13.666877 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819769 15.424143 12 C 1.321338 2.198802 1.341661 7.192415 14.598417 13 C 3.609509 2.431490 1.454543 4.894479 12.337338 14 C 4.487982 2.871657 2.438826 3.775482 11.376918 15 C 4.925912 3.716202 3.271735 3.609211 10.993561 16 C 5.567429 4.213621 4.203584 4.023583 11.138093 17 C 6.151755 5.158452 5.132639 4.816394 11.375321 18 C 6.404272 5.818788 5.492185 5.078669 11.234544 19 C 5.611589 5.280434 4.688497 5.040950 11.465670 20 C 4.705999 4.194327 3.475011 4.543034 11.514201 21 C 5.781604 4.333162 3.758427 2.409429 9.954670 22 C 7.088212 5.394859 5.043142 1.300228 8.874959 23 C 9.193324 7.252288 7.176642 2.307780 7.766708 24 C 9.304797 7.565032 7.249210 1.377644 6.863800 25 C 10.633378 8.977560 8.575952 2.459426 5.388839 26 C 11.809287 10.034604 9.737881 3.740646 4.831592 27 C 13.045113 11.337279 10.973647 4.879264 3.508945 28 C 13.220980 11.686603 11.179076 5.072662 2.596051 29 C 12.191759 10.803117 10.192260 4.226012 3.509945 30 C 10.862980 9.428891 8.851610 2.840325 4.833521 31 C 14.583482 13.095677 12.551855 6.477382 1.157842 32 H 2.150950 2.100885 3.128705 8.576358 16.185388 33 H 2.151938 3.226384 2.129343 7.331501 14.509798 34 H 5.894260 4.218105 4.477539 4.119770 11.225452 35 H 7.448465 6.903261 6.570967 5.474441 10.937437 36 H 6.026700 4.879647 4.034416 2.564793 9.715321 37 H 10.052066 8.029077 8.068959 3.350892 7.730578 38 H 11.846373 9.943368 9.782209 4.094701 5.635359 39 H 13.955838 12.175938 11.877042 5.844899 3.487278 40 H 12.514669 11.283068 10.572293 4.860811 3.489032 41 H 10.086277 8.803311 8.125988 2.466310 5.652423 42 H 3.931497 3.305286 2.069412 4.941663 12.123969 43 H 4.147425 2.789952 2.085685 5.107573 12.423475 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480940 2.538171 0.000000 14 C 4.062565 3.620596 1.516421 0.000000 15 C 4.651675 4.123875 2.679838 1.556808 0.000000 16 C 5.054781 5.058609 3.892844 2.587051 1.483643 17 C 5.768404 5.749510 4.984892 3.820855 2.456184 18 C 6.323634 5.872388 5.296600 4.363458 2.818343 19 C 5.754484 4.920961 4.476765 3.858977 2.417110 20 C 4.815823 3.857191 3.150642 2.663619 1.473781 21 C 5.482144 4.792801 2.596567 1.471410 1.575568 22 C 6.616659 6.176456 3.879159 2.616939 2.673210 23 C 8.507452 8.404638 6.080713 4.784807 4.870158 24 C 8.802689 8.378470 6.030813 4.829506 4.730015 25 C 10.203438 9.648850 7.307341 6.184189 5.974214 26 C 11.285926 10.868839 8.483694 7.328100 7.195674 27 C 12.579604 12.061581 9.687974 8.579691 8.374991 28 C 12.891502 12.166931 9.866459 8.845747 8.518988 29 C 11.965886 11.099459 8.883862 7.933784 7.525731 30 C 10.599868 9.794751 7.556439 6.563002 6.190488 31 C 14.291734 13.506349 11.228304 10.243966 9.882151 32 H 1.080276 3.135951 4.463151 4.879606 5.419934 33 H 3.151397 1.080335 2.874140 4.065669 4.433408 34 H 5.149544 5.491307 4.171492 2.767698 2.225734 35 H 7.391372 6.921402 6.321634 5.349446 3.795240 36 H 5.952348 4.887284 2.759254 2.183887 2.210240 37 H 9.278925 9.327596 7.024226 5.724507 5.841911 38 H 11.210029 10.980622 8.579997 7.379451 7.366688 39 H 13.431712 13.001097 10.602601 9.474122 9.315774 40 H 12.398664 11.382399 9.272074 8.418293 7.928032 41 H 9.924924 8.984279 6.846252 5.938468 5.481052 42 H 4.144447 2.665438 1.087237 2.176439 2.903296 43 H 3.897851 3.170918 1.093514 2.117905 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751298 2.363670 1.343708 0.000000 20 C 2.443703 2.736065 2.361428 1.330511 0.000000 21 C 2.636343 3.729878 4.052066 3.624838 2.650154 22 C 3.092669 4.135025 4.649201 4.579711 3.878131 23 C 4.718213 5.569423 6.307025 6.611250 6.137378 24 C 4.833723 5.573232 6.001714 6.182365 5.779606 25 C 6.094707 6.660997 6.901011 7.105851 6.849922 26 C 7.172798 7.728102 8.082207 8.395467 8.157450 27 C 8.381313 8.833916 9.055128 9.369184 9.222092 28 C 8.656521 9.010182 9.005476 9.230183 9.168045 29 C 7.798056 8.124745 7.972144 8.083605 8.035594 30 C 6.483544 6.908650 6.851715 6.937831 6.793245 31 C 10.024110 10.306695 10.218921 10.447981 10.453155 32 H 5.582370 6.220350 6.902745 6.486715 5.656900 33 H 5.540177 6.145935 6.022985 4.903226 3.887603 34 H 1.082934 2.109718 3.401739 3.833871 3.432955 35 H 3.302325 2.193596 1.088351 2.161545 3.331126 36 H 3.478589 4.385022 4.368137 3.693197 2.727964 37 H 5.536826 6.330133 7.157634 7.569129 7.140506 38 H 7.225995 7.856104 8.393707 8.770002 8.468476 39 H 9.247029 9.701425 9.994875 10.366188 10.219197 40 H 8.292968 8.531402 8.197590 8.227307 8.255087 41 H 5.928129 6.327318 6.119242 6.070583 5.927823 42 H 4.310615 5.248964 5.263818 4.244441 2.945135 43 H 4.673818 5.869448 6.282769 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889194 2.423817 0.000000 24 C 3.613238 2.216716 1.368065 0.000000 25 C 4.864834 3.587337 2.539773 1.475097 0.000000 26 C 6.097840 4.721795 3.023000 2.507170 1.401102 27 C 7.282921 5.973921 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207905 4.267767 2.792789 29 C 6.488543 5.517929 4.953508 3.764532 2.421822 30 C 5.127008 4.131789 3.772278 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309977 7.333529 9.053358 9.471165 10.902323 33 H 5.002853 6.454069 8.788170 8.598592 9.772742 34 H 2.964932 3.067717 4.270542 4.687993 6.036542 35 H 4.858421 5.260354 6.671380 6.278347 6.992238 36 H 1.085505 2.130842 4.485784 3.910160 4.942606 37 H 4.931544 3.482846 1.080084 2.212078 2.944515 38 H 6.292692 4.840145 2.723314 2.734309 2.161994 39 H 8.227891 6.868871 5.068891 4.654641 3.406431 40 H 6.951298 6.156312 5.896647 4.634809 3.406415 41 H 4.470475 3.733074 4.038153 2.675450 2.146507 42 H 2.751664 4.144004 6.479121 6.199311 7.343149 43 H 3.081661 4.108568 6.086763 6.124471 7.397192 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438209 2.456061 3.723433 32 H 11.923004 13.244611 13.629719 12.757695 11.381173 33 H 11.050463 12.173425 12.159509 11.018927 9.769862 34 H 6.968467 8.247997 8.695433 7.980283 6.649393 35 H 8.122351 8.979140 8.848493 7.833119 6.839038 36 H 6.261101 7.325501 7.309313 6.224361 4.934113 37 H 2.912927 4.246638 5.282460 5.310195 4.312050 38 H 1.084622 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601347 9.716018 9.741258 8.657740 7.390718 43 H 8.486288 9.700865 9.954350 9.052002 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043819 0.000000 33 H 13.450338 4.167247 0.000000 34 H 10.092898 5.545560 6.112482 0.000000 35 H 9.976310 7.940967 7.014165 4.185935 0.000000 36 H 8.628580 6.877410 4.862697 3.975745 5.102246 37 H 6.624866 9.745697 9.765917 4.961074 7.463631 38 H 4.587228 11.773281 11.260035 6.861129 8.498277 39 H 2.673162 14.057186 13.151574 9.032989 9.902352 40 H 2.673733 13.235357 11.204410 8.595545 7.992983 41 H 4.601418 10.754074 8.888946 6.245453 6.144763 42 H 11.049349 5.193825 2.567972 4.796053 6.230224 43 H 11.315192 4.804181 3.524048 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609994 2.252500 0.000000 39 H 8.324488 4.699815 2.461204 0.000000 40 H 6.547608 6.332075 4.958371 4.300149 0.000000 41 H 4.131974 4.784570 4.295095 4.957958 2.484110 42 H 2.488568 7.486895 8.828648 10.682493 8.926460 43 H 3.233023 6.967296 8.513294 10.567530 9.494037 41 42 43 41 H 0.000000 42 H 6.576291 0.000000 43 H 7.116833 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266041 0.0637125 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3959337962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000119 0.000080 -0.000053 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3267 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1874 5. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000658 -0.000000183 -0.000000337 2 9 -0.000000081 0.000000399 0.000000549 3 9 -0.000000384 0.000001595 0.000000279 4 8 0.000000462 0.000001351 -0.000000915 5 1 0.000000227 0.000001329 -0.000000809 6 7 -0.000000802 0.000002632 0.000000071 7 7 0.000000221 0.000002046 -0.000000986 8 7 -0.000000146 0.000002322 -0.000000112 9 7 0.000000387 -0.000000531 0.000000094 10 7 0.000000261 -0.000003334 0.000001068 11 6 -0.000000177 0.000002590 -0.000001281 12 6 -0.000000182 0.000002253 -0.000000662 13 6 0.000000030 0.000001738 -0.000000602 14 6 -0.000000492 -0.000000657 0.000000076 15 6 0.000000027 0.000001697 0.000000890 16 6 0.000000155 0.000000360 -0.000000044 17 6 -0.000000754 -0.000000334 0.000000344 18 6 -0.000000762 0.000001391 0.000000833 19 6 -0.000000790 0.000000077 0.000001274 20 6 -0.000001389 0.000000764 0.000000269 21 6 -0.000000203 0.000001015 -0.000001167 22 6 0.000000245 -0.000000206 -0.000000211 23 6 0.000000506 -0.000001144 -0.000000456 24 6 0.000000283 -0.000001100 -0.000000140 25 6 0.000000391 -0.000001701 -0.000000116 26 6 0.000000710 -0.000002146 0.000000082 27 6 0.000000576 -0.000002694 -0.000000099 28 6 0.000000305 -0.000002186 0.000000873 29 6 0.000000187 -0.000002143 0.000000480 30 6 0.000000070 -0.000001196 0.000000616 31 6 0.000000534 -0.000003330 -0.000000026 32 1 -0.000000223 0.000002551 -0.000000700 33 1 -0.000000653 0.000002318 0.000000173 34 1 -0.000000022 0.000000373 -0.000000161 35 1 -0.000001058 -0.000000105 0.000001076 36 1 -0.000000216 0.000000278 0.000000371 37 1 0.000000889 -0.000001130 -0.000000729 38 1 0.000000974 -0.000001923 -0.000000541 39 1 0.000000932 -0.000002791 -0.000000149 40 1 -0.000000175 -0.000002109 0.000000980 41 1 -0.000000100 -0.000001259 0.000000608 42 1 -0.000000462 0.000001509 -0.000000101 43 1 0.000000043 0.000001613 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000164 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 69 DE= 5.55D-11 DEPred=-5.82D-11 R=-9.54D-01 Trust test=-9.54D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00246 0.00333 0.01021 0.01075 Eigenvalues --- 0.01306 0.01575 0.01594 0.01667 0.01805 Eigenvalues --- 0.01872 0.01906 0.01977 0.02036 0.02092 Eigenvalues --- 0.02112 0.02146 0.02150 0.02184 0.02202 Eigenvalues --- 0.02207 0.02226 0.02249 0.02380 0.02436 Eigenvalues --- 0.02504 0.02543 0.02584 0.02589 0.02748 Eigenvalues --- 0.03102 0.03307 0.03590 0.04746 0.05285 Eigenvalues --- 0.05844 0.06317 0.06665 0.07058 0.07447 Eigenvalues --- 0.08424 0.08923 0.09267 0.10252 0.12325 Eigenvalues --- 0.13125 0.14982 0.15759 0.15833 0.15994 Eigenvalues --- 0.16002 0.16004 0.16011 0.16075 0.16290 Eigenvalues --- 0.16443 0.16694 0.17800 0.20712 0.21231 Eigenvalues --- 0.22004 0.22301 0.22844 0.23008 0.23869 Eigenvalues --- 0.23931 0.24336 0.24509 0.24694 0.24993 Eigenvalues --- 0.25413 0.25896 0.26135 0.28282 0.28783 Eigenvalues --- 0.29908 0.29998 0.30799 0.32310 0.32838 Eigenvalues --- 0.33292 0.33610 0.34376 0.34867 0.34973 Eigenvalues --- 0.35051 0.35251 0.35275 0.35397 0.35428 Eigenvalues --- 0.35438 0.35555 0.35631 0.35694 0.35984 Eigenvalues --- 0.36214 0.36605 0.38319 0.39968 0.42059 Eigenvalues --- 0.42517 0.44055 0.45569 0.45846 0.46367 Eigenvalues --- 0.46641 0.47747 0.48443 0.49095 0.50100 Eigenvalues --- 0.51065 0.51589 0.52372 0.53640 0.54220 Eigenvalues --- 0.54857 0.56801 0.57531 0.58747 0.61008 Eigenvalues --- 0.65028 0.67909 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.80571051D-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: 0.46754 0.53246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 -0.00000 -0.00000 -0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00522 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D99 3.12852 0.00000 0.00000 -0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? 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=-5.290251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602463 5.320592 7.275779 2 9 0 -1.119150 7.952057 3.828777 3 9 0 3.884866 9.618823 3.853076 4 8 0 3.103379 5.632192 4.900496 5 1 0 3.261710 5.388479 3.966750 6 7 0 5.284400 7.423967 0.958200 7 7 0 4.383104 6.024193 2.473720 8 7 0 4.961329 7.076806 3.091402 9 7 0 2.044147 7.546164 8.476808 10 7 0 -0.357408 9.391247 15.466299 11 6 0 4.599640 6.279295 1.195787 12 6 0 5.489941 7.900223 2.173464 13 6 0 4.931843 7.178734 4.542069 14 6 0 3.527084 6.935599 5.058857 15 6 0 2.413292 8.014045 4.917150 16 6 0 1.054575 7.524859 4.576885 17 6 0 0.110753 8.382462 4.145513 18 6 0 0.345746 9.813715 4.261780 19 6 0 1.634894 10.188173 4.203235 20 6 0 2.660075 9.353696 4.354599 21 6 0 3.056702 7.588230 6.290873 22 6 0 2.273406 6.928345 7.355946 23 6 0 0.972411 5.537712 8.855429 24 6 0 1.307082 6.770676 9.344712 25 6 0 0.949165 7.317502 10.667129 26 6 0 0.335771 6.520314 11.642489 27 6 0 -0.003963 7.049131 12.877427 28 6 0 0.273132 8.393222 13.154191 29 6 0 0.890727 9.198538 12.191435 30 6 0 1.224849 8.659432 10.958103 31 6 0 -0.076146 8.946283 14.435039 32 1 0 4.250983 5.616847 0.416943 33 1 0 5.997880 8.817140 2.434971 34 1 0 0.823167 6.473142 4.691285 35 1 0 -0.477167 10.450454 4.580973 36 1 0 3.682818 8.380616 6.688899 37 1 0 0.394875 4.755531 9.325774 38 1 0 0.127475 5.474632 11.443579 39 1 0 -0.477790 6.429083 13.629947 40 1 0 1.103593 10.238291 12.413212 41 1 0 1.702977 9.273227 10.204096 42 1 0 5.311353 8.158857 4.820307 43 1 0 5.575017 6.403474 4.967594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949711 5.274361 0.000000 4 O 2.826980 4.935596 4.195359 0.000000 5 H 3.702349 5.077687 4.277506 0.977930 0.000000 6 N 7.608722 7.037367 3.893122 4.848609 4.157626 7 N 5.593460 5.985620 3.882297 2.771391 1.972510 8 N 5.645820 6.187246 2.863699 2.968452 2.550566 9 N 2.567242 5.636967 5.391017 4.192287 5.145745 10 N 9.353926 11.750891 12.365906 11.736427 12.702748 11 C 6.846057 6.514241 4.327186 4.047519 3.203412 12 C 6.913798 6.813430 2.889800 4.275084 3.806540 13 C 4.691549 6.141770 2.743157 2.421475 2.515025 14 C 3.350695 4.912613 2.963378 1.379664 1.912251 15 C 3.670867 3.696830 2.423448 2.479863 2.918333 16 C 3.527465 2.338214 3.594320 2.807938 3.131746 17 C 4.625886 1.340982 3.982216 4.133981 4.350221 18 C 5.554430 2.408149 3.567968 5.049518 5.307787 19 C 5.756294 3.567239 2.347157 4.837311 5.073412 20 C 5.090949 4.064926 1.349790 3.787362 4.029309 21 C 2.868281 4.861278 3.279027 2.400294 3.206631 22 C 1.743978 4.999834 4.701657 2.897948 3.851569 23 C 1.714468 5.955746 7.082471 4.493489 5.400217 24 C 2.543713 6.140668 6.701864 4.926853 5.886724 25 C 3.989449 7.172423 7.768252 6.382395 7.346025 26 C 4.702339 8.075938 9.103394 7.341858 8.292113 27 C 6.078396 9.161713 10.157028 8.677252 9.634446 28 C 6.764902 9.439090 10.052734 9.151888 10.117764 29 C 6.301484 8.690648 8.869596 8.412636 9.369288 30 C 4.984973 7.538037 7.647060 7.027635 7.982917 31 C 8.198680 10.703697 11.319004 10.583009 11.549213 32 H 7.358400 6.777326 5.287425 4.628118 3.692145 33 H 7.414780 7.303641 2.668060 4.959923 4.646363 34 H 2.935180 2.589152 4.468994 2.439331 2.765490 35 H 6.156487 2.686993 4.499865 6.011494 6.322979 36 H 3.746472 5.605609 3.100947 3.329860 4.066979 37 H 2.445412 6.536591 8.110615 5.261902 6.110524 38 H 4.423785 8.104130 9.429106 7.189768 8.107640 39 H 6.777289 9.939503 11.171142 9.469061 10.413649 40 H 7.129226 9.157510 9.021926 9.036382 9.976015 41 H 4.920210 7.096097 6.724250 6.583801 7.511685 42 H 5.276454 6.509783 2.258739 3.356429 3.550295 43 H 4.720333 6.964689 3.799636 2.590052 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619984 6.142708 0.000000 10 N 15.690287 14.234347 13.666883 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819768 15.424140 12 C 1.321338 2.198802 1.341661 7.192427 14.598428 13 C 3.609509 2.431491 1.454543 4.894483 12.337349 14 C 4.487990 2.871649 2.438828 3.775484 11.376921 15 C 4.925925 3.716184 3.271738 3.609203 10.993544 16 C 5.567448 4.213598 4.203587 4.023570 11.138063 17 C 6.151772 5.158421 5.132639 4.816381 11.375281 18 C 6.404283 5.818754 5.492182 5.078663 11.234507 19 C 5.611593 5.280398 4.688491 5.040945 11.465643 20 C 4.706002 4.194296 3.475006 4.543033 11.514186 21 C 5.781610 4.333153 3.758427 2.409430 9.954670 22 C 7.088221 5.394854 5.043145 1.300228 8.874959 23 C 9.193336 7.252290 7.176649 2.307781 7.766708 24 C 9.304807 7.565030 7.249216 1.377644 6.863800 25 C 10.633386 8.977558 8.575957 2.459426 5.388839 26 C 11.809299 10.034609 9.737893 3.740648 4.831591 27 C 13.045123 11.337282 10.973658 4.879266 3.508944 28 C 13.220985 11.686601 11.179082 5.072663 2.596050 29 C 12.191760 10.803108 10.192260 4.226011 3.509945 30 C 10.862982 9.428882 8.851609 2.840323 4.833521 31 C 14.583486 13.095674 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576352 16.185378 33 H 2.151938 3.226384 2.129343 7.331520 14.509817 34 H 5.894284 4.218093 4.477547 4.119752 11.225418 35 H 7.448474 6.903227 6.570964 5.474437 10.937394 36 H 6.026703 4.879638 4.034415 2.564795 9.715325 37 H 10.052079 8.029080 8.068967 3.350892 7.730578 38 H 11.846390 9.943378 9.782228 4.094704 5.635358 39 H 13.955851 12.175945 11.877057 5.844901 3.487277 40 H 12.514666 11.283055 10.572288 4.860809 3.489032 41 H 10.086275 8.803296 8.125980 2.466306 5.652424 42 H 3.931495 3.305285 2.069411 4.941663 12.123976 43 H 4.147422 2.789968 2.085687 5.107580 12.423496 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062564 3.620608 1.516421 0.000000 15 C 4.651668 4.123898 2.679837 1.556810 0.000000 16 C 5.054774 5.058636 3.892843 2.587049 1.483643 17 C 5.768388 5.749538 4.984890 3.820854 2.456185 18 C 6.323611 5.872415 5.296600 4.363461 2.818345 19 C 5.754458 4.920982 4.476762 3.858977 2.417108 20 C 4.815802 3.857210 3.150640 2.663620 1.473781 21 C 5.482141 4.792811 2.596566 1.471410 1.575566 22 C 6.616660 6.176468 3.879161 2.616941 2.673207 23 C 8.507459 8.404653 6.080718 4.784809 4.870154 24 C 8.802691 8.378483 6.030819 4.829509 4.730007 25 C 10.203439 9.648863 7.307348 6.184192 5.974203 26 C 11.285932 10.868856 8.483711 7.328106 7.195659 27 C 12.579607 12.061598 9.687990 8.579697 8.374974 28 C 12.891500 12.166943 9.866469 8.845750 8.518973 29 C 11.965880 11.099465 8.883863 7.933784 7.525719 30 C 10.599862 9.794758 7.556438 6.563001 6.190479 31 C 14.291731 13.506360 11.228314 10.243968 9.882134 32 H 1.080276 3.135951 4.463152 4.879601 5.419919 33 H 3.151397 1.080335 2.874139 4.065687 4.433446 34 H 5.149547 5.491335 4.171492 2.767696 2.225735 35 H 7.391348 6.921427 6.321634 5.349449 3.795242 36 H 5.952344 4.887292 2.759250 2.183887 2.210241 37 H 9.278933 9.327611 7.024231 5.724510 5.841908 38 H 11.210040 10.980645 8.580020 7.379460 7.366672 39 H 13.431718 13.001117 10.602623 9.474130 9.315755 40 H 12.398654 11.382401 9.272070 8.418291 7.928022 41 H 9.924914 8.984280 6.846242 5.938464 5.481048 42 H 4.144446 2.665438 1.087237 2.176438 2.903292 43 H 3.897860 3.170908 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650158 22 C 3.092662 4.135022 4.649204 4.579712 3.878134 23 C 4.718204 5.569413 6.307021 6.611246 6.137378 24 C 4.833708 5.573216 6.001704 6.182356 5.779603 25 C 6.094685 6.660973 6.900992 7.105836 6.849915 26 C 7.172765 7.728058 8.082169 8.395439 8.157437 27 C 8.381278 8.833870 9.055086 9.369153 9.222077 28 C 8.656494 9.010148 9.005445 9.230160 9.168032 29 C 7.798040 8.124728 7.972131 8.083594 8.035587 30 C 6.483533 6.908640 6.851710 6.937825 6.793242 31 C 10.024080 10.306657 10.218886 10.447954 10.453141 32 H 5.582352 6.220319 6.902706 6.486675 5.656868 33 H 5.540221 6.145987 6.023040 4.903278 3.887648 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385027 4.368149 3.693207 2.727974 37 H 5.536816 6.330124 7.157631 7.569125 7.140506 38 H 7.225956 7.856051 8.393660 8.769969 8.468461 39 H 9.246989 9.701369 9.994823 10.366150 10.219179 40 H 8.292958 8.531394 8.197588 8.227303 8.255083 41 H 5.928130 6.327328 6.119259 6.070592 5.927827 42 H 4.310611 5.248961 5.263817 4.244438 2.945132 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764532 2.421822 30 C 5.127007 4.131788 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230997 32 H 6.309969 7.333526 9.053360 9.471163 10.902318 33 H 5.002872 6.454088 8.788189 8.598612 9.772762 34 H 2.964925 3.067706 4.270526 4.687972 6.036516 35 H 4.858428 5.260360 6.671378 6.278338 6.992218 36 H 1.085505 2.130842 4.485784 3.910162 4.942609 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292698 4.840149 2.723310 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733071 4.038155 2.675450 2.146507 42 H 2.751660 4.144002 6.479123 6.199313 7.343153 43 H 3.081659 4.108571 6.086772 6.124481 7.397206 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244608 13.629711 12.757683 11.381162 33 H 11.050488 12.173449 12.159528 11.018941 9.769876 34 H 6.968430 8.247958 8.695402 7.980263 6.649377 35 H 8.122308 8.979091 8.848459 7.833107 6.839036 36 H 6.261110 7.325509 7.309317 6.224361 4.934111 37 H 2.912924 4.246635 5.282461 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601361 9.716031 9.741264 8.657737 7.390713 43 H 8.486317 9.700894 9.954368 9.052007 7.739477 31 32 33 34 35 31 C 0.000000 32 H 15.043809 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092865 5.545553 6.112523 0.000000 35 H 9.976270 7.940926 7.014219 4.185935 0.000000 36 H 8.628584 6.877402 4.862712 3.975742 5.102260 37 H 6.624866 9.745702 9.765936 4.961059 7.463629 38 H 4.587227 11.773285 11.260064 6.861085 8.498221 39 H 2.673161 14.057186 13.151601 9.032945 9.902291 40 H 2.673733 13.235342 11.204420 8.595531 7.992984 41 H 4.601418 10.754060 8.888955 6.245448 6.144788 42 H 11.049356 5.193824 2.567973 4.796050 6.230223 43 H 11.315212 4.804193 3.524029 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610007 2.252489 0.000000 39 H 8.324499 4.699811 2.461204 0.000000 40 H 6.547604 6.332079 4.958371 4.300149 0.000000 41 H 4.131965 4.784575 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828669 10.682512 8.926450 43 H 3.233017 6.967304 8.513333 10.567567 9.494034 41 42 43 41 H 0.000000 42 H 6.576275 0.000000 43 H 7.116820 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266051 0.0637125 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3963254929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000057 -0.000039 0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000563 -0.000000351 -0.000000634 2 9 -0.000000342 0.000000222 0.000000465 3 9 -0.000000802 0.000001459 0.000000498 4 8 0.000000394 0.000001045 -0.000000942 5 1 0.000000252 0.000001228 -0.000000682 6 7 -0.000000491 0.000002846 -0.000000581 7 7 0.000000240 0.000002166 -0.000000758 8 7 -0.000000262 0.000001978 -0.000000387 9 7 0.000000178 -0.000000569 0.000000123 10 7 0.000000334 -0.000003396 0.000000915 11 6 -0.000000330 0.000002348 -0.000000584 12 6 -0.000000571 0.000002292 -0.000000042 13 6 -0.000000108 0.000001560 -0.000000532 14 6 -0.000000129 0.000000572 -0.000000267 15 6 -0.000000207 0.000001001 0.000000248 16 6 -0.000000118 0.000000556 0.000000056 17 6 -0.000000453 0.000000062 0.000000411 18 6 -0.000000915 0.000000602 0.000000882 19 6 -0.000000725 0.000000835 0.000000933 20 6 -0.000000785 0.000000718 0.000000514 21 6 -0.000000025 0.000000521 -0.000000423 22 6 0.000000180 -0.000000100 -0.000000159 23 6 0.000000677 -0.000000909 -0.000000578 24 6 0.000000424 -0.000000971 -0.000000133 25 6 0.000000414 -0.000001558 -0.000000013 26 6 0.000000811 -0.000002010 -0.000000270 27 6 0.000000651 -0.000002604 0.000000075 28 6 0.000000385 -0.000002527 0.000000435 29 6 0.000000134 -0.000001950 0.000000532 30 6 0.000000033 -0.000001650 0.000000402 31 6 0.000000336 -0.000003042 0.000000661 32 1 -0.000000106 0.000002616 -0.000000835 33 1 -0.000000727 0.000002443 0.000000079 34 1 0.000000045 0.000000410 -0.000000244 35 1 -0.000000987 0.000000038 0.000001186 36 1 -0.000000226 0.000000432 0.000000224 37 1 0.000000939 -0.000001199 -0.000000756 38 1 0.000001009 -0.000001980 -0.000000479 39 1 0.000000959 -0.000002843 -0.000000102 40 1 -0.000000197 -0.000002066 0.000000982 41 1 -0.000000143 -0.000001195 0.000000586 42 1 -0.000000404 0.000001439 -0.000000095 43 1 0.000000098 0.000001534 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000064 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 70 DE= -6.28D-11 DEPred=-5.29D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00160 0.00213 0.00325 0.01044 0.01092 Eigenvalues --- 0.01313 0.01581 0.01596 0.01657 0.01805 Eigenvalues --- 0.01870 0.01905 0.01977 0.02035 0.02092 Eigenvalues --- 0.02111 0.02146 0.02149 0.02182 0.02201 Eigenvalues --- 0.02206 0.02226 0.02246 0.02383 0.02446 Eigenvalues --- 0.02502 0.02545 0.02584 0.02606 0.02777 Eigenvalues --- 0.03125 0.03306 0.03606 0.04723 0.05334 Eigenvalues --- 0.05836 0.06297 0.06676 0.07066 0.07507 Eigenvalues --- 0.08437 0.09044 0.09381 0.10338 0.12312 Eigenvalues --- 0.13102 0.15087 0.15796 0.15849 0.15996 Eigenvalues --- 0.16002 0.16004 0.16009 0.16079 0.16300 Eigenvalues --- 0.16514 0.16765 0.17805 0.20841 0.21304 Eigenvalues --- 0.22003 0.22327 0.22862 0.23027 0.23869 Eigenvalues --- 0.23933 0.24355 0.24564 0.24703 0.24993 Eigenvalues --- 0.25419 0.25986 0.26250 0.28340 0.28800 Eigenvalues --- 0.29932 0.30184 0.30963 0.32369 0.32901 Eigenvalues --- 0.33324 0.33823 0.34408 0.34860 0.34976 Eigenvalues --- 0.35049 0.35253 0.35277 0.35405 0.35436 Eigenvalues --- 0.35454 0.35563 0.35655 0.35693 0.35985 Eigenvalues --- 0.36222 0.36647 0.38352 0.40035 0.42028 Eigenvalues --- 0.42520 0.44117 0.45694 0.45952 0.46420 Eigenvalues --- 0.46665 0.47730 0.48380 0.49190 0.50222 Eigenvalues --- 0.51216 0.51722 0.52369 0.53676 0.54417 Eigenvalues --- 0.54770 0.56786 0.58164 0.58931 0.61151 Eigenvalues --- 0.65169 0.68102 1.30240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.08129985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63114 0.36886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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-0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000013 0.000004 NO Predicted change in Energy=-1.391191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602460 5.320591 7.275778 2 9 0 -1.119146 7.952069 3.828782 3 9 0 3.884876 9.618823 3.853087 4 8 0 3.103377 5.632190 4.900495 5 1 0 3.261707 5.388477 3.966748 6 7 0 5.284390 7.423969 0.958198 7 7 0 4.383103 6.024189 2.473717 8 7 0 4.961327 7.076802 3.091399 9 7 0 2.044150 7.546161 8.476809 10 7 0 -0.357416 9.391250 15.466294 11 6 0 4.599635 6.279295 1.195784 12 6 0 5.489934 7.900223 2.173463 13 6 0 4.931845 7.178727 4.542067 14 6 0 3.527085 6.935596 5.058857 15 6 0 2.413297 8.014044 4.917152 16 6 0 1.054578 7.524863 4.576887 17 6 0 0.110759 8.382470 4.145517 18 6 0 0.345756 9.813722 4.261787 19 6 0 1.634905 10.188177 4.203243 20 6 0 2.660083 9.353696 4.354605 21 6 0 3.056707 7.588226 6.290874 22 6 0 2.273409 6.928341 7.355947 23 6 0 0.972407 5.537712 8.855428 24 6 0 1.307082 6.770674 9.344712 25 6 0 0.949164 7.317501 10.667128 26 6 0 0.335790 6.520308 11.642496 27 6 0 -0.003947 7.049126 12.877432 28 6 0 0.273128 8.393223 13.154188 29 6 0 0.890704 9.198544 12.191424 30 6 0 1.224829 8.659437 10.958094 31 6 0 -0.076152 8.946285 14.435035 32 1 0 4.250977 5.616848 0.416940 33 1 0 5.997870 8.817141 2.434969 34 1 0 0.823167 6.473147 4.691286 35 1 0 -0.477156 10.450463 4.580981 36 1 0 3.682824 8.380610 6.688901 37 1 0 0.394866 4.755533 9.325771 38 1 0 0.127511 5.474621 11.443593 39 1 0 -0.477759 6.429074 13.629958 40 1 0 1.103554 10.238302 12.413195 41 1 0 1.702942 9.273236 10.204081 42 1 0 5.311359 8.158847 4.820306 43 1 0 5.575017 6.403463 4.967589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949709 5.274363 0.000000 4 O 2.826981 4.935597 4.195360 0.000000 5 H 3.702350 5.077687 4.277509 0.977930 0.000000 6 N 7.608721 7.037359 3.893123 4.848607 4.157625 7 N 5.593463 5.985622 3.882304 2.771392 1.972511 8 N 5.645821 6.187244 2.863701 2.968452 2.550566 9 N 2.567242 5.636965 5.391012 4.192287 5.145746 10 N 9.353926 11.750880 12.365897 11.736428 12.702748 11 C 6.846057 6.514239 4.327191 4.047519 3.203412 12 C 6.913796 6.813421 2.889798 4.275082 3.806538 13 C 4.691551 6.141769 2.743156 2.421475 2.515024 14 C 3.350696 4.912614 2.963377 1.379665 1.912251 15 C 3.670867 3.696829 2.423447 2.479862 2.918333 16 C 3.527465 2.338214 3.594321 2.807938 3.131746 17 C 4.625885 1.340982 3.982217 4.133981 4.350221 18 C 5.554428 2.408149 3.567968 5.049518 5.307787 19 C 5.756294 3.567240 2.347157 4.837312 5.073414 20 C 5.090948 4.064926 1.349790 3.787362 4.029310 21 C 2.868282 4.861279 3.279024 2.400294 3.206631 22 C 1.743978 4.999834 4.701654 2.897948 3.851569 23 C 1.714468 5.955744 7.082468 4.493490 5.400218 24 C 2.543713 6.140665 6.701859 4.926854 5.886724 25 C 3.989449 7.172417 7.768246 6.382395 7.346025 26 C 4.702340 8.075946 9.103389 7.341858 8.292113 27 C 6.078396 9.161717 10.157022 8.677252 9.634446 28 C 6.764902 9.439081 10.052726 9.151889 10.117765 29 C 6.301484 8.690627 8.869587 8.412637 9.369289 30 C 4.984972 7.538015 7.647051 7.027636 7.982917 31 C 8.198680 10.703687 11.318996 10.583009 11.549214 32 H 7.358402 6.777326 5.287432 4.628119 3.692146 33 H 7.414778 7.303629 2.668051 4.959921 4.646361 34 H 2.935180 2.589152 4.468996 2.439331 2.765491 35 H 6.156487 2.686992 4.499864 6.011494 6.322980 36 H 3.746473 5.605609 3.100941 3.329860 4.066979 37 H 2.445412 6.536586 8.110612 5.261904 6.110526 38 H 4.423785 8.104150 9.429103 7.189766 8.107639 39 H 6.777289 9.939515 11.171137 9.469060 10.413649 40 H 7.129225 9.157479 9.021916 9.036384 9.976016 41 H 4.920209 7.096063 6.724239 6.583803 7.511686 42 H 5.276455 6.509784 2.258737 3.356428 3.550294 43 H 4.720335 6.964689 3.799635 2.590052 2.717220 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619986 6.142708 0.000000 10 N 15.690285 14.234349 13.666884 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819768 15.424139 12 C 1.321338 2.198802 1.341661 7.192424 14.598425 13 C 3.609509 2.431491 1.454543 4.894485 12.337352 14 C 4.487988 2.871651 2.438827 3.775485 11.376921 15 C 4.925920 3.716186 3.271736 3.609203 10.993541 16 C 5.567441 4.213600 4.203585 4.023569 11.138057 17 C 6.151763 5.158424 5.132636 4.816379 11.375272 18 C 6.404274 5.818756 5.492179 5.078660 11.234496 19 C 5.611587 5.280402 4.688490 5.040942 11.465634 20 C 4.705998 4.194300 3.475005 4.543030 11.514180 21 C 5.781608 4.333155 3.758427 2.409430 9.954670 22 C 7.088219 5.394856 5.043145 1.300228 8.874959 23 C 9.193335 7.252292 7.176650 2.307781 7.766707 24 C 9.304804 7.565032 7.249216 1.377644 6.863800 25 C 10.633384 8.977560 8.575958 2.459426 5.388839 26 C 11.809296 10.034610 9.737891 3.740647 4.831591 27 C 13.045120 11.337284 10.973657 4.879265 3.508945 28 C 13.220982 11.686603 11.179083 5.072662 2.596051 29 C 12.191758 10.803112 10.192262 4.226011 3.509945 30 C 10.862980 9.428885 8.851612 2.840324 4.833521 31 C 14.583484 13.095676 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576353 16.185378 33 H 2.151938 3.226384 2.129343 7.331516 14.509814 34 H 5.894279 4.218095 4.477545 4.119751 11.225413 35 H 7.448465 6.903229 6.570962 5.474435 10.937382 36 H 6.026702 4.879640 4.034415 2.564795 9.715326 37 H 10.052078 8.029083 8.068968 3.350892 7.730577 38 H 11.846386 9.943378 9.782223 4.094702 5.635358 39 H 13.955848 12.175945 11.877055 5.844900 3.487277 40 H 12.514664 11.283059 10.572293 4.860810 3.489032 41 H 10.086273 8.803300 8.125985 2.466308 5.652423 42 H 3.931495 3.305285 2.069411 4.941665 12.123980 43 H 4.147423 2.789965 2.085686 5.107583 12.423503 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538170 0.000000 14 C 4.062564 3.620605 1.516421 0.000000 15 C 4.651667 4.123892 2.679837 1.556809 0.000000 16 C 5.054772 5.058629 3.892842 2.587050 1.483643 17 C 5.768386 5.749529 4.984890 3.820854 2.456184 18 C 6.323609 5.872405 5.296600 4.363460 2.818345 19 C 5.754458 4.920974 4.476763 3.858977 2.417109 20 C 4.815802 3.857204 3.150640 2.663620 1.473780 21 C 5.482141 4.792809 2.596567 1.471410 1.575566 22 C 6.616660 6.176466 3.879162 2.616941 2.673208 23 C 8.507459 8.404651 6.080720 4.784810 4.870154 24 C 8.802691 8.378481 6.030821 4.829509 4.730007 25 C 10.203439 9.648860 7.307351 6.184192 5.974201 26 C 11.285931 10.868852 8.483709 7.328105 7.195660 27 C 12.579607 12.061594 9.687989 8.579697 8.374974 28 C 12.891500 12.166940 9.866472 8.845750 8.518970 29 C 11.965880 11.099464 8.883870 7.933786 7.525713 30 C 10.599862 9.794757 7.556445 6.563003 6.190473 31 C 14.291731 13.506358 11.228317 10.243969 9.882131 32 H 1.080276 3.135951 4.463152 4.879602 5.419920 33 H 3.151397 1.080335 2.874139 4.065683 4.433437 34 H 5.149546 5.491329 4.171492 2.767696 2.225735 35 H 7.391346 6.921418 6.321634 5.349449 3.795242 36 H 5.952344 4.887289 2.759252 2.183887 2.210240 37 H 9.278934 9.327610 7.024234 5.724511 5.841907 38 H 11.210039 10.980639 8.580014 7.379458 7.366676 39 H 13.431718 13.001112 10.602620 9.474129 9.315757 40 H 12.398654 11.382401 9.272080 8.418293 7.928014 41 H 9.924914 8.984281 6.846253 5.938467 5.481039 42 H 4.144446 2.665437 1.087237 2.176438 2.903294 43 H 3.897859 3.170910 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363669 1.343708 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636340 3.729878 4.052071 3.624841 2.650157 22 C 3.092663 4.135022 4.649203 4.579712 3.878133 23 C 4.718202 5.569411 6.307018 6.611244 6.137376 24 C 4.833706 5.573213 6.001700 6.182353 5.779600 25 C 6.094682 6.660968 6.900986 7.105831 6.849911 26 C 7.172769 7.728064 8.082173 8.395442 8.157436 27 C 8.381280 8.833873 9.055088 9.369153 9.222075 28 C 8.656489 9.010140 9.005436 9.230152 9.168027 29 C 7.798028 8.124710 7.972111 8.083579 8.035577 30 C 6.483521 6.908622 6.851690 6.937810 6.793232 31 C 10.024075 10.306648 10.218876 10.447946 10.453135 32 H 5.582352 6.220319 6.902706 6.486677 5.656871 33 H 5.540211 6.145974 6.023025 4.903264 3.887637 34 H 1.082934 2.109717 3.401740 3.833870 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385026 4.368147 3.693205 2.727972 37 H 5.536814 6.330120 7.157626 7.569122 7.140504 38 H 7.225967 7.856066 8.393673 8.769978 8.468464 39 H 9.246995 9.701378 9.994831 10.366155 10.219180 40 H 8.292941 8.531369 8.197559 8.227282 8.255070 41 H 5.928111 6.327299 6.119227 6.070569 5.927812 42 H 4.310612 5.248962 5.263817 4.244439 2.945133 43 H 4.673816 5.869446 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.022999 2.507171 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306076 5.207905 4.267767 2.792789 29 C 6.488542 5.517929 4.953508 3.764531 2.421822 30 C 5.127008 4.131788 3.772279 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230997 32 H 6.309970 7.333527 9.053362 9.471164 10.902319 33 H 5.002867 6.454084 8.788186 8.598608 9.772758 34 H 2.964926 3.067706 4.270525 4.687970 6.036514 35 H 4.858428 5.260359 6.671375 6.278334 6.992212 36 H 1.085505 2.130842 4.485785 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292696 4.840147 2.723312 2.734309 2.161994 39 H 8.227894 6.868872 5.068890 4.654642 3.406431 40 H 6.951297 6.156311 5.896648 4.634809 3.406415 41 H 4.470472 3.733072 4.038153 2.675450 2.146507 42 H 2.751661 4.144003 6.479125 6.199315 7.343156 43 H 3.081661 4.108573 6.086775 6.124485 7.397211 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438208 2.456061 3.723433 32 H 11.923005 13.244609 13.629711 12.757683 11.381162 33 H 11.050481 12.173443 12.159524 11.018939 9.769874 34 H 6.968434 8.247961 8.695398 7.980252 6.649366 35 H 8.122314 8.979094 8.848448 7.833083 6.839012 36 H 6.261107 7.325507 7.309318 6.224365 4.934115 37 H 2.912926 4.246636 5.282460 5.310195 4.312051 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148218 1.083456 42 H 8.601359 9.716030 9.741267 8.657745 7.390721 43 H 8.486315 9.700893 9.954375 9.052020 7.739490 31 32 33 34 35 31 C 0.000000 32 H 15.043809 0.000000 33 H 13.450353 4.167248 0.000000 34 H 10.092860 5.545554 6.112514 0.000000 35 H 9.976259 7.940926 7.014205 4.185935 0.000000 36 H 8.628585 6.877403 4.862708 3.975741 5.102259 37 H 6.624865 9.745703 9.765934 4.961057 7.463623 38 H 4.587227 11.773286 11.260055 6.861095 8.498239 39 H 2.673161 14.057187 13.151594 9.032951 9.902301 40 H 2.673733 13.235341 11.204420 8.595516 7.992949 41 H 4.601418 10.754059 8.888955 6.245431 6.144750 42 H 11.049359 5.193824 2.567972 4.796051 6.230224 43 H 11.315219 4.804191 3.524033 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.610001 2.252495 0.000000 39 H 8.324495 4.699813 2.461204 0.000000 40 H 6.547610 6.332076 4.958371 4.300149 0.000000 41 H 4.131973 4.784572 4.295095 4.957958 2.484110 42 H 2.488564 7.486900 8.828662 10.682508 8.926462 43 H 3.233020 6.967309 8.513324 10.567563 9.494052 41 42 43 41 H 0.000000 42 H 6.576288 0.000000 43 H 7.116839 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266054 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965878734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000013 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2147 434. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000645 -0.000000293 -0.000000570 2 9 -0.000000188 0.000000272 0.000000510 3 9 -0.000000541 0.000001480 0.000000322 4 8 0.000000384 0.000001019 -0.000000950 5 1 0.000000249 0.000001292 -0.000000630 6 7 -0.000000450 0.000002762 -0.000000087 7 7 -0.000000135 0.000001875 -0.000000825 8 7 0.000000007 0.000002190 -0.000000243 9 7 0.000000261 -0.000000466 -0.000000069 10 7 0.000000318 -0.000003395 0.000000924 11 6 -0.000000181 0.000002605 -0.000000799 12 6 -0.000000562 0.000002345 -0.000000677 13 6 -0.000000076 0.000001610 -0.000000489 14 6 -0.000000322 0.000000114 -0.000000107 15 6 0.000000000 0.000001220 0.000000557 16 6 -0.000000193 0.000000455 -0.000000017 17 6 -0.000000693 0.000000023 0.000000330 18 6 -0.000000638 0.000000920 0.000000871 19 6 -0.000000981 0.000000514 0.000000963 20 6 -0.000001142 0.000000925 0.000000603 21 6 -0.000000000 0.000000599 -0.000000535 22 6 0.000000093 -0.000000084 -0.000000198 23 6 0.000000621 -0.000001036 -0.000000700 24 6 0.000000437 -0.000001037 -0.000000166 25 6 0.000000420 -0.000001555 0.000000002 26 6 0.000000677 -0.000002090 -0.000000135 27 6 0.000000633 -0.000002454 0.000000092 28 6 0.000000357 -0.000002460 0.000000583 29 6 0.000000096 -0.000002052 0.000000649 30 6 0.000000109 -0.000001472 0.000000481 31 6 0.000000403 -0.000003150 0.000000392 32 1 -0.000000150 0.000002604 -0.000000764 33 1 -0.000000700 0.000002340 0.000000137 34 1 0.000000043 0.000000366 -0.000000258 35 1 -0.000000972 -0.000000049 0.000001167 36 1 -0.000000228 0.000000399 0.000000238 37 1 0.000000964 -0.000001193 -0.000000719 38 1 0.000000991 -0.000001978 -0.000000519 39 1 0.000000924 -0.000002821 -0.000000154 40 1 -0.000000145 -0.000002113 0.000000983 41 1 -0.000000078 -0.000001231 0.000000575 42 1 -0.000000377 0.000001524 -0.000000076 43 1 0.000000119 0.000001474 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000072 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 71 DE= 1.36D-11 DEPred=-1.39D-11 R=-9.81D-01 Trust test=-9.81D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00254 0.00314 0.01010 0.01075 Eigenvalues --- 0.01308 0.01576 0.01584 0.01667 0.01805 Eigenvalues --- 0.01872 0.01904 0.01980 0.02034 0.02092 Eigenvalues --- 0.02112 0.02146 0.02151 0.02185 0.02202 Eigenvalues --- 0.02207 0.02225 0.02247 0.02377 0.02445 Eigenvalues --- 0.02504 0.02549 0.02585 0.02598 0.02715 Eigenvalues --- 0.03076 0.03309 0.03587 0.04754 0.05324 Eigenvalues --- 0.05831 0.06304 0.06662 0.07086 0.07436 Eigenvalues --- 0.08435 0.08963 0.09349 0.10203 0.12249 Eigenvalues --- 0.13100 0.15010 0.15758 0.15828 0.15995 Eigenvalues --- 0.16002 0.16003 0.16009 0.16075 0.16290 Eigenvalues --- 0.16537 0.16635 0.17814 0.20774 0.21192 Eigenvalues --- 0.22004 0.22323 0.22842 0.23039 0.23844 Eigenvalues --- 0.23953 0.24315 0.24508 0.24710 0.24992 Eigenvalues --- 0.25429 0.25960 0.26145 0.28195 0.28807 Eigenvalues --- 0.29900 0.29975 0.30725 0.32298 0.32803 Eigenvalues --- 0.33322 0.33737 0.34391 0.34861 0.34958 Eigenvalues --- 0.35057 0.35257 0.35274 0.35397 0.35420 Eigenvalues --- 0.35437 0.35554 0.35648 0.35692 0.35986 Eigenvalues --- 0.36226 0.36454 0.38453 0.40033 0.42050 Eigenvalues --- 0.42518 0.44142 0.45691 0.45919 0.46380 Eigenvalues --- 0.46641 0.47763 0.48228 0.48921 0.50247 Eigenvalues --- 0.50978 0.51765 0.52426 0.53562 0.54402 Eigenvalues --- 0.54770 0.56782 0.58422 0.59205 0.61241 Eigenvalues --- 0.65298 0.67812 1.30294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.65549219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06907866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000023 0.000004 NO Predicted change in Energy=-1.714658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602474 5.320584 7.275786 2 9 0 -1.119150 7.952042 3.828785 3 9 0 3.884862 9.618822 3.853076 4 8 0 3.103383 5.632188 4.900494 5 1 0 3.261707 5.388480 3.966745 6 7 0 5.284401 7.423980 0.958197 7 7 0 4.383091 6.024209 2.473711 8 7 0 4.961327 7.076813 3.091398 9 7 0 2.044152 7.546160 8.476810 10 7 0 -0.357420 9.391259 15.466291 11 6 0 4.599629 6.279314 1.195780 12 6 0 5.489948 7.900228 2.173464 13 6 0 4.931844 7.178734 4.542066 14 6 0 3.527086 6.935595 5.058857 15 6 0 2.413293 8.014041 4.917156 16 6 0 1.054576 7.524852 4.576892 17 6 0 0.110752 8.382451 4.145518 18 6 0 0.345741 9.813706 4.261781 19 6 0 1.634889 10.188166 4.203237 20 6 0 2.660072 9.353691 4.354602 21 6 0 3.056707 7.588225 6.290874 22 6 0 2.273413 6.928339 7.355949 23 6 0 0.972421 5.537707 8.855435 24 6 0 1.307088 6.770672 9.344715 25 6 0 0.949168 7.317501 10.667130 26 6 0 0.335756 6.520321 11.642484 27 6 0 -0.003983 7.049141 12.877419 28 6 0 0.273127 8.393228 13.154187 29 6 0 0.890742 9.198537 12.191437 30 6 0 1.224867 8.659428 10.958108 31 6 0 -0.076154 8.946292 14.435032 32 1 0 4.250964 5.616873 0.416934 33 1 0 5.997897 8.817137 2.434975 34 1 0 0.823170 6.473135 4.691296 35 1 0 -0.477175 10.450442 4.580971 36 1 0 3.682825 8.380609 6.688901 37 1 0 0.394887 4.755524 9.325782 38 1 0 0.127446 5.474642 11.443572 39 1 0 -0.477825 6.429098 13.629935 40 1 0 1.103619 10.238287 12.413218 41 1 0 1.703009 9.273216 10.204105 42 1 0 5.311352 8.158857 4.820307 43 1 0 5.575020 6.403474 4.967587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826984 4.935592 4.195359 0.000000 5 H 3.702353 5.077676 4.277503 0.977930 0.000000 6 N 7.608731 7.037371 3.893117 4.848614 4.157633 7 N 5.593464 5.985601 3.882283 2.771391 1.972512 8 N 5.645825 6.187243 2.863694 2.968455 2.550571 9 N 2.567242 5.636964 5.391016 4.192290 5.145747 10 N 9.353927 11.750877 12.365901 11.736432 12.702750 11 C 6.846063 6.514228 4.327173 4.047522 3.203416 12 C 6.913806 6.813439 2.889803 4.275089 3.806546 13 C 4.691551 6.141767 2.743156 2.421476 2.515027 14 C 3.350696 4.912611 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918332 16 C 3.527467 2.338213 3.594319 2.807936 3.131739 17 C 4.625889 1.340981 3.982215 4.133978 4.350211 18 C 5.554435 2.408149 3.567967 5.049518 5.307780 19 C 5.756298 3.567239 2.347156 4.837311 5.073406 20 C 5.090952 4.064925 1.349790 3.787362 4.029305 21 C 2.868282 4.861279 3.279028 2.400295 3.206631 22 C 1.743979 4.999834 4.701658 2.897951 3.851571 23 C 1.714468 5.955745 7.082472 4.493494 5.400221 24 C 2.543713 6.140664 6.701863 4.926857 5.886727 25 C 3.989449 7.172416 7.768250 6.382399 7.346028 26 C 4.702340 8.075920 9.103392 7.341865 8.292119 27 C 6.078397 9.161693 10.157025 8.677259 9.634451 28 C 6.764903 9.439079 10.052730 9.151893 10.117767 29 C 6.301485 8.690648 8.869592 8.412638 9.369289 30 C 4.984973 7.538041 7.647057 7.027637 7.982917 31 C 8.198681 10.703684 11.319000 10.583013 11.549216 32 H 7.358406 6.777305 5.287409 4.628119 3.692147 33 H 7.414788 7.303661 2.668076 4.959929 4.646370 34 H 2.935180 2.589151 4.468994 2.439329 2.765485 35 H 6.156494 2.686991 4.499865 6.011494 6.322972 36 H 3.746471 5.605613 3.100951 3.329860 4.066978 37 H 2.445412 6.536590 8.110616 5.261907 6.110529 38 H 4.423785 8.104104 9.429105 7.189776 8.107647 39 H 6.777289 9.939477 11.171138 9.469068 10.413655 40 H 7.129226 9.157516 9.021922 9.036383 9.976015 41 H 4.920210 7.096111 6.724247 6.583800 7.511683 42 H 5.276452 6.509780 2.258740 3.356428 3.550296 43 H 4.720334 6.964686 3.799635 2.590053 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619983 6.142709 0.000000 10 N 15.690287 14.234345 13.666884 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192430 14.598429 13 C 3.609509 2.431492 1.454543 4.894484 12.337352 14 C 4.487994 2.871646 2.438829 3.775485 11.376921 15 C 4.925930 3.716175 3.271738 3.609199 10.993536 16 C 5.567454 4.213586 4.203586 4.023565 11.138052 17 C 6.151774 5.158403 5.132635 4.816380 11.375270 18 C 6.404281 5.818734 5.492178 5.078665 11.234497 19 C 5.611591 5.280380 4.688486 5.040945 11.465633 20 C 4.706002 4.194281 3.475002 4.543031 11.514178 21 C 5.781612 4.333148 3.758427 2.409430 9.954670 22 C 7.088226 5.394853 5.043147 1.300228 8.874959 23 C 9.193343 7.252293 7.176653 2.307781 7.766708 24 C 9.304811 7.565031 7.249218 1.377644 6.863800 25 C 10.633389 8.977558 8.575959 2.459426 5.388839 26 C 11.809305 10.034613 9.737899 3.740649 4.831591 27 C 13.045128 11.337286 10.973664 4.879267 3.508944 28 C 13.220986 11.686600 11.179083 5.072663 2.596050 29 C 12.191759 10.803104 10.192257 4.226010 3.509945 30 C 10.862981 9.428878 8.851606 2.840322 4.833521 31 C 14.583486 13.095673 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576350 16.185374 33 H 2.151938 3.226383 2.129342 7.331525 14.509820 34 H 5.894295 4.218086 4.477549 4.119745 11.225407 35 H 7.448471 6.903207 6.570960 5.474441 10.937385 36 H 6.026703 4.879633 4.034413 2.564795 9.715326 37 H 10.052088 8.029085 8.068972 3.350892 7.730579 38 H 11.846399 9.943386 9.782237 4.094707 5.635357 39 H 13.955858 12.175950 11.877065 5.844903 3.487276 40 H 12.514662 11.283048 10.572283 4.860808 3.489032 41 H 10.086271 8.803288 8.125973 2.466303 5.652424 42 H 3.931496 3.305284 2.069411 4.941660 12.123975 43 H 4.147420 2.789974 2.085687 5.107583 12.423505 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620613 1.516422 0.000000 15 C 4.651665 4.123906 2.679837 1.556811 0.000000 16 C 5.054769 5.058645 3.892841 2.587048 1.483643 17 C 5.768375 5.749546 4.984888 3.820853 2.456185 18 C 6.323595 5.872421 5.296599 4.363462 2.818347 19 C 5.754442 4.920987 4.476762 3.858978 2.417108 20 C 4.815790 3.857216 3.150639 2.663621 1.473780 21 C 5.482139 4.792815 2.596565 1.471410 1.575565 22 C 6.616661 6.176473 3.879161 2.616941 2.673206 23 C 8.507464 8.404659 6.080720 4.784810 4.870153 24 C 8.802693 8.378488 6.030821 4.829510 4.730004 25 C 10.203440 9.648867 7.307351 6.184193 5.974198 26 C 11.285936 10.868863 8.483718 7.328110 7.195652 27 C 12.579610 12.061604 9.687997 8.579700 8.374966 28 C 12.891500 12.166945 9.866472 8.845751 8.518966 29 C 11.965876 11.099464 8.883861 7.933783 7.525713 30 C 10.599859 9.794757 7.556436 6.563000 6.190475 31 C 14.291730 13.506362 11.228316 10.243969 9.882126 32 H 1.080276 3.135951 4.463152 4.879598 5.419912 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149548 5.491346 4.171491 2.767694 2.225735 35 H 7.391331 6.921433 6.321635 5.349451 3.795244 36 H 5.952340 4.887293 2.759248 2.183887 2.210241 37 H 9.278940 9.327618 7.024234 5.724511 5.841907 38 H 11.210047 10.980655 8.580032 7.379465 7.366665 39 H 13.431723 13.001125 10.602633 9.474134 9.315746 40 H 12.398648 11.382397 9.272065 8.418289 7.928017 41 H 9.924908 8.984275 6.846234 5.938460 5.481046 42 H 4.144445 2.665439 1.087237 2.176438 2.903290 43 H 3.897863 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052076 3.624844 2.650159 22 C 3.092661 4.135023 4.649208 4.579714 3.878135 23 C 4.718202 5.569413 6.307024 6.611247 6.137378 24 C 4.833703 5.573213 6.001705 6.182355 5.779601 25 C 6.094679 6.660968 6.900990 7.105832 6.849911 26 C 7.172753 7.728044 8.082157 8.395430 8.157430 27 C 8.381265 8.833855 9.055073 9.369142 9.222069 28 C 8.656485 9.010139 9.005438 9.230152 9.168026 29 C 7.798036 8.124728 7.972133 8.083592 8.035583 30 C 6.483531 6.908643 6.851716 6.937827 6.793240 31 C 10.024070 10.306647 10.218877 10.447945 10.453133 32 H 5.582341 6.220299 6.902682 6.486652 5.656852 33 H 5.540238 6.146006 6.023059 4.903296 3.887665 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385032 4.368158 3.693214 2.727979 37 H 5.536815 6.330124 7.157633 7.569126 7.140506 38 H 7.225941 7.856031 8.393643 8.769957 8.468454 39 H 9.246973 9.701349 9.994805 10.366136 10.219170 40 H 8.292957 8.531399 8.197595 8.227305 8.255080 41 H 5.928134 6.327340 6.119275 6.070601 5.927827 42 H 4.310609 5.248959 5.263816 4.244437 2.945131 43 H 4.673815 5.869444 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309965 7.333525 9.053365 9.471163 10.902317 33 H 5.002878 6.454094 8.788196 8.598617 9.772766 34 H 2.964922 3.067702 4.270522 4.687965 6.036508 35 H 4.858434 5.260366 6.671382 6.278340 6.992218 36 H 1.085505 2.130841 4.485783 3.910162 4.942609 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068890 4.654642 3.406432 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751656 4.144000 6.479121 6.199311 7.343152 43 H 3.081659 4.108573 6.086776 6.124486 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923006 13.244609 13.629709 12.757678 11.381158 33 H 11.050495 12.173456 12.159531 11.018941 9.769876 34 H 6.968416 8.247944 8.695392 7.980257 6.649374 35 H 8.122295 8.979077 8.848453 7.833113 6.839046 36 H 6.261113 7.325511 7.309317 6.224358 4.934108 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601364 9.716034 9.741263 8.657730 7.390706 43 H 8.486330 9.700908 9.954376 9.052008 7.739476 31 32 33 34 35 31 C 0.000000 32 H 15.043805 0.000000 33 H 13.450359 4.167248 0.000000 34 H 10.092854 5.545550 6.112539 0.000000 35 H 9.976262 7.940900 7.014239 4.185934 0.000000 36 H 8.628585 6.877397 4.862716 3.975740 5.102272 37 H 6.624866 9.745708 9.765943 4.961056 7.463633 38 H 4.587227 11.773290 11.260075 6.861068 8.498202 39 H 2.673160 14.057188 13.151609 9.032928 9.902270 40 H 2.673733 13.235334 11.204417 8.595528 7.992997 41 H 4.601418 10.754053 8.888952 6.245450 6.144811 42 H 11.049354 5.193823 2.567973 4.796048 6.230223 43 H 11.315221 4.804197 3.524020 4.760385 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610011 2.252485 0.000000 39 H 8.324503 4.699809 2.461204 0.000000 40 H 6.547600 6.332080 4.958371 4.300149 0.000000 41 H 4.131958 4.784577 4.295095 4.957958 2.484111 42 H 2.488558 7.486895 8.828676 10.682517 8.926441 43 H 3.233015 6.967308 8.513352 10.567585 9.494031 41 42 43 41 H 0.000000 42 H 6.576262 0.000000 43 H 7.116812 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266054 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964100468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000039 -0.000029 0.000018 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3119 510. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000628 -0.000000216 -0.000000749 2 9 -0.000000506 0.000000145 0.000000354 3 9 -0.000000963 0.000001399 0.000000652 4 8 0.000000267 0.000000912 -0.000000542 5 1 0.000000311 0.000001197 -0.000000990 6 7 -0.000000638 0.000002762 -0.000000492 7 7 0.000000199 0.000002162 -0.000000709 8 7 -0.000000399 0.000001859 -0.000000542 9 7 0.000000102 -0.000000589 0.000000068 10 7 0.000000336 -0.000003449 0.000000809 11 6 -0.000000325 0.000002221 -0.000000569 12 6 -0.000000434 0.000002430 0.000000223 13 6 -0.000000166 0.000001439 -0.000000370 14 6 0.000000151 0.000001313 -0.000000509 15 6 -0.000000348 0.000000503 -0.000000061 16 6 -0.000000204 0.000000504 0.000000144 17 6 -0.000000327 0.000000515 0.000000532 18 6 -0.000000893 0.000000175 0.000000921 19 6 -0.000000829 0.000000795 0.000000909 20 6 -0.000000455 0.000000990 0.000000387 21 6 -0.000000080 0.000000340 0.000000024 22 6 0.000000261 -0.000000152 -0.000000267 23 6 0.000000672 -0.000000852 -0.000000507 24 6 0.000000462 -0.000001037 -0.000000169 25 6 0.000000424 -0.000001557 0.000000040 26 6 0.000000741 -0.000001966 -0.000000152 27 6 0.000000818 -0.000002393 0.000000038 28 6 0.000000367 -0.000002536 0.000000478 29 6 -0.000000038 -0.000002118 0.000000700 30 6 0.000000056 -0.000001548 0.000000441 31 6 0.000000412 -0.000003050 0.000000506 32 1 -0.000000077 0.000002668 -0.000000915 33 1 -0.000000741 0.000002505 -0.000000017 34 1 0.000000080 0.000000427 -0.000000245 35 1 -0.000000948 0.000000179 0.000001212 36 1 -0.000000233 0.000000487 0.000000078 37 1 0.000000918 -0.000001255 -0.000000768 38 1 0.000001009 -0.000002051 -0.000000480 39 1 0.000000974 -0.000002911 -0.000000130 40 1 -0.000000200 -0.000002037 0.000000919 41 1 -0.000000179 -0.000001157 0.000000580 42 1 -0.000000334 0.000001430 -0.000000120 43 1 0.000000130 0.000001519 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003449 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000088 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 72 DE= 5.91D-12 DEPred=-1.71D-11 R=-3.45D-01 Trust test=-3.45D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00214 0.00323 0.01052 0.01127 Eigenvalues --- 0.01314 0.01582 0.01607 0.01658 0.01805 Eigenvalues --- 0.01871 0.01907 0.01980 0.02032 0.02093 Eigenvalues --- 0.02112 0.02144 0.02150 0.02182 0.02202 Eigenvalues --- 0.02207 0.02227 0.02247 0.02394 0.02447 Eigenvalues --- 0.02504 0.02550 0.02593 0.02615 0.02790 Eigenvalues --- 0.03187 0.03329 0.03661 0.04671 0.05382 Eigenvalues --- 0.05833 0.06314 0.06668 0.07072 0.07533 Eigenvalues --- 0.08449 0.09086 0.09588 0.10493 0.12392 Eigenvalues --- 0.13085 0.15069 0.15807 0.15868 0.15996 Eigenvalues --- 0.16000 0.16004 0.16011 0.16100 0.16301 Eigenvalues --- 0.16567 0.16969 0.17795 0.20937 0.21413 Eigenvalues --- 0.22013 0.22322 0.22881 0.23057 0.23872 Eigenvalues --- 0.23954 0.24360 0.24669 0.24715 0.24997 Eigenvalues --- 0.25433 0.26031 0.26579 0.28370 0.28916 Eigenvalues --- 0.29922 0.30338 0.31369 0.32463 0.32963 Eigenvalues --- 0.33340 0.33941 0.34439 0.34835 0.34975 Eigenvalues --- 0.35049 0.35254 0.35287 0.35402 0.35437 Eigenvalues --- 0.35450 0.35567 0.35643 0.35707 0.35987 Eigenvalues --- 0.36229 0.36459 0.38688 0.40696 0.42185 Eigenvalues --- 0.42530 0.44424 0.45703 0.45993 0.46426 Eigenvalues --- 0.46670 0.47769 0.48505 0.49885 0.50294 Eigenvalues --- 0.51593 0.52124 0.52405 0.53839 0.54651 Eigenvalues --- 0.54930 0.56841 0.58524 0.59762 0.61437 Eigenvalues --- 0.65564 0.68213 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.95073288D-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: 0.30996 0.69004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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-0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.058846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602471 5.320585 7.275783 2 9 0 -1.119147 7.952064 3.828790 3 9 0 3.884874 9.618821 3.853083 4 8 0 3.103379 5.632188 4.900494 5 1 0 3.261702 5.388478 3.966745 6 7 0 5.284393 7.423974 0.958196 7 7 0 4.383089 6.024201 2.473711 8 7 0 4.961325 7.076805 3.091397 9 7 0 2.044154 7.546159 8.476810 10 7 0 -0.357429 9.391258 15.466287 11 6 0 4.599624 6.279307 1.195779 12 6 0 5.489942 7.900222 2.173462 13 6 0 4.931845 7.178726 4.542065 14 6 0 3.527087 6.935593 5.058857 15 6 0 2.413298 8.014042 4.917155 16 6 0 1.054579 7.524860 4.576892 17 6 0 0.110758 8.382466 4.145523 18 6 0 0.345755 9.813718 4.261793 19 6 0 1.634903 10.188174 4.203247 20 6 0 2.660082 9.353694 4.354607 21 6 0 3.056711 7.588223 6.290875 22 6 0 2.273414 6.928338 7.355949 23 6 0 0.972416 5.537708 8.855431 24 6 0 1.307087 6.770672 9.344713 25 6 0 0.949167 7.317500 10.667128 26 6 0 0.335785 6.520311 11.642494 27 6 0 -0.003955 7.049130 12.877428 28 6 0 0.273123 8.393227 13.154184 29 6 0 0.890707 9.198545 12.191423 30 6 0 1.224835 8.659436 10.958094 31 6 0 -0.076161 8.946291 14.435029 32 1 0 4.250958 5.616866 0.416933 33 1 0 5.997889 8.817133 2.434972 34 1 0 0.823169 6.473143 4.691291 35 1 0 -0.477157 10.450458 4.580989 36 1 0 3.682829 8.380606 6.688902 37 1 0 0.394878 4.755528 9.325776 38 1 0 0.127503 5.474624 11.443590 39 1 0 -0.477773 6.429081 13.629953 40 1 0 1.103560 10.238302 12.413194 41 1 0 1.702954 9.273232 10.204083 42 1 0 5.311360 8.158846 4.820306 43 1 0 5.575019 6.403462 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949711 5.274362 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702350 5.077681 4.277506 0.977930 0.000000 6 N 7.608725 7.037365 3.893119 4.848611 4.157630 7 N 5.593461 5.985607 3.882291 2.771391 1.972511 8 N 5.645822 6.187243 2.863697 2.968453 2.550569 9 N 2.567242 5.636959 5.391013 4.192288 5.145746 10 N 9.353926 11.750864 12.365897 11.736430 12.702748 11 C 6.846059 6.514231 4.327180 4.047520 3.203414 12 C 6.913800 6.813432 2.889801 4.275086 3.806543 13 C 4.691549 6.141769 2.743157 2.421475 2.515026 14 C 3.350696 4.912613 2.963378 1.379664 1.912251 15 C 3.670869 3.696829 2.423447 2.479863 2.918331 16 C 3.527468 2.338213 3.594320 2.807937 3.131741 17 C 4.625889 1.340982 3.982216 4.133980 4.350215 18 C 5.554432 2.408149 3.567968 5.049518 5.307782 19 C 5.756297 3.567239 2.347157 4.837312 5.073410 20 C 5.090951 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861278 3.279026 2.400294 3.206631 22 C 1.743978 4.999833 4.701656 2.897949 3.851569 23 C 1.714468 5.955743 7.082470 4.493491 5.400218 24 C 2.543713 6.140660 6.701860 4.926855 5.886724 25 C 3.989449 7.172409 7.768247 6.382397 7.346025 26 C 4.702340 8.075934 9.103390 7.341860 8.292114 27 C 6.078397 9.161702 10.157022 8.677254 9.634447 28 C 6.764902 9.439068 10.052726 9.151890 10.117765 29 C 6.301484 8.690619 8.869587 8.412638 9.369288 30 C 4.984972 7.538010 7.647052 7.027637 7.982917 31 C 8.198680 10.703672 11.318996 10.583011 11.549214 32 H 7.358403 6.777311 5.287418 4.628119 3.692147 33 H 7.414783 7.303648 2.668066 4.959926 4.646366 34 H 2.935183 2.589151 4.468995 2.439330 2.765486 35 H 6.156490 2.686992 4.499865 6.011494 6.322975 36 H 3.746472 5.605610 3.100946 3.329860 4.066979 37 H 2.445413 6.536587 8.110614 5.261904 6.110526 38 H 4.423786 8.104136 9.429104 7.189769 8.107641 39 H 6.777289 9.939498 11.171137 9.469063 10.413651 40 H 7.129225 9.157472 9.021916 9.036384 9.976015 41 H 4.920209 7.096062 6.724240 6.583802 7.511684 42 H 5.276453 6.509783 2.258740 3.356428 3.550296 43 H 4.720333 6.964688 3.799636 2.590052 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619983 6.142708 0.000000 10 N 15.690285 14.234346 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192427 14.598428 13 C 3.609509 2.431491 1.454543 4.894485 12.337355 14 C 4.487990 2.871647 2.438828 3.775485 11.376921 15 C 4.925923 3.716176 3.271735 3.609200 10.993535 16 C 5.567447 4.213589 4.203584 4.023565 11.138048 17 C 6.151769 5.158409 5.132635 4.816375 11.375260 18 C 6.404278 5.818741 5.492178 5.078656 11.234483 19 C 5.611589 5.280387 4.688487 5.040939 11.465624 20 C 4.705999 4.194287 3.475002 4.543028 11.514174 21 C 5.781610 4.333150 3.758426 2.409430 9.954670 22 C 7.088222 5.394853 5.043145 1.300228 8.874959 23 C 9.193338 7.252290 7.176650 2.307781 7.766707 24 C 9.304807 7.565030 7.249217 1.377644 6.863800 25 C 10.633386 8.977557 8.575958 2.459426 5.388838 26 C 11.809299 10.034609 9.737894 3.740648 4.831591 27 C 13.045123 11.337283 10.973659 4.879266 3.508944 28 C 13.220984 11.686600 11.179083 5.072663 2.596050 29 C 12.191758 10.803107 10.192262 4.226011 3.509945 30 C 10.862980 9.428881 8.851611 2.840324 4.833521 31 C 14.583484 13.095673 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576349 16.185373 33 H 2.151938 3.226384 2.129343 7.331521 14.509819 34 H 5.894285 4.218085 4.477545 4.119747 11.225405 35 H 7.448469 6.903214 6.570960 5.474430 10.937365 36 H 6.026702 4.879635 4.034413 2.564795 9.715328 37 H 10.052082 8.029082 8.068969 3.350892 7.730577 38 H 11.846391 9.943379 9.782227 4.094703 5.635358 39 H 13.955851 12.175945 11.877058 5.844900 3.487277 40 H 12.514663 11.283053 10.572291 4.860810 3.489032 41 H 10.086272 8.803294 8.125982 2.466307 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123981 43 H 4.147421 2.789971 2.085687 5.107586 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620609 1.516421 0.000000 15 C 4.651663 4.123899 2.679837 1.556810 0.000000 16 C 5.054767 5.058637 3.892842 2.587049 1.483643 17 C 5.768378 5.749539 4.984889 3.820853 2.456185 18 C 6.323599 5.872415 5.296600 4.363461 2.818345 19 C 5.754448 4.920982 4.476763 3.858977 2.417108 20 C 4.815793 3.857211 3.150640 2.663621 1.473781 21 C 5.482139 4.792812 2.596566 1.471410 1.575566 22 C 6.616659 6.176469 3.879161 2.616941 2.673207 23 C 8.507460 8.404655 6.080719 4.784810 4.870153 24 C 8.802691 8.378484 6.030821 4.829509 4.730004 25 C 10.203438 9.648863 7.307352 6.184192 5.974198 26 C 11.285932 10.868857 8.483712 7.328106 7.195657 27 C 12.579607 12.061598 9.687993 8.579698 8.374970 28 C 12.891498 12.166943 9.866474 8.845751 8.518966 29 C 11.965876 11.099466 8.883870 7.933785 7.525709 30 C 10.599859 9.794759 7.556445 6.563002 6.190470 31 C 14.291729 13.506361 11.228319 10.243969 9.882126 32 H 1.080276 3.135951 4.463152 4.879599 5.419912 33 H 3.151397 1.080335 2.874138 4.065689 4.433450 34 H 5.149543 5.491337 4.171491 2.767695 2.225735 35 H 7.391336 6.921427 6.321634 5.349449 3.795242 36 H 5.952341 4.887291 2.759251 2.183887 2.210240 37 H 9.278936 9.327613 7.024233 5.724510 5.841907 38 H 11.210041 10.980644 8.580019 7.379460 7.366672 39 H 13.431719 13.001117 10.602624 9.474130 9.315752 40 H 12.398649 11.382402 9.272079 8.418292 7.928010 41 H 9.924909 8.984281 6.846250 5.938465 5.481036 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897861 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650158 22 C 3.092661 4.135021 4.649203 4.579711 3.878133 23 C 4.718202 5.569411 6.307018 6.611244 6.137376 24 C 4.833703 5.573209 6.001697 6.182351 5.779599 25 C 6.094677 6.660962 6.900980 7.105826 6.849908 26 C 7.172762 7.728054 8.082164 8.395435 8.157433 27 C 8.381272 8.833862 9.055077 9.369145 9.222071 28 C 8.656482 9.010130 9.005426 9.230144 9.168022 29 C 7.798023 8.124704 7.972104 8.083573 8.035574 30 C 6.483517 6.908618 6.851686 6.937807 6.793230 31 C 10.024067 10.306637 10.218863 10.447937 10.453130 32 H 5.582342 6.220304 6.902690 6.486661 5.656858 33 H 5.540226 6.145993 6.023046 4.903284 3.887653 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385028 4.368150 3.693208 2.727974 37 H 5.536814 6.330120 7.157627 7.569122 7.140504 38 H 7.225959 7.856055 8.393663 8.769970 8.468461 39 H 9.246986 9.701365 9.994818 10.366145 10.219175 40 H 8.292937 8.531364 8.197553 8.227277 8.255067 41 H 5.928109 6.327298 6.119226 6.070567 5.927811 42 H 4.310612 5.248961 5.263818 4.244439 2.945133 43 H 4.673816 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282924 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953508 3.764531 2.421822 30 C 5.127007 4.131788 3.772279 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309966 7.333524 9.053361 9.471161 10.902316 33 H 5.002873 6.454090 8.788191 8.598613 9.772763 34 H 2.964925 3.067704 4.270524 4.687967 6.036509 35 H 4.858428 5.260359 6.671375 6.278330 6.992204 36 H 1.085505 2.130842 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292697 4.840148 2.723312 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951296 6.156310 5.896648 4.634809 3.406415 41 H 4.470471 3.733071 4.038154 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199313 7.343155 43 H 3.081661 4.108574 6.086775 6.124487 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244607 13.629707 12.757677 11.381157 33 H 11.050488 12.173449 12.159529 11.018944 9.769878 34 H 6.968427 8.247953 8.695391 7.980247 6.649363 35 H 8.122302 8.979079 8.848435 7.833074 6.839007 36 H 6.261109 7.325508 7.309319 6.224365 4.934115 37 H 2.912925 4.246636 5.282460 5.310196 4.312051 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601360 9.716032 9.741268 8.657743 7.390719 43 H 8.486321 9.700901 9.954380 9.052023 7.739492 31 32 33 34 35 31 C 0.000000 32 H 15.043804 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092853 5.545547 6.112528 0.000000 35 H 9.976243 7.940910 7.014226 4.185935 0.000000 36 H 8.628586 6.877399 4.862713 3.975741 5.102262 37 H 6.624865 9.745704 9.765938 4.961057 7.463624 38 H 4.587227 11.773287 11.260062 6.861088 8.498226 39 H 2.673161 14.057186 13.151600 9.032943 9.902284 40 H 2.673733 13.235334 11.204423 8.595512 7.992942 41 H 4.601418 10.754052 8.888958 6.245430 6.144749 42 H 11.049360 5.193824 2.567972 4.796050 6.230224 43 H 11.315226 4.804195 3.524025 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610003 2.252493 0.000000 39 H 8.324497 4.699812 2.461204 0.000000 40 H 6.547610 6.332076 4.958371 4.300149 0.000000 41 H 4.131971 4.784573 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828665 10.682511 8.926459 43 H 3.233019 6.967308 8.513332 10.567572 9.494054 41 42 43 41 H 0.000000 42 H 6.576284 0.000000 43 H 7.116838 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968050191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2359 409. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1767 1270. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000603 -0.000000241 -0.000000615 2 9 -0.000000299 0.000000240 0.000000447 3 9 -0.000000635 0.000001453 0.000000437 4 8 0.000000338 0.000000996 -0.000000783 5 1 0.000000276 0.000001294 -0.000000750 6 7 -0.000000541 0.000002767 -0.000000242 7 7 0.000000003 0.000001921 -0.000000781 8 7 -0.000000129 0.000002123 -0.000000346 9 7 0.000000217 -0.000000492 -0.000000035 10 7 0.000000332 -0.000003398 0.000000901 11 6 -0.000000193 0.000002560 -0.000000751 12 6 -0.000000494 0.000002311 -0.000000445 13 6 -0.000000124 0.000001550 -0.000000451 14 6 -0.000000132 0.000000452 -0.000000241 15 6 -0.000000152 0.000000991 0.000000340 16 6 -0.000000178 0.000000463 0.000000056 17 6 -0.000000550 0.000000167 0.000000431 18 6 -0.000000774 0.000000699 0.000000872 19 6 -0.000000897 0.000000595 0.000000968 20 6 -0.000000930 0.000000900 0.000000520 21 6 -0.000000083 0.000000549 -0.000000358 22 6 0.000000186 -0.000000134 -0.000000199 23 6 0.000000642 -0.000001032 -0.000000602 24 6 0.000000418 -0.000001034 -0.000000176 25 6 0.000000407 -0.000001566 0.000000000 26 6 0.000000652 -0.000002080 -0.000000099 27 6 0.000000672 -0.000002482 0.000000042 28 6 0.000000369 -0.000002447 0.000000562 29 6 0.000000084 -0.000002075 0.000000649 30 6 0.000000130 -0.000001427 0.000000494 31 6 0.000000397 -0.000003142 0.000000409 32 1 -0.000000128 0.000002635 -0.000000790 33 1 -0.000000700 0.000002369 0.000000085 34 1 0.000000063 0.000000410 -0.000000241 35 1 -0.000000969 0.000000036 0.000001165 36 1 -0.000000224 0.000000413 0.000000167 37 1 0.000000955 -0.000001208 -0.000000737 38 1 0.000000971 -0.000001980 -0.000000513 39 1 0.000000922 -0.000002853 -0.000000158 40 1 -0.000000138 -0.000002091 0.000000962 41 1 -0.000000101 -0.000001219 0.000000596 42 1 -0.000000367 0.000001495 -0.000000097 43 1 0.000000104 0.000001514 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000046 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 73 DE= -4.82D-11 DEPred=-5.06D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.00253 0.00304 0.00986 0.01069 Eigenvalues --- 0.01316 0.01567 0.01588 0.01662 0.01805 Eigenvalues --- 0.01874 0.01905 0.01981 0.02031 0.02093 Eigenvalues --- 0.02113 0.02146 0.02151 0.02185 0.02203 Eigenvalues --- 0.02208 0.02225 0.02251 0.02377 0.02445 Eigenvalues --- 0.02504 0.02549 0.02585 0.02608 0.02708 Eigenvalues --- 0.03036 0.03324 0.03577 0.04758 0.05320 Eigenvalues --- 0.05840 0.06327 0.06662 0.07083 0.07407 Eigenvalues --- 0.08402 0.08997 0.09481 0.10138 0.12147 Eigenvalues --- 0.13106 0.14981 0.15718 0.15820 0.15995 Eigenvalues --- 0.16000 0.16004 0.16012 0.16102 0.16301 Eigenvalues --- 0.16587 0.16628 0.17827 0.20700 0.21146 Eigenvalues --- 0.22001 0.22317 0.22810 0.23081 0.23812 Eigenvalues --- 0.23958 0.24295 0.24491 0.24716 0.24994 Eigenvalues --- 0.25454 0.26035 0.26194 0.28077 0.28746 Eigenvalues --- 0.29370 0.29915 0.30750 0.32268 0.32684 Eigenvalues --- 0.33336 0.33744 0.34427 0.34855 0.34952 Eigenvalues --- 0.35059 0.35257 0.35283 0.35394 0.35417 Eigenvalues --- 0.35437 0.35554 0.35639 0.35707 0.35985 Eigenvalues --- 0.36230 0.36407 0.38672 0.40510 0.42139 Eigenvalues --- 0.42520 0.43980 0.45627 0.45829 0.46482 Eigenvalues --- 0.46661 0.47783 0.48250 0.49123 0.50324 Eigenvalues --- 0.51033 0.51961 0.52432 0.53565 0.54578 Eigenvalues --- 0.54861 0.56788 0.58592 0.60072 0.62241 Eigenvalues --- 0.66056 0.67679 1.30537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.09648200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80733 0.19267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 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-0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000004 0.000004 YES Predicted change in Energy=-3.176522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602475 5.320583 7.275785 2 9 0 -1.119147 7.952061 3.828794 3 9 0 3.884872 9.618820 3.853081 4 8 0 3.103381 5.632187 4.900493 5 1 0 3.261702 5.388479 3.966744 6 7 0 5.284393 7.423976 0.958195 7 7 0 4.383085 6.024205 2.473709 8 7 0 4.961325 7.076806 3.091395 9 7 0 2.044155 7.546159 8.476810 10 7 0 -0.357434 9.391260 15.466284 11 6 0 4.599620 6.279311 1.195777 12 6 0 5.489945 7.900222 2.173461 13 6 0 4.931846 7.178727 4.542064 14 6 0 3.527088 6.935593 5.058857 15 6 0 2.413299 8.014042 4.917157 16 6 0 1.054579 7.524859 4.576895 17 6 0 0.110757 8.382464 4.145526 18 6 0 0.345753 9.813716 4.261794 19 6 0 1.634901 10.188172 4.203247 20 6 0 2.660081 9.353693 4.354607 21 6 0 3.056712 7.588222 6.290875 22 6 0 2.273416 6.928337 7.355949 23 6 0 0.972420 5.537706 8.855433 24 6 0 1.307090 6.770671 9.344714 25 6 0 0.949168 7.317500 10.667129 26 6 0 0.335780 6.520312 11.642492 27 6 0 -0.003961 7.049133 12.877426 28 6 0 0.273121 8.393228 13.154183 29 6 0 0.890711 9.198544 12.191424 30 6 0 1.224840 8.659435 10.958096 31 6 0 -0.076165 8.946293 14.435027 32 1 0 4.250952 5.616872 0.416931 33 1 0 5.997896 8.817131 2.434972 34 1 0 0.823170 6.473142 4.691296 35 1 0 -0.477159 10.450456 4.580990 36 1 0 3.682831 8.380605 6.688902 37 1 0 0.394882 4.755526 9.325778 38 1 0 0.127495 5.474627 11.443588 39 1 0 -0.477784 6.429085 13.629949 40 1 0 1.103567 10.238300 12.413197 41 1 0 1.702964 9.273229 10.204086 42 1 0 5.311359 8.158848 4.820305 43 1 0 5.575020 6.403464 4.967583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826982 4.935595 4.195360 0.000000 5 H 3.702350 5.077679 4.277504 0.977930 0.000000 6 N 7.608727 7.037368 3.893118 4.848612 4.157630 7 N 5.593461 5.985603 3.882286 2.771390 1.972511 8 N 5.645822 6.187243 2.863695 2.968454 2.550569 9 N 2.567242 5.636958 5.391015 4.192289 5.145746 10 N 9.353926 11.750858 12.365898 11.736430 12.702749 11 C 6.846059 6.514228 4.327175 4.047521 3.203414 12 C 6.913802 6.813436 2.889802 4.275088 3.806544 13 C 4.691550 6.141768 2.743156 2.421475 2.515027 14 C 3.350696 4.912613 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479863 2.918330 16 C 3.527468 2.338214 3.594320 2.807937 3.131740 17 C 4.625889 1.340982 3.982216 4.133980 4.350213 18 C 5.554433 2.408149 3.567968 5.049518 5.307781 19 C 5.756297 3.567239 2.347157 4.837311 5.073407 20 C 5.090951 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279027 2.400294 3.206630 22 C 1.743978 4.999832 4.701657 2.897949 3.851569 23 C 1.714468 5.955742 7.082471 4.493492 5.400219 24 C 2.543713 6.140658 6.701862 4.926856 5.886725 25 C 3.989449 7.172406 7.768248 6.382398 7.346026 26 C 4.702340 8.075927 9.103391 7.341861 8.292116 27 C 6.078397 9.161695 10.157023 8.677256 9.634448 28 C 6.764902 9.439063 10.052727 9.151891 10.117765 29 C 6.301484 8.690617 8.869589 8.412638 9.369288 30 C 4.984973 7.538010 7.647054 7.027638 7.982917 31 C 8.198680 10.703667 11.318997 10.583012 11.549214 32 H 7.358403 6.777306 5.287412 4.628119 3.692147 33 H 7.414785 7.303656 2.668072 4.959928 4.646368 34 H 2.935182 2.589151 4.468995 2.439330 2.765485 35 H 6.156492 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605610 3.100948 3.329860 4.066978 37 H 2.445413 6.536586 8.110615 5.261905 6.110527 38 H 4.423785 8.104127 9.429105 7.189771 8.107643 39 H 6.777289 9.939488 11.171138 9.469064 10.413652 40 H 7.129225 9.157473 9.021918 9.036384 9.976015 41 H 4.920209 7.096066 6.724242 6.583802 7.511684 42 H 5.276452 6.509782 2.258740 3.356428 3.550296 43 H 4.720333 6.964688 3.799636 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619982 6.142708 0.000000 10 N 15.690286 14.234345 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192429 14.598430 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487991 2.871645 2.438828 3.775485 11.376922 15 C 4.925925 3.716174 3.271736 3.609199 10.993533 16 C 5.567449 4.213586 4.203585 4.023563 11.138044 17 C 6.151771 5.158405 5.132635 4.816374 11.375255 18 C 6.404279 5.818737 5.492178 5.078656 11.234479 19 C 5.611589 5.280382 4.688486 5.040939 11.465621 20 C 4.705999 4.194283 3.475002 4.543029 11.514173 21 C 5.781610 4.333148 3.758426 2.409430 9.954670 22 C 7.088223 5.394852 5.043146 1.300228 8.874958 23 C 9.193340 7.252290 7.176651 2.307781 7.766707 24 C 9.304808 7.565029 7.249217 1.377644 6.863799 25 C 10.633387 8.977557 8.575959 2.459426 5.388838 26 C 11.809301 10.034609 9.737895 3.740648 4.831591 27 C 13.045124 11.337283 10.973661 4.879266 3.508944 28 C 13.220984 11.686599 11.179084 5.072663 2.596050 29 C 12.191759 10.803106 10.192262 4.226011 3.509945 30 C 10.862981 9.428879 8.851611 2.840324 4.833520 31 C 14.583485 13.095672 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576348 16.185371 33 H 2.151938 3.226384 2.129343 7.331525 14.509822 34 H 5.894289 4.218084 4.477547 4.119744 11.225400 35 H 7.448470 6.903210 6.570960 5.474431 10.937361 36 H 6.026702 4.879634 4.034413 2.564796 9.715328 37 H 10.052084 8.029082 8.068970 3.350892 7.730577 38 H 11.846393 9.943380 9.782229 4.094704 5.635358 39 H 13.955853 12.175946 11.877060 5.844901 3.487276 40 H 12.514663 11.283051 10.572290 4.860810 3.489032 41 H 10.086272 8.803292 8.125981 2.466306 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123982 43 H 4.147421 2.789973 2.085687 5.107586 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651662 4.123902 2.679837 1.556810 0.000000 16 C 5.054766 5.058642 3.892842 2.587049 1.483643 17 C 5.768376 5.749544 4.984889 3.820853 2.456185 18 C 6.323596 5.872419 5.296600 4.363461 2.818346 19 C 5.754443 4.920986 4.476762 3.858977 2.417108 20 C 4.815790 3.857214 3.150640 2.663621 1.473781 21 C 5.482138 4.792813 2.596566 1.471410 1.575565 22 C 6.616659 6.176471 3.879162 2.616941 2.673206 23 C 8.507460 8.404657 6.080720 4.784810 4.870153 24 C 8.802691 8.378486 6.030822 4.829510 4.730003 25 C 10.203438 9.648866 7.307353 6.184193 5.974197 26 C 11.285932 10.868860 8.483714 7.328107 7.195655 27 C 12.579607 12.061601 9.687995 8.579698 8.374968 28 C 12.891498 12.166945 9.866475 8.845751 8.518964 29 C 11.965876 11.099467 8.883870 7.933785 7.525708 30 C 10.599858 9.794760 7.556444 6.563002 6.190469 31 C 14.291728 13.506363 11.228320 10.243970 9.882124 32 H 1.080276 3.135951 4.463152 4.879598 5.419910 33 H 3.151397 1.080335 2.874138 4.065692 4.433456 34 H 5.149543 5.491342 4.171491 2.767695 2.225735 35 H 7.391333 6.921431 6.321634 5.349450 3.795243 36 H 5.952340 4.887293 2.759250 2.183887 2.210240 37 H 9.278936 9.327615 7.024234 5.724511 5.841907 38 H 11.210042 10.980648 8.580022 7.379461 7.366670 39 H 13.431719 13.001120 10.602627 9.474131 9.315750 40 H 12.398648 11.382403 9.272078 8.418292 7.928010 41 H 9.924908 8.984281 6.846249 5.938465 5.481036 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897863 3.170905 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092660 4.135020 4.649203 4.579711 3.878133 23 C 4.718200 5.569410 6.307019 6.611244 6.137377 24 C 4.833701 5.573207 6.001697 6.182350 5.779599 25 C 6.094675 6.660959 6.900979 7.105825 6.849908 26 C 7.172758 7.728049 8.082160 8.395432 8.157432 27 C 8.381267 8.833856 9.055072 9.369142 9.222070 28 C 8.656478 9.010126 9.005423 9.230142 9.168022 29 C 7.798021 8.124702 7.972104 8.083573 8.035574 30 C 6.483516 6.908618 6.851687 6.937807 6.793231 31 C 10.024062 10.306632 10.218860 10.447935 10.453129 32 H 5.582339 6.220300 6.902684 6.486654 5.656853 33 H 5.540233 6.146002 6.023055 4.903292 3.887660 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727976 37 H 5.536813 6.330120 7.157628 7.569122 7.140505 38 H 7.225954 7.856048 8.393657 8.769966 8.468459 39 H 9.246980 9.701358 9.994812 10.366141 10.219173 40 H 8.292936 8.531364 8.197555 8.227278 8.255068 41 H 5.928110 6.327301 6.119231 6.070571 5.927813 42 H 4.310611 5.248961 5.263817 4.244438 2.945132 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131788 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309964 7.333523 9.053361 9.471161 10.902315 33 H 5.002876 6.454093 8.788194 8.598616 9.772766 34 H 2.964924 3.067702 4.270522 4.687964 6.036505 35 H 4.858430 5.260360 6.671376 6.278330 6.992204 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896648 4.634809 3.406415 41 H 4.470470 3.733071 4.038154 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199314 7.343156 43 H 3.081660 4.108574 6.086776 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244606 13.629706 12.757675 11.381155 33 H 11.050492 12.173453 12.159533 11.018947 9.769881 34 H 6.968422 8.247948 8.695387 7.980245 6.649361 35 H 8.122298 8.979074 8.848432 7.833075 6.839009 36 H 6.261110 7.325510 7.309319 6.224365 4.934114 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601362 9.716033 9.741269 8.657742 7.390718 43 H 8.486325 9.700904 9.954382 9.052023 7.739491 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092848 5.545546 6.112534 0.000000 35 H 9.976240 7.940903 7.014234 4.185935 0.000000 36 H 8.628587 6.877398 4.862716 3.975740 5.102264 37 H 6.624865 9.745704 9.765941 4.961055 7.463625 38 H 4.587227 11.773287 11.260067 6.861082 8.498219 39 H 2.673160 14.057185 13.151605 9.032936 9.902277 40 H 2.673733 13.235332 11.204426 8.595510 7.992945 41 H 4.601417 10.754050 8.888961 6.245429 6.144755 42 H 11.049361 5.193823 2.567973 4.796050 6.230223 43 H 11.315228 4.804197 3.524022 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610005 2.252492 0.000000 39 H 8.324499 4.699811 2.461204 0.000000 40 H 6.547609 6.332077 4.958371 4.300149 0.000000 41 H 4.131970 4.784573 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828667 10.682513 8.926458 43 H 3.233018 6.967309 8.513337 10.567577 9.494053 41 42 43 41 H 0.000000 42 H 6.576281 0.000000 43 H 7.116836 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968376208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2173 365. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000585 -0.000000230 -0.000000638 2 9 -0.000000334 0.000000200 0.000000453 3 9 -0.000000685 0.000001461 0.000000464 4 8 0.000000331 0.000000922 -0.000000840 5 1 0.000000272 0.000001275 -0.000000689 6 7 -0.000000472 0.000002784 -0.000000281 7 7 -0.000000025 0.000001845 -0.000000749 8 7 -0.000000087 0.000002087 -0.000000381 9 7 0.000000264 -0.000000486 -0.000000103 10 7 0.000000355 -0.000003410 0.000000887 11 6 -0.000000123 0.000002574 -0.000000657 12 6 -0.000000675 0.000002377 -0.000000465 13 6 -0.000000108 0.000001509 -0.000000412 14 6 -0.000000138 0.000000622 -0.000000245 15 6 -0.000000224 0.000000900 0.000000212 16 6 -0.000000185 0.000000478 0.000000045 17 6 -0.000000517 0.000000264 0.000000393 18 6 -0.000000786 0.000000543 0.000000892 19 6 -0.000000862 0.000000762 0.000000900 20 6 -0.000000901 0.000000891 0.000000595 21 6 -0.000000062 0.000000485 -0.000000163 22 6 0.000000186 -0.000000118 -0.000000207 23 6 0.000000680 -0.000001047 -0.000000662 24 6 0.000000415 -0.000001036 -0.000000187 25 6 0.000000415 -0.000001517 0.000000018 26 6 0.000000675 -0.000002109 -0.000000079 27 6 0.000000733 -0.000002306 0.000000143 28 6 0.000000364 -0.000002483 0.000000543 29 6 -0.000000023 -0.000002113 0.000000778 30 6 0.000000089 -0.000001429 0.000000470 31 6 0.000000414 -0.000003175 0.000000344 32 1 -0.000000102 0.000002633 -0.000000796 33 1 -0.000000746 0.000002393 0.000000081 34 1 0.000000075 0.000000398 -0.000000256 35 1 -0.000000947 0.000000048 0.000001191 36 1 -0.000000230 0.000000433 0.000000136 37 1 0.000000945 -0.000001221 -0.000000736 38 1 0.000001000 -0.000002004 -0.000000512 39 1 0.000000971 -0.000002865 -0.000000168 40 1 -0.000000172 -0.000002107 0.000000927 41 1 -0.000000128 -0.000001202 0.000000549 42 1 -0.000000350 0.000001494 -0.000000097 43 1 0.000000114 0.000001483 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000063 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 74 DE= 2.32D-11 DEPred=-3.18D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00213 0.00300 0.01045 0.01081 Eigenvalues --- 0.01320 0.01580 0.01597 0.01654 0.01805 Eigenvalues --- 0.01871 0.01906 0.01978 0.02038 0.02093 Eigenvalues --- 0.02113 0.02146 0.02150 0.02183 0.02202 Eigenvalues --- 0.02207 0.02226 0.02247 0.02386 0.02452 Eigenvalues --- 0.02504 0.02550 0.02587 0.02616 0.02788 Eigenvalues --- 0.03095 0.03329 0.03621 0.04728 0.05393 Eigenvalues --- 0.05826 0.06302 0.06675 0.07081 0.07520 Eigenvalues --- 0.08461 0.09098 0.09628 0.10332 0.12233 Eigenvalues --- 0.13086 0.15110 0.15796 0.15853 0.15995 Eigenvalues --- 0.15997 0.16005 0.16014 0.16072 0.16315 Eigenvalues --- 0.16599 0.16777 0.17802 0.20989 0.21283 Eigenvalues --- 0.22007 0.22335 0.22884 0.23096 0.23869 Eigenvalues --- 0.23964 0.24327 0.24560 0.24735 0.24985 Eigenvalues --- 0.25424 0.25975 0.26109 0.28273 0.28783 Eigenvalues --- 0.29867 0.30368 0.30619 0.32321 0.32848 Eigenvalues --- 0.33344 0.34083 0.34377 0.34846 0.34979 Eigenvalues --- 0.35062 0.35243 0.35285 0.35390 0.35428 Eigenvalues --- 0.35437 0.35541 0.35644 0.35703 0.35988 Eigenvalues --- 0.36229 0.36605 0.38741 0.40774 0.42240 Eigenvalues --- 0.42540 0.44291 0.45677 0.45961 0.46211 Eigenvalues --- 0.46628 0.47814 0.48265 0.49052 0.50307 Eigenvalues --- 0.51022 0.52059 0.52460 0.53707 0.54333 Eigenvalues --- 0.54768 0.56830 0.58567 0.60255 0.62658 Eigenvalues --- 0.66485 0.67878 1.30531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.33903972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36919 0.63081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 -0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 -0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 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D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.384118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602466 5.320587 7.275782 2 9 0 -1.119148 7.952060 3.828783 3 9 0 3.884871 9.618822 3.853082 4 8 0 3.103378 5.632189 4.900494 5 1 0 3.261705 5.388479 3.966745 6 7 0 5.284396 7.423974 0.958198 7 7 0 4.383095 6.024199 2.473713 8 7 0 4.961327 7.076806 3.091399 9 7 0 2.044151 7.546160 8.476810 10 7 0 -0.357420 9.391255 15.466291 11 6 0 4.599631 6.279305 1.195781 12 6 0 5.489942 7.900224 2.173464 13 6 0 4.931844 7.178729 4.542067 14 6 0 3.527085 6.935594 5.058857 15 6 0 2.413296 8.014043 4.917154 16 6 0 1.054577 7.524860 4.576889 17 6 0 0.110756 8.382464 4.145518 18 6 0 0.345751 9.813716 4.261786 19 6 0 1.634899 10.188173 4.203241 20 6 0 2.660079 9.353694 4.354604 21 6 0 3.056707 7.588225 6.290874 22 6 0 2.273410 6.928340 7.355948 23 6 0 0.972413 5.537709 8.855431 24 6 0 1.307085 6.770673 9.344713 25 6 0 0.949166 7.317501 10.667129 26 6 0 0.335780 6.520312 11.642493 27 6 0 -0.003958 7.049131 12.877428 28 6 0 0.273127 8.393226 13.154187 29 6 0 0.890716 9.198542 12.191428 30 6 0 1.224841 8.659434 10.958098 31 6 0 -0.076154 8.946289 14.435033 32 1 0 4.250969 5.616862 0.416936 33 1 0 5.997887 8.817137 2.434973 34 1 0 0.823168 6.473142 4.691290 35 1 0 -0.477162 10.450456 4.580978 36 1 0 3.682825 8.380608 6.688901 37 1 0 0.394875 4.755529 9.325776 38 1 0 0.127492 5.474628 11.443587 39 1 0 -0.477780 6.429083 13.629951 40 1 0 1.103574 10.238298 12.413201 41 1 0 1.702964 9.273229 10.204088 42 1 0 5.311356 8.158850 4.820307 43 1 0 5.575018 6.403466 4.967588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702351 5.077682 4.277506 0.977930 0.000000 6 N 7.608726 7.037365 3.893120 4.848611 4.157629 7 N 5.593463 5.985611 3.882293 2.771391 1.972512 8 N 5.645823 6.187243 2.863697 2.968454 2.550568 9 N 2.567242 5.636964 5.391014 4.192289 5.145746 10 N 9.353926 11.750877 12.365899 11.736430 12.702749 11 C 6.846060 6.514233 4.327181 4.047521 3.203414 12 C 6.913801 6.813430 2.889801 4.275086 3.806543 13 C 4.691550 6.141768 2.743156 2.421475 2.515026 14 C 3.350696 4.912612 2.963379 1.379664 1.912251 15 C 3.670868 3.696830 2.423448 2.479863 2.918333 16 C 3.527467 2.338213 3.594320 2.807937 3.131743 17 C 4.625888 1.340982 3.982216 4.133980 4.350216 18 C 5.554432 2.408149 3.567968 5.049518 5.307783 19 C 5.756296 3.567239 2.347157 4.837311 5.073410 20 C 5.090950 4.064926 1.349790 3.787362 4.029308 21 C 2.868282 4.861279 3.279026 2.400294 3.206631 22 C 1.743978 4.999834 4.701656 2.897949 3.851570 23 C 1.714468 5.955745 7.082470 4.493492 5.400220 24 C 2.543713 6.140665 6.701861 4.926855 5.886725 25 C 3.989449 7.172417 7.768248 6.382397 7.346027 26 C 4.702340 8.075938 9.103391 7.341861 8.292116 27 C 6.078397 9.161709 10.157024 8.677255 9.634448 28 C 6.764902 9.439079 10.052728 9.151891 10.117766 29 C 6.301484 8.690633 8.869589 8.412638 9.369289 30 C 4.984973 7.538023 7.647054 7.027637 7.982918 31 C 8.198680 10.703685 11.318997 10.583011 11.549214 32 H 7.358404 6.777315 5.287420 4.628119 3.692147 33 H 7.414783 7.303646 2.668064 4.959926 4.646366 34 H 2.935181 2.589151 4.468995 2.439330 2.765488 35 H 6.156490 2.686992 4.499865 6.011494 6.322976 36 H 3.746472 5.605611 3.100946 3.329860 4.066978 37 H 2.445413 6.536590 8.110614 5.261905 6.110528 38 H 4.423785 8.104137 9.429105 7.189770 8.107643 39 H 6.777289 9.939503 11.171138 9.469064 10.413652 40 H 7.129225 9.157490 9.021918 9.036384 9.976016 41 H 4.920209 7.096078 6.724242 6.583802 7.511685 42 H 5.276453 6.509782 2.258739 3.356428 3.550295 43 H 4.720334 6.964687 3.799636 2.590053 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619984 6.142708 0.000000 10 N 15.690285 14.234347 13.666884 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192427 14.598427 13 C 3.609509 2.431491 1.454543 4.894484 12.337352 14 C 4.487991 2.871648 2.438828 3.775484 11.376921 15 C 4.925925 3.716180 3.271737 3.609200 10.993537 16 C 5.567448 4.213593 4.203585 4.023567 11.138054 17 C 6.151769 5.158413 5.132635 4.816379 11.375270 18 C 6.404278 5.818745 5.492179 5.078662 11.234494 19 C 5.611589 5.280390 4.688488 5.040943 11.465631 20 C 4.706000 4.194290 3.475003 4.543030 11.514178 21 C 5.781610 4.333151 3.758427 2.409430 9.954670 22 C 7.088222 5.394854 5.043146 1.300228 8.874958 23 C 9.193339 7.252292 7.176651 2.307781 7.766707 24 C 9.304807 7.565031 7.249217 1.377644 6.863799 25 C 10.633386 8.977559 8.575959 2.459426 5.388838 26 C 11.809300 10.034611 9.737894 3.740648 4.831591 27 C 13.045124 11.337284 10.973659 4.879266 3.508944 28 C 13.220984 11.686601 11.179083 5.072663 2.596050 29 C 12.191758 10.803108 10.192260 4.226011 3.509944 30 C 10.862981 9.428882 8.851610 2.840324 4.833520 31 C 14.583484 13.095674 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576351 16.185375 33 H 2.151938 3.226384 2.129342 7.331520 14.509816 34 H 5.894287 4.218089 4.477547 4.119749 11.225410 35 H 7.448469 6.903218 6.570961 5.474437 10.937380 36 H 6.026702 4.879636 4.034413 2.564795 9.715326 37 H 10.052083 8.029084 8.068970 3.350892 7.730577 38 H 11.846392 9.943381 9.782228 4.094704 5.635358 39 H 13.955852 12.175947 11.877059 5.844901 3.487276 40 H 12.514663 11.283054 10.572289 4.860810 3.489032 41 H 10.086272 8.803295 8.125980 2.466306 5.652423 42 H 3.931496 3.305284 2.069411 4.941662 12.123977 43 H 4.147421 2.789970 2.085687 5.107583 12.423504 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620609 1.516422 0.000000 15 C 4.651666 4.123899 2.679837 1.556810 0.000000 16 C 5.054770 5.058638 3.892842 2.587049 1.483643 17 C 5.768381 5.749538 4.984889 3.820853 2.456185 18 C 6.323602 5.872414 5.296600 4.363461 2.818346 19 C 5.754450 4.920982 4.476762 3.858978 2.417108 20 C 4.815796 3.857210 3.150640 2.663621 1.473780 21 C 5.482140 4.792812 2.596566 1.471410 1.575565 22 C 6.616661 6.176470 3.879161 2.616941 2.673207 23 C 8.507462 8.404655 6.080719 4.784810 4.870153 24 C 8.802692 8.378484 6.030821 4.829509 4.730005 25 C 10.203439 9.648863 7.307350 6.184192 5.974199 26 C 11.285933 10.868857 8.483712 7.328107 7.195657 27 C 12.579608 12.061598 9.687992 8.579698 8.374971 28 C 12.891500 12.166943 9.866472 8.845750 8.518968 29 C 11.965878 11.099465 8.883867 7.933785 7.525712 30 C 10.599860 9.794758 7.556442 6.563002 6.190473 31 C 14.291730 13.506360 11.228316 10.243969 9.882128 32 H 1.080276 3.135951 4.463152 4.879600 5.419916 33 H 3.151397 1.080335 2.874138 4.065689 4.433449 34 H 5.149546 5.491338 4.171491 2.767695 2.225735 35 H 7.391339 6.921426 6.321635 5.349450 3.795243 36 H 5.952342 4.887291 2.759250 2.183887 2.210240 37 H 9.278937 9.327614 7.024234 5.724511 5.841907 38 H 11.210043 10.980645 8.580020 7.379460 7.366672 39 H 13.431720 13.001118 10.602624 9.474131 9.315753 40 H 12.398651 11.382400 9.272075 8.418292 7.928014 41 H 9.924911 8.984279 6.846246 5.938464 5.481039 42 H 4.144446 2.665438 1.087237 2.176438 2.903292 43 H 3.897861 3.170907 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624842 2.650158 22 C 3.092662 4.135022 4.649205 4.579712 3.878134 23 C 4.718203 5.569413 6.307021 6.611245 6.137377 24 C 4.833705 5.573213 6.001702 6.182354 5.779600 25 C 6.094681 6.660968 6.900988 7.105831 6.849911 26 C 7.172764 7.728058 8.082169 8.395438 8.157435 27 C 8.381275 8.833867 9.055083 9.369149 9.222073 28 C 8.656487 9.010139 9.005436 9.230151 9.168026 29 C 7.798029 8.124715 7.972117 8.083582 8.035579 30 C 6.483523 6.908629 6.851698 6.937815 6.793234 31 C 10.024071 10.306646 10.218874 10.447944 10.453133 32 H 5.582346 6.220308 6.902694 6.486664 5.656861 33 H 5.540225 6.145991 6.023044 4.903281 3.887652 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385029 4.368153 3.693210 2.727975 37 H 5.536815 6.330122 7.157630 7.569124 7.140505 38 H 7.225959 7.856056 8.393665 8.769971 8.468461 39 H 9.246987 9.701368 9.994822 10.366148 10.219177 40 H 8.292945 8.531378 8.197569 8.227288 8.255072 41 H 5.928117 6.327311 6.119242 6.070578 5.927817 42 H 4.310610 5.248960 5.263816 4.244438 2.945132 43 H 4.673816 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282924 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764532 2.421822 30 C 5.127007 4.131788 3.772280 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309967 7.333525 9.053363 9.471163 10.902318 33 H 5.002873 6.454089 8.788191 8.598612 9.772762 34 H 2.964924 3.067704 4.270525 4.687969 6.036512 35 H 4.858430 5.260362 6.671378 6.278337 6.992214 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733071 4.038154 2.675450 2.146507 42 H 2.751658 4.144001 6.479122 6.199312 7.343153 43 H 3.081660 4.108573 6.086775 6.124485 7.397211 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923005 13.244609 13.629710 12.757680 11.381159 33 H 11.050487 12.173449 12.159528 11.018941 9.769876 34 H 6.968429 8.247955 8.695395 7.980253 6.649368 35 H 8.122308 8.979088 8.848448 7.833092 6.839023 36 H 6.261109 7.325508 7.309317 6.224363 4.934113 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601359 9.716030 9.741265 8.657739 7.390714 43 H 8.486320 9.700898 9.954376 9.052016 7.739485 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092857 5.545551 6.112527 0.000000 35 H 9.976258 7.940913 7.014223 4.185935 0.000000 36 H 8.628585 6.877400 4.862712 3.975741 5.102265 37 H 6.624865 9.745706 9.765939 4.961058 7.463628 38 H 4.587227 11.773289 11.260063 6.861087 8.498228 39 H 2.673160 14.057188 13.151600 9.032944 9.902290 40 H 2.673733 13.235337 11.204420 8.595519 7.992963 41 H 4.601417 10.754055 8.888955 6.245436 6.144769 42 H 11.049356 5.193824 2.567973 4.796049 6.230223 43 H 11.315220 4.804195 3.524026 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610004 2.252492 0.000000 39 H 8.324497 4.699812 2.461204 0.000000 40 H 6.547607 6.332077 4.958371 4.300149 0.000000 41 H 4.131968 4.784573 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828665 10.682510 8.926453 43 H 3.233017 6.967308 8.513333 10.567571 9.494045 41 42 43 41 H 0.000000 42 H 6.576278 0.000000 43 H 7.116830 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266054 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965139888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3151 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000616 -0.000000299 -0.000000691 2 9 -0.000000358 0.000000196 0.000000443 3 9 -0.000000798 0.000001432 0.000000482 4 8 0.000000322 0.000000992 -0.000000713 5 1 0.000000280 0.000001223 -0.000000863 6 7 -0.000000533 0.000002712 -0.000000396 7 7 -0.000000024 0.000002081 -0.000000744 8 7 -0.000000223 0.000001932 -0.000000374 9 7 0.000000105 -0.000000554 0.000000121 10 7 0.000000317 -0.000003409 0.000000858 11 6 -0.000000217 0.000002504 -0.000000654 12 6 -0.000000483 0.000002341 -0.000000215 13 6 -0.000000148 0.000001503 -0.000000400 14 6 -0.000000006 0.000000808 -0.000000326 15 6 -0.000000220 0.000000801 0.000000189 16 6 -0.000000209 0.000000504 0.000000058 17 6 -0.000000461 0.000000327 0.000000435 18 6 -0.000000807 0.000000474 0.000000883 19 6 -0.000000904 0.000000698 0.000000930 20 6 -0.000000707 0.000000955 0.000000510 21 6 -0.000000043 0.000000464 -0.000000246 22 6 0.000000188 -0.000000153 -0.000000223 23 6 0.000000698 -0.000000868 -0.000000527 24 6 0.000000423 -0.000000999 -0.000000147 25 6 0.000000429 -0.000001557 -0.000000005 26 6 0.000000752 -0.000001987 -0.000000251 27 6 0.000000664 -0.000002612 -0.000000004 28 6 0.000000380 -0.000002522 0.000000442 29 6 0.000000143 -0.000001993 0.000000542 30 6 0.000000099 -0.000001631 0.000000410 31 6 0.000000347 -0.000003007 0.000000723 32 1 -0.000000125 0.000002654 -0.000000829 33 1 -0.000000694 0.000002432 0.000000061 34 1 0.000000061 0.000000370 -0.000000236 35 1 -0.000000951 0.000000077 0.000001194 36 1 -0.000000212 0.000000453 0.000000155 37 1 0.000000946 -0.000001222 -0.000000765 38 1 0.000000968 -0.000001982 -0.000000490 39 1 0.000000913 -0.000002864 -0.000000113 40 1 -0.000000160 -0.000002048 0.000000980 41 1 -0.000000125 -0.000001199 0.000000613 42 1 -0.000000357 0.000001460 -0.000000107 43 1 0.000000112 0.000001515 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000032 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 75 DE= 1.64D-11 DEPred=-4.38D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00237 0.00301 0.01002 0.01068 Eigenvalues --- 0.01326 0.01575 0.01587 0.01663 0.01806 Eigenvalues --- 0.01871 0.01906 0.01977 0.02032 0.02093 Eigenvalues --- 0.02114 0.02145 0.02151 0.02185 0.02203 Eigenvalues --- 0.02208 0.02226 0.02248 0.02389 0.02445 Eigenvalues --- 0.02504 0.02551 0.02579 0.02596 0.02701 Eigenvalues --- 0.03078 0.03326 0.03616 0.04730 0.05379 Eigenvalues --- 0.05819 0.06313 0.06656 0.07068 0.07443 Eigenvalues --- 0.08445 0.08958 0.09401 0.10257 0.12302 Eigenvalues --- 0.13104 0.15022 0.15779 0.15832 0.15995 Eigenvalues --- 0.15998 0.16005 0.16015 0.16069 0.16285 Eigenvalues --- 0.16596 0.16651 0.17798 0.20880 0.21188 Eigenvalues --- 0.22007 0.22325 0.22842 0.23066 0.23871 Eigenvalues --- 0.23965 0.24273 0.24512 0.24723 0.24987 Eigenvalues --- 0.25444 0.25961 0.26121 0.28316 0.28874 Eigenvalues --- 0.29895 0.30038 0.30718 0.32291 0.32777 Eigenvalues --- 0.33343 0.33903 0.34361 0.34848 0.34963 Eigenvalues --- 0.35062 0.35252 0.35273 0.35396 0.35432 Eigenvalues --- 0.35437 0.35544 0.35639 0.35696 0.35987 Eigenvalues --- 0.36228 0.36412 0.38816 0.40762 0.42165 Eigenvalues --- 0.42533 0.44377 0.45666 0.45929 0.46099 Eigenvalues --- 0.46627 0.47783 0.48007 0.48865 0.50256 Eigenvalues --- 0.50941 0.51816 0.52407 0.53521 0.54407 Eigenvalues --- 0.54762 0.56787 0.58548 0.60162 0.62245 Eigenvalues --- 0.66193 0.67745 1.30494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.51996627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94988374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.427545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602487 5.320577 7.275789 2 9 0 -1.119146 7.952065 3.828810 3 9 0 3.884875 9.618817 3.853082 4 8 0 3.103382 5.632184 4.900492 5 1 0 3.261695 5.388480 3.966740 6 7 0 5.284390 7.423980 0.958191 7 7 0 4.383067 6.024214 2.473701 8 7 0 4.961322 7.076806 3.091391 9 7 0 2.044161 7.546155 8.476811 10 7 0 -0.357455 9.391270 15.466272 11 6 0 4.599603 6.279323 1.195770 12 6 0 5.489950 7.900219 2.173459 13 6 0 4.931848 7.178721 4.542060 14 6 0 3.527091 6.935589 5.058856 15 6 0 2.413304 8.014039 4.917161 16 6 0 1.054582 7.524859 4.576902 17 6 0 0.110760 8.382465 4.145538 18 6 0 0.345758 9.813717 4.261809 19 6 0 1.634907 10.188171 4.203257 20 6 0 2.660086 9.353691 4.354611 21 6 0 3.056720 7.588217 6.290877 22 6 0 2.273424 6.928332 7.355952 23 6 0 0.972430 5.537702 8.855436 24 6 0 1.307096 6.770668 9.344715 25 6 0 0.949169 7.317499 10.667128 26 6 0 0.335787 6.520311 11.642494 27 6 0 -0.003960 7.049134 12.877425 28 6 0 0.273112 8.393232 13.154177 29 6 0 0.890697 9.198549 12.191415 30 6 0 1.224831 8.659437 10.958090 31 6 0 -0.076180 8.946300 14.435018 32 1 0 4.250925 5.616891 0.416922 33 1 0 5.997913 8.817120 2.434972 34 1 0 0.823172 6.473142 4.691302 35 1 0 -0.477152 10.450458 4.581009 36 1 0 3.682841 8.380599 6.688903 37 1 0 0.394892 4.755521 9.325782 38 1 0 0.127510 5.474623 11.443593 39 1 0 -0.477779 6.429085 13.629950 40 1 0 1.103544 10.238308 12.413184 41 1 0 1.702951 9.273232 10.204078 42 1 0 5.311365 8.158840 4.820302 43 1 0 5.575022 6.403455 4.967574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702349 5.077673 4.277502 0.977930 0.000000 6 N 7.608729 7.037372 3.893115 4.848615 4.157635 7 N 5.593459 5.985590 3.882275 2.771389 1.972511 8 N 5.645822 6.187242 2.863692 2.968455 2.550571 9 N 2.567242 5.636948 5.391014 4.192290 5.145745 10 N 9.353926 11.750830 12.365894 11.736432 12.702748 11 C 6.846060 6.514220 4.327166 4.047522 3.203416 12 C 6.913805 6.813445 2.889806 4.275091 3.806548 13 C 4.691548 6.141768 2.743157 2.421475 2.515029 14 C 3.350695 4.912613 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918327 16 C 3.527471 2.338213 3.594320 2.807937 3.131734 17 C 4.625892 1.340982 3.982216 4.133980 4.350208 18 C 5.554436 2.408149 3.567968 5.049518 5.307776 19 C 5.756299 3.567239 2.347157 4.837311 5.073403 20 C 5.090953 4.064926 1.349790 3.787362 4.029302 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743978 4.999829 4.701657 2.897950 3.851568 23 C 1.714468 5.955737 7.082471 4.493492 5.400218 24 C 2.543713 6.140648 6.701861 4.926856 5.886724 25 C 3.989449 7.172391 7.768247 6.382398 7.346025 26 C 4.702340 8.075915 9.103390 7.341862 8.292115 27 C 6.078397 9.161679 10.157021 8.677256 9.634448 28 C 6.764902 9.439040 10.052724 9.151892 10.117765 29 C 6.301484 8.690590 8.869585 8.412639 9.369287 30 C 4.984972 7.537986 7.647050 7.027638 7.982916 31 C 8.198680 10.703641 11.318994 10.583013 11.549214 32 H 7.358402 6.777292 5.287400 4.628120 3.692148 33 H 7.414789 7.303673 2.668086 4.959931 4.646373 34 H 2.935185 2.589151 4.468995 2.439330 2.765480 35 H 6.156494 2.686992 4.499865 6.011493 6.322968 36 H 3.746471 5.605610 3.100949 3.329860 4.066978 37 H 2.445413 6.536582 8.110615 5.261905 6.110526 38 H 4.423786 8.104122 9.429104 7.189771 8.107643 39 H 6.777289 9.939475 11.171136 9.469065 10.413652 40 H 7.129225 9.157441 9.021913 9.036385 9.976014 41 H 4.920209 7.096038 6.724238 6.583803 7.511682 42 H 5.276451 6.509784 2.258743 3.356428 3.550297 43 H 4.720331 6.964687 3.799637 2.590051 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619979 6.142709 0.000000 10 N 15.690286 14.234343 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192432 14.598434 13 C 3.609509 2.431492 1.454543 4.894488 12.337363 14 C 4.487993 2.871642 2.438828 3.775485 11.376923 15 C 4.925926 3.716163 3.271733 3.609196 10.993527 16 C 5.567452 4.213573 4.203583 4.023557 11.138031 17 C 6.151774 5.158391 5.132633 4.816365 11.375233 18 C 6.404282 5.818722 5.492175 5.078647 11.234455 19 C 5.611590 5.280368 4.688483 5.040933 11.465604 20 C 4.705999 4.194270 3.474999 4.543025 11.514164 21 C 5.781611 4.333144 3.758426 2.409430 9.954671 22 C 7.088224 5.394849 5.043146 1.300228 8.874959 23 C 9.193342 7.252288 7.176651 2.307781 7.766707 24 C 9.304810 7.565027 7.249218 1.377644 6.863799 25 C 10.633388 8.977554 8.575960 2.459426 5.388838 26 C 11.809302 10.034607 9.737896 3.740648 4.831591 27 C 13.045126 11.337281 10.973662 4.879266 3.508944 28 C 13.220985 11.686597 11.179086 5.072663 2.596050 29 C 12.191758 10.803102 10.192264 4.226011 3.509945 30 C 10.862981 9.428876 8.851612 2.840324 4.833520 31 C 14.583485 13.095670 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576344 16.185365 33 H 2.151938 3.226384 2.129343 7.331530 14.509829 34 H 5.894292 4.218074 4.477545 4.119739 11.225388 35 H 7.448473 6.903195 6.570957 5.474419 10.937329 36 H 6.026702 4.879630 4.034412 2.564797 9.715331 37 H 10.052086 8.029080 8.068970 3.350892 7.730576 38 H 11.846395 9.943379 9.782230 4.094703 5.635358 39 H 13.955855 12.175944 11.877061 5.844901 3.487277 40 H 12.514662 11.283048 10.572292 4.860810 3.489032 41 H 10.086272 8.803287 8.125983 2.466307 5.652424 42 H 3.931495 3.305284 2.069411 4.941666 12.123988 43 H 4.147419 2.789978 2.085687 5.107592 12.423526 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620614 1.516421 0.000000 15 C 4.651655 4.123907 2.679836 1.556810 0.000000 16 C 5.054759 5.058648 3.892842 2.587049 1.483643 17 C 5.768367 5.749551 4.984889 3.820853 2.456185 18 C 6.323586 5.872426 5.296599 4.363461 2.818345 19 C 5.754433 4.920992 4.476762 3.858977 2.417108 20 C 4.815781 3.857218 3.150640 2.663621 1.473781 21 C 5.482135 4.792816 2.596566 1.471410 1.575565 22 C 6.616658 6.176474 3.879162 2.616941 2.673206 23 C 8.507460 8.404659 6.080720 4.784810 4.870152 24 C 8.802689 8.378489 6.030824 4.829510 4.730001 25 C 10.203436 9.648868 7.307356 6.184193 5.974193 26 C 11.285931 10.868862 8.483717 7.328108 7.195652 27 C 12.579605 12.061604 9.687998 8.579699 8.374964 28 C 12.891495 12.166949 9.866480 8.845752 8.518958 29 C 11.965872 11.099471 8.883876 7.933786 7.525701 30 C 10.599854 9.794763 7.556450 6.563003 6.190463 31 C 14.291725 13.506366 11.228326 10.243971 9.882118 32 H 1.080276 3.135951 4.463153 4.879596 5.419900 33 H 3.151397 1.080335 2.874137 4.065697 4.433467 34 H 5.149538 5.491348 4.171491 2.767695 2.225735 35 H 7.391322 6.921439 6.321634 5.349449 3.795242 36 H 5.952338 4.887294 2.759251 2.183887 2.210241 37 H 9.278936 9.327618 7.024234 5.724510 5.841906 38 H 11.210042 10.980650 8.580022 7.379461 7.366669 39 H 13.431718 13.001123 10.602630 9.474132 9.315746 40 H 12.398643 11.382406 9.272086 8.418293 7.928001 41 H 9.924903 8.984285 6.846255 5.938465 5.481028 42 H 4.144445 2.665437 1.087237 2.176438 2.903292 43 H 3.897865 3.170901 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650158 22 C 3.092658 4.135018 4.649200 4.579709 3.878133 23 C 4.718198 5.569407 6.307015 6.611242 6.137376 24 C 4.833695 5.573199 6.001688 6.182344 5.779596 25 C 6.094666 6.660947 6.900965 7.105816 6.849903 26 C 7.172752 7.728040 8.082149 8.395425 8.157428 27 C 8.381259 8.833843 9.055058 9.369132 9.222065 28 C 8.656467 9.010108 9.005402 9.230128 9.168014 29 C 7.798007 8.124680 7.972080 8.083556 8.035565 30 C 6.483503 6.908598 6.851665 6.937792 6.793222 31 C 10.024050 10.306612 10.218837 10.447918 10.453120 32 H 5.582328 6.220285 6.902669 6.486639 5.656840 33 H 5.540246 6.146017 6.023072 4.903309 3.887674 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385028 4.368151 3.693209 2.727976 37 H 5.536811 6.330117 7.157624 7.569121 7.140504 38 H 7.225952 7.856044 8.393652 8.769963 8.468458 39 H 9.246974 9.701347 9.994799 10.366133 10.219169 40 H 8.292919 8.531338 8.197526 8.227257 8.255056 41 H 5.928094 6.327278 6.119205 6.070552 5.927803 42 H 4.310612 5.248962 5.263818 4.244440 2.945133 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953508 3.764531 2.421822 30 C 5.127007 4.131788 3.772279 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309960 7.333520 9.053360 9.471158 10.902311 33 H 5.002882 6.454098 8.788199 8.598622 9.772772 34 H 2.964924 3.067701 4.270520 4.687959 6.036498 35 H 4.858428 5.260356 6.671371 6.278319 6.992186 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292697 4.840148 2.723311 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951296 6.156310 5.896648 4.634809 3.406415 41 H 4.470471 3.733071 4.038154 2.675450 2.146507 42 H 2.751658 4.144002 6.479123 6.199315 7.343158 43 H 3.081662 4.108576 6.086778 6.124493 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244603 13.629701 12.757668 11.381149 33 H 11.050496 12.173458 12.159539 11.018954 9.769888 34 H 6.968417 8.247941 8.695376 7.980232 6.649349 35 H 8.122284 8.979056 8.848406 7.833044 6.838981 36 H 6.261111 7.325511 7.309322 6.224368 4.934118 37 H 2.912924 4.246635 5.282460 5.310195 4.312051 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716036 9.741273 8.657749 7.390723 43 H 8.486330 9.700912 9.954393 9.052035 7.739502 31 32 33 34 35 31 C 0.000000 32 H 15.043797 0.000000 33 H 13.450368 4.167248 0.000000 34 H 10.092836 5.545537 6.112545 0.000000 35 H 9.976210 7.940887 7.014252 4.185934 0.000000 36 H 8.628590 6.877394 4.862719 3.975740 5.102262 37 H 6.624864 9.745703 9.765946 4.961053 7.463621 38 H 4.587227 11.773286 11.260070 6.861080 8.498212 39 H 2.673161 14.057183 13.151609 9.032930 9.902261 40 H 2.673733 13.235324 11.204434 8.595495 7.992908 41 H 4.601418 10.754042 8.888968 6.245416 6.144723 42 H 11.049366 5.193823 2.567972 4.796050 6.230224 43 H 11.315240 4.804201 3.524016 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610004 2.252493 0.000000 39 H 8.324500 4.699812 2.461204 0.000000 40 H 6.547614 6.332076 4.958371 4.300149 0.000000 41 H 4.131975 4.784572 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828667 10.682515 8.926466 43 H 3.233020 6.967310 8.513339 10.567583 9.494067 41 42 43 41 H 0.000000 42 H 6.576288 0.000000 43 H 7.116849 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973036270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000018 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2237 2146. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000587 -0.000000214 -0.000000640 2 9 -0.000000406 0.000000212 0.000000417 3 9 -0.000000754 0.000001444 0.000000493 4 8 0.000000315 0.000000943 -0.000000812 5 1 0.000000290 0.000001266 -0.000000724 6 7 -0.000000544 0.000002769 -0.000000261 7 7 0.000000040 0.000001811 -0.000000775 8 7 -0.000000100 0.000002125 -0.000000280 9 7 0.000000274 -0.000000516 -0.000000167 10 7 0.000000383 -0.000003438 0.000000850 11 6 -0.000000136 0.000002609 -0.000000709 12 6 -0.000000605 0.000002359 -0.000000520 13 6 -0.000000155 0.000001515 -0.000000438 14 6 -0.000000121 0.000000683 -0.000000251 15 6 -0.000000330 0.000000903 0.000000217 16 6 -0.000000107 0.000000494 0.000000101 17 6 -0.000000418 0.000000087 0.000000475 18 6 -0.000000880 0.000000639 0.000000859 19 6 -0.000000799 0.000000817 0.000000901 20 6 -0.000000746 0.000000758 0.000000585 21 6 -0.000000091 0.000000479 -0.000000216 22 6 0.000000197 -0.000000074 -0.000000174 23 6 0.000000641 -0.000001088 -0.000000662 24 6 0.000000441 -0.000000985 -0.000000164 25 6 0.000000396 -0.000001546 0.000000019 26 6 0.000000643 -0.000002073 -0.000000105 27 6 0.000000670 -0.000002499 0.000000057 28 6 0.000000412 -0.000002494 0.000000431 29 6 0.000000095 -0.000002051 0.000000638 30 6 0.000000125 -0.000001432 0.000000506 31 6 0.000000317 -0.000003055 0.000000611 32 1 -0.000000094 0.000002626 -0.000000777 33 1 -0.000000733 0.000002389 0.000000088 34 1 0.000000071 0.000000475 -0.000000259 35 1 -0.000000981 0.000000067 0.000001169 36 1 -0.000000243 0.000000407 0.000000145 37 1 0.000000947 -0.000001234 -0.000000725 38 1 0.000000965 -0.000001986 -0.000000508 39 1 0.000000931 -0.000002849 -0.000000137 40 1 -0.000000144 -0.000002100 0.000000975 41 1 -0.000000102 -0.000001212 0.000000577 42 1 -0.000000367 0.000001482 -0.000000104 43 1 0.000000115 0.000001489 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003438 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -2.77D-11 DEPred=-5.43D-12 R= 5.11D+00 Trust test= 5.11D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00219 0.00310 0.01010 0.01070 Eigenvalues --- 0.01316 0.01569 0.01583 0.01655 0.01805 Eigenvalues --- 0.01872 0.01907 0.01977 0.02036 0.02093 Eigenvalues --- 0.02114 0.02146 0.02151 0.02185 0.02202 Eigenvalues --- 0.02207 0.02224 0.02249 0.02377 0.02448 Eigenvalues --- 0.02503 0.02548 0.02562 0.02602 0.02735 Eigenvalues --- 0.03060 0.03321 0.03608 0.04771 0.05381 Eigenvalues --- 0.05824 0.06335 0.06677 0.07090 0.07490 Eigenvalues --- 0.08448 0.09007 0.09388 0.10266 0.12189 Eigenvalues --- 0.13079 0.15040 0.15768 0.15835 0.15995 Eigenvalues --- 0.15999 0.16004 0.16012 0.16067 0.16309 Eigenvalues --- 0.16618 0.16672 0.17803 0.20883 0.21147 Eigenvalues --- 0.22004 0.22306 0.22856 0.23067 0.23864 Eigenvalues --- 0.23967 0.24292 0.24499 0.24732 0.24985 Eigenvalues --- 0.25483 0.25998 0.26149 0.28339 0.28862 Eigenvalues --- 0.29869 0.29981 0.30702 0.32300 0.32631 Eigenvalues --- 0.33346 0.33744 0.34363 0.34818 0.34961 Eigenvalues --- 0.35063 0.35255 0.35278 0.35396 0.35427 Eigenvalues --- 0.35438 0.35543 0.35645 0.35697 0.35987 Eigenvalues --- 0.36229 0.36335 0.38812 0.40905 0.42184 Eigenvalues --- 0.42543 0.44270 0.45631 0.45906 0.45995 Eigenvalues --- 0.46617 0.47761 0.47869 0.48828 0.50200 Eigenvalues --- 0.50933 0.51674 0.52405 0.53544 0.54399 Eigenvalues --- 0.54741 0.56804 0.58499 0.60237 0.61815 Eigenvalues --- 0.66061 0.67775 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.17850460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01197415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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2.45405 0.00000 0.00000 0.00000 0.00000 2.45405 D42 -0.06516 0.00000 0.00000 0.00000 0.00000 -0.06516 D43 0.07369 0.00000 0.00000 0.00001 0.00001 0.07370 D44 2.66504 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39173 -0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19963 -0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88224 0.00000 0.00000 0.00001 0.00001 -2.88224 D48 0.27401 0.00000 0.00000 0.00000 0.00000 0.27401 D49 -0.29369 0.00000 0.00000 0.00000 0.00000 -0.29368 D50 2.86256 -0.00000 0.00000 -0.00000 -0.00000 2.86256 D51 2.28231 0.00000 0.00000 0.00001 0.00001 2.28231 D52 -0.84463 0.00000 0.00000 0.00000 0.00000 -0.84463 D53 0.08565 0.00000 0.00000 -0.00000 -0.00000 0.08565 D54 3.07840 0.00000 0.00000 -0.00000 -0.00000 3.07839 D55 -2.46149 0.00000 0.00000 -0.00000 -0.00000 -2.46150 D56 0.53125 0.00000 0.00000 -0.00000 -0.00000 0.53125 D57 1.25642 -0.00000 0.00000 -0.00000 -0.00000 1.25642 D58 -2.03402 -0.00000 0.00000 -0.00001 -0.00001 -2.03402 D59 -0.19847 -0.00000 0.00000 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0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.244889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602441 5.320597 7.275774 2 9 0 -1.119150 7.952046 3.828752 3 9 0 3.884862 9.618826 3.853081 4 8 0 3.103376 5.632193 4.900493 5 1 0 3.261718 5.388477 3.966750 6 7 0 5.284404 7.423972 0.958206 7 7 0 4.383128 6.024186 2.473726 8 7 0 4.961334 7.076810 3.091408 9 7 0 2.044142 7.546164 8.476809 10 7 0 -0.357380 9.391242 15.466312 11 6 0 4.599662 6.279290 1.195794 12 6 0 5.489935 7.900233 2.173470 13 6 0 4.931839 7.178739 4.542075 14 6 0 3.527078 6.935600 5.058857 15 6 0 2.413286 8.014046 4.917148 16 6 0 1.054571 7.524857 4.576875 17 6 0 0.110750 8.382455 4.145494 18 6 0 0.345739 9.813710 4.261758 19 6 0 1.634886 10.188171 4.203223 20 6 0 2.660067 9.353696 4.354596 21 6 0 3.056692 7.588231 6.290871 22 6 0 2.273394 6.928346 7.355944 23 6 0 0.972394 5.537718 8.855426 24 6 0 1.307074 6.770678 9.344712 25 6 0 0.949164 7.317502 10.667132 26 6 0 0.335762 6.520318 11.642489 27 6 0 -0.003966 7.049133 12.877429 28 6 0 0.273145 8.393220 13.154199 29 6 0 0.890750 9.198532 12.191446 30 6 0 1.224865 8.659428 10.958111 31 6 0 -0.076125 8.946279 14.435049 32 1 0 4.251018 5.616833 0.416951 33 1 0 5.997859 8.817158 2.434977 34 1 0 0.823165 6.473139 4.691276 35 1 0 -0.477180 10.450447 4.580942 36 1 0 3.682806 8.380617 6.688900 37 1 0 0.394855 4.755538 9.325771 38 1 0 0.127453 5.474639 11.443575 39 1 0 -0.477800 6.429088 13.629947 40 1 0 1.103629 10.238282 12.413228 41 1 0 1.703000 9.273219 10.204107 42 1 0 5.311343 8.158864 4.820314 43 1 0 5.575015 6.403482 4.967604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119916 0.000000 3 F 5.949710 5.274361 0.000000 4 O 2.826987 4.935592 4.195359 0.000000 5 H 3.702357 5.077690 4.277509 0.977930 0.000000 6 N 7.608725 7.037358 3.893123 4.848606 4.157624 7 N 5.593471 5.985633 3.882309 2.771393 1.972512 8 N 5.645827 6.187245 2.863701 2.968453 2.550566 9 N 2.567242 5.636983 5.391015 4.192290 5.145749 10 N 9.353927 11.750930 12.365903 11.736430 12.702753 11 C 6.846063 6.514246 4.327195 4.047518 3.203411 12 C 6.913800 6.813417 2.889795 4.275082 3.806537 13 C 4.691555 6.141767 2.743155 2.421476 2.515023 14 C 3.350698 4.912612 2.963378 1.379664 1.912251 15 C 3.670865 3.696830 2.423447 2.479864 2.918340 16 C 3.527460 2.338213 3.594320 2.807936 3.131752 17 C 4.625881 1.340982 3.982215 4.133978 4.350225 18 C 5.554427 2.408150 3.567967 5.049518 5.307792 19 C 5.756292 3.567240 2.347156 4.837312 5.073418 20 C 5.090947 4.064925 1.349790 3.787362 4.029314 21 C 2.868282 4.861280 3.279025 2.400295 3.206633 22 C 1.743979 4.999840 4.701655 2.897951 3.851574 23 C 1.714468 5.955752 7.082469 4.493495 5.400225 24 C 2.543713 6.140684 6.701862 4.926857 5.886730 25 C 3.989449 7.172447 7.768250 6.382399 7.346030 26 C 4.702340 8.075957 9.103392 7.341863 8.292120 27 C 6.078397 9.161737 10.157025 8.677257 9.634452 28 C 6.764903 9.439124 10.052731 9.151892 10.117770 29 C 6.301485 8.690688 8.869593 8.412638 9.369292 30 C 4.984973 7.538073 7.647058 7.027637 7.982921 31 C 8.198681 10.703735 11.319001 10.583012 11.549218 32 H 7.358408 6.777338 5.287438 4.628117 3.692144 33 H 7.414779 7.303618 2.668041 4.959919 4.646358 34 H 2.935175 2.589151 4.468994 2.439329 2.765497 35 H 6.156485 2.686991 4.499865 6.011494 6.322984 36 H 3.746473 5.605613 3.100945 3.329860 4.066979 37 H 2.445412 6.536596 8.110614 5.261909 6.110533 38 H 4.423786 8.104140 9.429104 7.189774 8.107648 39 H 6.777290 9.939524 11.171139 9.469066 10.413656 40 H 7.129226 9.157556 9.021924 9.036383 9.976019 41 H 4.920209 7.096138 6.724247 6.583801 7.511687 42 H 5.276456 6.509778 2.258734 3.356428 3.550293 43 H 4.720342 6.964687 3.799634 2.590056 2.717220 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619990 6.142707 0.000000 10 N 15.690284 14.234351 13.666878 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819772 15.424143 12 C 1.321338 2.198802 1.341661 7.192422 14.598419 13 C 3.609509 2.431490 1.454543 4.894479 12.337340 14 C 4.487989 2.871654 2.438829 3.775484 11.376920 15 C 4.925924 3.716198 3.271741 3.609206 10.993549 16 C 5.567444 4.213613 4.203588 4.023579 11.138080 17 C 6.151763 5.158435 5.132638 4.816396 11.375312 18 C 6.404274 5.818768 5.492182 5.078680 11.234540 19 C 5.611587 5.280413 4.688492 5.040955 11.465662 20 C 4.706001 4.194311 3.475008 4.543036 11.514193 21 C 5.781608 4.333158 3.758427 2.409430 9.954670 22 C 7.088221 5.394862 5.043147 1.300228 8.874959 23 C 9.193338 7.252299 7.176653 2.307780 7.766709 24 C 9.304806 7.565038 7.249216 1.377644 6.863800 25 C 10.633385 8.977565 8.575957 2.459426 5.388839 26 C 11.809299 10.034616 9.737894 3.740649 4.831591 27 C 13.045123 11.337289 10.973658 4.879267 3.508944 28 C 13.220983 11.686606 11.179079 5.072663 2.596050 29 C 12.191757 10.803113 10.192254 4.226010 3.509945 30 C 10.862979 9.428887 8.851604 2.840323 4.833521 31 C 14.583483 13.095679 12.551856 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576358 16.185387 33 H 2.151938 3.226383 2.129342 7.331509 14.509800 34 H 5.894282 4.218107 4.477549 4.119760 11.225435 35 H 7.448464 6.903241 6.570964 5.474459 10.937438 36 H 6.026702 4.879642 4.034414 2.564790 9.715319 37 H 10.052083 8.029091 8.068972 3.350892 7.730579 38 H 11.846392 9.943387 9.782231 4.094706 5.635358 39 H 13.955852 12.175952 11.877058 5.844902 3.487276 40 H 12.514661 11.283059 10.572281 4.860808 3.489032 41 H 10.086270 8.803299 8.125973 2.466304 5.652424 42 H 3.931497 3.305285 2.069412 4.941655 12.123961 43 H 4.147424 2.789961 2.085686 5.107573 12.423481 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062566 3.620605 1.516422 0.000000 15 C 4.651677 4.123893 2.679837 1.556811 0.000000 16 C 5.054782 5.058628 3.892842 2.587048 1.483643 17 C 5.768394 5.749526 4.984888 3.820853 2.456185 18 C 6.323617 5.872401 5.296599 4.363462 2.818346 19 C 5.754466 4.920971 4.476762 3.858979 2.417109 20 C 4.815811 3.857203 3.150640 2.663621 1.473780 21 C 5.482143 4.792808 2.596565 1.471410 1.575565 22 C 6.616664 6.176466 3.879160 2.616941 2.673208 23 C 8.507465 8.404652 6.080719 4.784811 4.870154 24 C 8.802696 8.378480 6.030817 4.829510 4.730010 25 C 10.203444 9.648858 7.307344 6.184192 5.974206 26 C 11.285937 10.868854 8.483709 7.328108 7.195661 27 C 12.579612 12.061594 9.687987 8.579698 8.374977 28 C 12.891505 12.166936 9.866461 8.845749 8.518978 29 C 11.965884 11.099456 8.883853 7.933783 7.525725 30 C 10.599866 9.794750 7.556429 6.563000 6.190485 31 C 14.291735 13.506352 11.228305 10.243968 9.882139 32 H 1.080276 3.135951 4.463151 4.879603 5.419931 33 H 3.151397 1.080335 2.874139 4.065681 4.433432 34 H 5.149554 5.491329 4.171491 2.767694 2.225735 35 H 7.391354 6.921414 6.321635 5.349452 3.795244 36 H 5.952345 4.887288 2.759248 2.183887 2.210240 37 H 9.278941 9.327612 7.024234 5.724512 5.841908 38 H 11.210046 10.980645 8.580022 7.379463 7.366673 39 H 13.431724 13.001114 10.602621 9.474132 9.315757 40 H 12.398657 11.382390 9.272057 8.418288 7.928029 41 H 9.924916 8.984269 6.846229 5.938460 5.481055 42 H 4.144446 2.665440 1.087237 2.176437 2.903289 43 H 3.897857 3.170912 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751296 2.363670 1.343707 0.000000 20 C 2.443702 2.736065 2.361429 1.330511 0.000000 21 C 2.636339 3.729880 4.052076 3.624844 2.650158 22 C 3.092665 4.135027 4.649211 4.579717 3.878134 23 C 4.718206 5.569418 6.307027 6.611249 6.137377 24 C 4.833716 5.573229 6.001719 6.182365 5.779605 25 C 6.094697 6.660993 6.901014 7.105848 6.849919 26 C 7.172774 7.728073 8.082185 8.395449 8.157439 27 C 8.381289 8.833889 9.055107 9.369165 9.222080 28 C 8.656509 9.010175 9.005474 9.230177 9.168038 29 C 7.798058 8.124760 7.972166 8.083615 8.035594 30 C 6.483550 6.908670 6.851743 6.937845 6.793249 31 C 10.024097 10.306686 10.218917 10.447973 10.453147 32 H 5.582364 6.220331 6.902718 6.486688 5.656881 33 H 5.540204 6.145965 6.023015 4.903254 3.887629 34 H 1.082934 2.109716 3.401740 3.833869 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385032 4.368157 3.693213 2.727976 37 H 5.536818 6.330127 7.157635 7.569127 7.140505 38 H 7.225960 7.856059 8.393669 8.769974 8.468461 39 H 9.246998 9.701385 9.994841 10.366160 10.219182 40 H 8.292979 8.531432 8.197629 8.227329 8.255092 41 H 5.928150 6.327362 6.119297 6.070617 5.927835 42 H 4.310607 5.248956 5.263813 4.244435 2.945128 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097845 4.721798 3.022999 2.507171 1.401102 27 C 7.282925 5.973923 4.406151 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488541 5.517928 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309973 7.333531 9.053368 9.471170 10.902326 33 H 5.002863 6.454081 8.788184 8.598603 9.772750 34 H 2.964924 3.067708 4.270529 4.687980 6.036528 35 H 4.858434 5.260370 6.671386 6.278357 6.992247 36 H 1.085505 2.130840 4.485782 3.910159 4.942605 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292700 4.840150 2.723311 2.734310 2.161994 39 H 8.227896 6.868874 5.068891 4.654642 3.406432 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470468 3.733070 4.038155 2.675449 2.146507 42 H 2.751656 4.143999 6.479121 6.199306 7.343144 43 H 3.081658 4.108570 6.086774 6.124477 7.397198 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923012 13.244617 13.629720 12.757691 11.381170 33 H 11.050479 12.173438 12.159514 11.018924 9.769860 34 H 6.968439 8.247970 8.695417 7.980280 6.649394 35 H 8.122330 8.979118 8.848497 7.833154 6.839079 36 H 6.261107 7.325505 7.309312 6.224354 4.934104 37 H 2.912923 4.246635 5.282462 5.310198 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601355 9.716023 9.741252 8.657721 7.390698 43 H 8.486313 9.700887 9.954356 9.051991 7.739462 31 32 33 34 35 31 C 0.000000 32 H 15.043817 0.000000 33 H 13.450341 4.167248 0.000000 34 H 10.092881 5.545565 6.112509 0.000000 35 H 9.976312 7.940938 7.014195 4.185935 0.000000 36 H 8.628579 6.877405 4.862704 3.975741 5.102271 37 H 6.624867 9.745711 9.765932 4.961062 7.463634 38 H 4.587227 11.773293 11.260059 6.861090 8.498234 39 H 2.673160 14.057194 13.151592 9.032955 9.902314 40 H 2.673733 13.235350 11.204399 8.595551 7.993040 41 H 4.601418 10.754067 8.888935 6.245467 6.144838 42 H 11.049342 5.193824 2.567973 4.796047 6.230221 43 H 11.315198 4.804188 3.524035 4.760387 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610006 2.252488 0.000000 39 H 8.324496 4.699811 2.461204 0.000000 40 H 6.547596 6.332079 4.958371 4.300148 0.000000 41 H 4.131955 4.784575 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828667 10.682505 8.926431 43 H 3.233013 6.967308 8.513335 10.567563 9.494014 41 42 43 41 H 0.000000 42 H 6.576256 0.000000 43 H 7.116800 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266042 0.0637124 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3956013657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000030 0.000013 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3286 3176. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000809 -0.000000125 -0.000000744 2 9 -0.000000408 0.000000164 0.000000394 3 9 -0.000000865 0.000001440 0.000000552 4 8 0.000000247 0.000000874 -0.000000252 5 1 0.000000310 0.000001233 -0.000001152 6 7 -0.000000637 0.000002531 -0.000000146 7 7 -0.000000234 0.000002228 -0.000000693 8 7 -0.000000327 0.000001729 -0.000000645 9 7 0.000000118 -0.000000560 0.000000080 10 7 0.000000310 -0.000003461 0.000000761 11 6 -0.000000082 0.000002373 -0.000000860 12 6 -0.000000357 0.000002628 0.000000034 13 6 0.000000006 0.000001422 -0.000000198 14 6 0.000000065 0.000001062 -0.000000470 15 6 -0.000000333 0.000000713 0.000000109 16 6 -0.000000133 0.000000357 0.000000085 17 6 -0.000000450 0.000000848 0.000000414 18 6 -0.000000820 0.000000103 0.000000954 19 6 -0.000001065 0.000000492 0.000000974 20 6 -0.000000538 0.000001200 0.000000343 21 6 -0.000000084 0.000000361 -0.000000032 22 6 0.000000200 -0.000000175 -0.000000394 23 6 0.000000600 -0.000000877 -0.000000323 24 6 0.000000431 -0.000001126 -0.000000212 25 6 0.000000434 -0.000001609 0.000000043 26 6 0.000000699 -0.000001955 -0.000000056 27 6 0.000000755 -0.000002703 -0.000000185 28 6 0.000000363 -0.000002477 0.000000493 29 6 0.000000130 -0.000002096 0.000000508 30 6 0.000000117 -0.000001434 0.000000471 31 6 0.000000409 -0.000002959 0.000000668 32 1 -0.000000138 0.000002682 -0.000000876 33 1 -0.000000713 0.000002441 -0.000000044 34 1 0.000000058 0.000000343 -0.000000194 35 1 -0.000000902 0.000000165 0.000001177 36 1 -0.000000209 0.000000457 0.000000058 37 1 0.000000909 -0.000001246 -0.000000802 38 1 0.000000937 -0.000002016 -0.000000501 39 1 0.000000897 -0.000002905 -0.000000124 40 1 -0.000000160 -0.000001987 0.000000949 41 1 -0.000000161 -0.000001172 0.000000661 42 1 -0.000000262 0.000001467 -0.000000142 43 1 0.000000075 0.000001568 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000088 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 77 DE= 5.00D-11 DEPred=-2.24D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00213 0.00331 0.01030 0.01065 Eigenvalues --- 0.01314 0.01583 0.01586 0.01663 0.01806 Eigenvalues --- 0.01871 0.01906 0.01979 0.02032 0.02093 Eigenvalues --- 0.02115 0.02145 0.02151 0.02185 0.02203 Eigenvalues --- 0.02210 0.02227 0.02248 0.02381 0.02444 Eigenvalues --- 0.02504 0.02548 0.02578 0.02604 0.02717 Eigenvalues --- 0.03120 0.03322 0.03637 0.04706 0.05374 Eigenvalues --- 0.05825 0.06347 0.06655 0.07067 0.07479 Eigenvalues --- 0.08452 0.08981 0.09360 0.10330 0.12406 Eigenvalues --- 0.13058 0.15081 0.15770 0.15848 0.15995 Eigenvalues --- 0.15998 0.16004 0.16010 0.16062 0.16294 Eigenvalues --- 0.16562 0.16714 0.17803 0.20979 0.21212 Eigenvalues --- 0.22009 0.22310 0.22862 0.23057 0.23870 Eigenvalues --- 0.23973 0.24289 0.24510 0.24733 0.24986 Eigenvalues --- 0.25483 0.25848 0.26120 0.28420 0.28927 Eigenvalues --- 0.29879 0.30279 0.30835 0.32335 0.32849 Eigenvalues --- 0.33347 0.33729 0.34362 0.34839 0.34975 Eigenvalues --- 0.35064 0.35260 0.35272 0.35394 0.35431 Eigenvalues --- 0.35437 0.35541 0.35646 0.35698 0.35990 Eigenvalues --- 0.36228 0.36349 0.38996 0.40825 0.42160 Eigenvalues --- 0.42542 0.44432 0.45539 0.45832 0.46172 Eigenvalues --- 0.46648 0.47764 0.48142 0.48790 0.50397 Eigenvalues --- 0.51079 0.51593 0.52401 0.53554 0.54331 Eigenvalues --- 0.54784 0.56800 0.58455 0.60189 0.61408 Eigenvalues --- 0.65906 0.67784 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.80076401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00416242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88739 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 -0.00000 0.00000 0.00000 0.00000 2.03494 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94499 -0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 -0.00000 -0.00000 2.10609 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 -0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13376 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A44 2.18329 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2.10013 A63 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 0.00000 0.00000 -0.00000 -0.00000 0.00971 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D3 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 -0.00000 0.00000 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0.00000 0.00000 -0.19847 D60 -2.55351 0.00000 0.00000 0.00000 0.00000 -2.55351 D61 2.32444 0.00000 0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 0.00000 0.00000 0.00000 -2.82713 D68 0.52388 -0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00000 -0.00000 -0.27672 D72 2.63960 0.00000 0.00000 -0.00000 -0.00000 2.63959 D73 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 D74 -0.25465 -0.00000 0.00000 0.00000 0.00000 -0.25465 D75 -0.13190 0.00000 0.00000 0.00002 0.00002 -0.13188 D76 2.99682 0.00000 0.00000 0.00002 0.00002 2.99684 D77 1.18583 0.00000 0.00000 0.00002 0.00002 1.18585 D78 -1.96863 0.00000 0.00000 0.00002 0.00002 -1.96861 D79 -2.74631 0.00000 0.00000 0.00002 0.00002 -2.74629 D80 0.38241 0.00000 0.00000 0.00002 0.00002 0.38243 D81 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D84 0.00760 -0.00000 0.00000 0.00000 0.00000 0.00760 D85 -3.01283 0.00000 0.00000 0.00003 0.00003 -3.01280 D86 0.12958 0.00000 0.00000 0.00003 0.00003 0.12961 D87 0.13710 0.00000 0.00000 0.00003 0.00003 0.13713 D88 -3.00367 0.00000 0.00000 0.00004 0.00004 -3.00364 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 0.00000 0.00000 0.01755 D91 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12486 -0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.699342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320581 7.275786 2 9 0 -1.119144 7.952071 3.828799 3 9 0 3.884881 9.618819 3.853089 4 8 0 3.103379 5.632185 4.900494 5 1 0 3.261695 5.388478 3.966743 6 7 0 5.284390 7.423977 0.958194 7 7 0 4.383071 6.024209 2.473704 8 7 0 4.961322 7.076803 3.091393 9 7 0 2.044158 7.546156 8.476811 10 7 0 -0.357447 9.391265 15.466277 11 6 0 4.599608 6.279318 1.195773 12 6 0 5.489946 7.900218 2.173462 13 6 0 4.931847 7.178719 4.542062 14 6 0 3.527089 6.935589 5.058857 15 6 0 2.413303 8.014041 4.917158 16 6 0 1.054582 7.524862 4.576897 17 6 0 0.110762 8.382470 4.145531 18 6 0 0.345762 9.813721 4.261802 19 6 0 1.634911 10.188175 4.203254 20 6 0 2.660089 9.353692 4.354612 21 6 0 3.056717 7.588218 6.290877 22 6 0 2.273420 6.928334 7.355950 23 6 0 0.972422 5.537704 8.855434 24 6 0 1.307092 6.770669 9.344714 25 6 0 0.949168 7.317500 10.667128 26 6 0 0.335799 6.520307 11.642499 27 6 0 -0.003946 7.049128 12.877431 28 6 0 0.273115 8.393230 13.154179 29 6 0 0.890687 9.198551 12.191413 30 6 0 1.224820 8.659440 10.958086 31 6 0 -0.076174 8.946296 14.435022 32 1 0 4.250933 5.616885 0.416925 33 1 0 5.997905 8.817122 2.434974 34 1 0 0.823170 6.473145 4.691296 35 1 0 -0.477148 10.450463 4.581000 36 1 0 3.682837 8.380600 6.688903 37 1 0 0.394883 4.755525 9.325778 38 1 0 0.127531 5.474616 11.443601 39 1 0 -0.477754 6.429076 13.629959 40 1 0 1.103527 10.238312 12.413179 41 1 0 1.702930 9.273238 10.204071 42 1 0 5.311366 8.158837 4.820305 43 1 0 5.575019 6.403451 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949711 5.274363 0.000000 4 O 2.826979 4.935595 4.195361 0.000000 5 H 3.702347 5.077675 4.277506 0.977930 0.000000 6 N 7.608727 7.037365 3.893119 4.848614 4.157634 7 N 5.593459 5.985592 3.882282 2.771390 1.972512 8 N 5.645821 6.187239 2.863695 2.968454 2.550571 9 N 2.567242 5.636954 5.391010 4.192288 5.145744 10 N 9.353926 11.750845 12.365891 11.736429 12.702747 11 C 6.846059 6.514219 4.327173 4.047523 3.203417 12 C 6.913802 6.813436 2.889805 4.275089 3.806547 13 C 4.691548 6.141768 2.743157 2.421474 2.515028 14 C 3.350695 4.912613 2.963378 1.379664 1.912250 15 C 3.670870 3.696829 2.423447 2.479863 2.918328 16 C 3.527471 2.338214 3.594321 2.807937 3.131736 17 C 4.625893 1.340982 3.982216 4.133980 4.350210 18 C 5.554435 2.408149 3.567968 5.049517 5.307777 19 C 5.756299 3.567240 2.347157 4.837312 5.073407 20 C 5.090952 4.064926 1.349789 3.787362 4.029305 21 C 2.868281 4.861279 3.279024 2.400294 3.206629 22 C 1.743978 4.999832 4.701654 2.897948 3.851567 23 C 1.714468 5.955743 7.082468 4.493490 5.400216 24 C 2.543713 6.140656 6.701857 4.926854 5.886723 25 C 3.989449 7.172401 7.768243 6.382396 7.346024 26 C 4.702340 8.075934 9.103387 7.341859 8.292112 27 C 6.078397 9.161698 10.157018 8.677253 9.634445 28 C 6.764901 9.439053 10.052721 9.151890 10.117763 29 C 6.301483 8.690595 8.869581 8.412638 9.369287 30 C 4.984972 7.537989 7.647046 7.027637 7.982915 31 C 8.198680 10.703655 11.318990 10.583011 11.549212 32 H 7.358402 6.777294 5.287409 4.628121 3.692150 33 H 7.414785 7.303660 2.668078 4.959929 4.646371 34 H 2.935186 2.589151 4.468996 2.439330 2.765481 35 H 6.156493 2.686992 4.499864 6.011493 6.322970 36 H 3.746471 5.605609 3.100942 3.329860 4.066978 37 H 2.445413 6.536586 8.110612 5.261903 6.110524 38 H 4.423786 8.104146 9.429101 7.189767 8.107639 39 H 6.777289 9.939499 11.171134 9.469061 10.413649 40 H 7.129224 9.157442 9.021908 9.036385 9.976014 41 H 4.920208 7.096033 6.724233 6.583803 7.511683 42 H 5.276451 6.509785 2.258742 3.356428 3.550297 43 H 4.720330 6.964686 3.799637 2.590050 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619979 6.142708 0.000000 10 N 15.690285 14.234343 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192428 14.598430 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487992 2.871643 2.438827 3.775485 11.376922 15 C 4.925923 3.716166 3.271732 3.609198 10.993530 16 C 5.567447 4.213576 4.203581 4.023561 11.138038 17 C 6.151768 5.158394 5.132631 4.816370 11.375244 18 C 6.404276 5.818726 5.492174 5.078651 11.234466 19 C 5.611586 5.280373 4.688483 5.040936 11.465611 20 C 4.705997 4.194275 3.474999 4.543026 11.514167 21 C 5.781610 4.333145 3.758425 2.409430 9.954670 22 C 7.088222 5.394849 5.043145 1.300228 8.874958 23 C 9.193339 7.252288 7.176650 2.307781 7.766707 24 C 9.304807 7.565027 7.249216 1.377644 6.863799 25 C 10.633386 8.977555 8.575959 2.459426 5.388838 26 C 11.809299 10.034606 9.737893 3.740647 4.831591 27 C 13.045123 11.337280 10.973659 4.879265 3.508944 28 C 13.220983 11.686597 11.179084 5.072663 2.596050 29 C 12.191758 10.803104 10.192264 4.226012 3.509945 30 C 10.862980 9.428878 8.851613 2.840325 4.833520 31 C 14.583484 13.095670 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185367 33 H 2.151938 3.226384 2.129343 7.331525 14.509824 34 H 5.894287 4.218075 4.477543 4.119744 11.225395 35 H 7.448467 6.903199 6.570956 5.474424 10.937343 36 H 6.026701 4.879632 4.034412 2.564797 9.715330 37 H 10.052084 8.029080 8.068969 3.350892 7.730576 38 H 11.846391 9.943376 9.782224 4.094702 5.635358 39 H 13.955851 12.175942 11.877057 5.844900 3.487277 40 H 12.514662 11.283051 10.572294 4.860811 3.489032 41 H 10.086272 8.803291 8.125985 2.466309 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123986 43 H 4.147420 2.789975 2.085687 5.107590 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651656 4.123901 2.679837 1.556810 0.000000 16 C 5.054759 5.058641 3.892841 2.587049 1.483643 17 C 5.768367 5.749543 4.984888 3.820853 2.456184 18 C 6.323587 5.872418 5.296599 4.363460 2.818345 19 C 5.754436 4.920986 4.476763 3.858978 2.417108 20 C 4.815784 3.857213 3.150640 2.663620 1.473780 21 C 5.482136 4.792813 2.596566 1.471410 1.575566 22 C 6.616657 6.176471 3.879162 2.616940 2.673206 23 C 8.507459 8.404656 6.080719 4.784809 4.870153 24 C 8.802689 8.378485 6.030823 4.829509 4.730003 25 C 10.203435 9.648865 7.307354 6.184192 5.974195 26 C 11.285930 10.868857 8.483712 7.328105 7.195656 27 C 12.579605 12.061599 9.687994 8.579697 8.374968 28 C 12.891495 12.166945 9.866478 8.845751 8.518962 29 C 11.965873 11.099469 8.883877 7.933786 7.525703 30 C 10.599855 9.794762 7.556451 6.563003 6.190464 31 C 14.291726 13.506363 11.228324 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419902 33 H 3.151397 1.080335 2.874138 4.065693 4.433458 34 H 5.149537 5.491341 4.171491 2.767695 2.225735 35 H 7.391323 6.921431 6.321634 5.349448 3.795242 36 H 5.952338 4.887291 2.759251 2.183887 2.210240 37 H 9.278935 9.327615 7.024233 5.724510 5.841907 38 H 11.210040 10.980643 8.580015 7.379458 7.366674 39 H 13.431717 13.001117 10.602624 9.474129 9.315752 40 H 12.398645 11.382406 9.272088 8.418294 7.928002 41 H 9.924905 8.984285 6.846259 5.938467 5.481027 42 H 4.144445 2.665437 1.087237 2.176438 2.903294 43 H 3.897863 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636340 3.729879 4.052071 3.624841 2.650158 22 C 3.092661 4.135020 4.649202 4.579711 3.878132 23 C 4.718201 5.569411 6.307018 6.611244 6.137376 24 C 4.833700 5.573205 6.001693 6.182348 5.779596 25 C 6.094672 6.660955 6.900972 7.105821 6.849905 26 C 7.172762 7.728054 8.082163 8.395434 8.157432 27 C 8.381269 8.833858 9.055072 9.369142 9.222069 28 C 8.656474 9.010118 9.005412 9.230135 9.168016 29 C 7.798010 8.124684 7.972083 8.083558 8.035565 30 C 6.483504 6.908600 6.851666 6.937793 6.793222 31 C 10.024057 10.306623 10.218848 10.447926 10.453123 32 H 5.582330 6.220288 6.902672 6.486644 5.656845 33 H 5.540236 6.146005 6.023058 4.903296 3.887664 34 H 1.082934 2.109717 3.401739 3.833870 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368149 3.693207 2.727973 37 H 5.536814 6.330120 7.157626 7.569122 7.140504 38 H 7.225964 7.856063 8.393670 8.769975 8.468462 39 H 9.246986 9.701365 9.994817 10.366145 10.219174 40 H 8.292920 8.531338 8.197525 8.227256 8.255055 41 H 5.928092 6.327273 6.119198 6.070547 5.927799 42 H 4.310613 5.248963 5.263819 4.244442 2.945135 43 H 4.673815 5.869444 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306076 5.207905 4.267767 2.792789 29 C 6.488543 5.517928 4.953508 3.764531 2.421822 30 C 5.127008 4.131788 3.772279 2.485396 1.400516 31 C 8.830995 7.726967 6.621922 5.705963 4.230996 32 H 6.309962 7.333521 9.053360 9.471159 10.902312 33 H 5.002877 6.454093 8.788194 8.598617 9.772767 34 H 2.964925 3.067704 4.270523 4.687964 6.036504 35 H 4.858428 5.260357 6.671374 6.278325 6.992195 36 H 1.085505 2.130842 4.485785 3.910164 4.942612 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292695 4.840147 2.723313 2.734308 2.161994 39 H 8.227894 6.868872 5.068891 4.654642 3.406431 40 H 6.951297 6.156311 5.896647 4.634809 3.406415 41 H 4.470472 3.733072 4.038153 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199314 7.343157 43 H 3.081662 4.108575 6.086776 6.124491 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629702 12.757671 11.381151 33 H 11.050489 12.173452 12.159534 11.018950 9.769885 34 H 6.968427 8.247951 8.695383 7.980235 6.649351 35 H 8.122301 8.979074 8.848418 7.833048 6.838983 36 H 6.261108 7.325509 7.309321 6.224369 4.934119 37 H 2.912926 4.246636 5.282459 5.310194 4.312050 38 H 1.084622 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601359 9.716032 9.741272 8.657750 7.390725 43 H 8.486322 9.700904 9.954390 9.052036 7.739504 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092844 5.545538 6.112536 0.000000 35 H 9.976224 7.940891 7.014238 4.185934 0.000000 36 H 8.628589 6.877395 4.862715 3.975741 5.102260 37 H 6.624864 9.745703 9.765941 4.961056 7.463623 38 H 4.587227 11.773286 11.260062 6.861093 8.498234 39 H 2.673161 14.057184 13.151602 9.032943 9.902283 40 H 2.673733 13.235326 11.204432 8.595496 7.992907 41 H 4.601418 10.754045 8.888967 6.245414 6.144715 42 H 11.049365 5.193823 2.567972 4.796051 6.230226 43 H 11.315236 4.804198 3.524020 4.760384 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610000 2.252497 0.000000 39 H 8.324496 4.699813 2.461204 0.000000 40 H 6.547616 6.332074 4.958371 4.300149 0.000000 41 H 4.131979 4.784571 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828660 10.682509 8.926470 43 H 3.233022 6.967309 8.513328 10.567573 9.494071 41 42 43 41 H 0.000000 42 H 6.576294 0.000000 43 H 7.116856 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972363172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000015 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2079 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3332 3252. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000464 -0.000000467 -0.000000610 2 9 -0.000000297 0.000000270 0.000000436 3 9 -0.000000572 0.000001447 0.000000379 4 8 0.000000305 0.000000962 -0.000000929 5 1 0.000000280 0.000001286 -0.000000710 6 7 -0.000000677 0.000002727 -0.000000258 7 7 0.000000194 0.000001740 -0.000000877 8 7 -0.000000194 0.000002214 0.000000002 9 7 0.000000174 -0.000000507 0.000000176 10 7 0.000000380 -0.000003401 0.000000961 11 6 -0.000000182 0.000002631 -0.000000841 12 6 -0.000000457 0.000002351 -0.000000640 13 6 -0.000000089 0.000001603 -0.000000551 14 6 -0.000000115 0.000000443 -0.000000243 15 6 -0.000000309 0.000000799 0.000000458 16 6 -0.000000076 0.000000450 0.000000090 17 6 -0.000000580 -0.000000135 0.000000474 18 6 -0.000000718 0.000001033 0.000000825 19 6 -0.000000974 0.000000558 0.000000968 20 6 -0.000000807 0.000000988 0.000000563 21 6 -0.000000043 0.000000707 -0.000000598 22 6 0.000000087 -0.000000058 0.000000022 23 6 0.000000620 -0.000001056 -0.000000636 24 6 0.000000570 -0.000000875 -0.000000394 25 6 0.000000380 -0.000001630 -0.000000034 26 6 0.000000625 -0.000002103 -0.000000123 27 6 0.000000636 -0.000002470 0.000000057 28 6 0.000000369 -0.000002311 0.000000652 29 6 0.000000088 -0.000002117 0.000000675 30 6 0.000000159 -0.000001369 0.000000539 31 6 0.000000387 -0.000003220 0.000000259 32 1 -0.000000085 0.000002603 -0.000000728 33 1 -0.000000712 0.000002410 0.000000132 34 1 0.000000058 0.000000443 -0.000000243 35 1 -0.000001015 0.000000006 0.000001151 36 1 -0.000000202 0.000000423 0.000000235 37 1 0.000000987 -0.000001192 -0.000000749 38 1 0.000000943 -0.000001944 -0.000000518 39 1 0.000000912 -0.000002839 -0.000000146 40 1 -0.000000116 -0.000002140 0.000000977 41 1 -0.000000085 -0.000001255 0.000000593 42 1 -0.000000407 0.000001501 -0.000000090 43 1 0.000000095 0.000001494 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003401 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000104 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 78 DE= -2.91D-11 DEPred=-2.70D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00219 0.00376 0.00986 0.01076 Eigenvalues --- 0.01320 0.01561 0.01588 0.01660 0.01806 Eigenvalues --- 0.01874 0.01906 0.01979 0.02039 0.02093 Eigenvalues --- 0.02116 0.02147 0.02152 0.02185 0.02203 Eigenvalues --- 0.02208 0.02225 0.02254 0.02377 0.02448 Eigenvalues --- 0.02504 0.02535 0.02563 0.02599 0.02725 Eigenvalues --- 0.03058 0.03322 0.03615 0.04843 0.05360 Eigenvalues --- 0.05843 0.06379 0.06684 0.07122 0.07506 Eigenvalues --- 0.08426 0.08937 0.09320 0.10301 0.12161 Eigenvalues --- 0.13132 0.15085 0.15753 0.15823 0.15995 Eigenvalues --- 0.16000 0.16005 0.16012 0.16076 0.16318 Eigenvalues --- 0.16605 0.16704 0.17800 0.20772 0.21183 Eigenvalues --- 0.22004 0.22298 0.22853 0.23072 0.23860 Eigenvalues --- 0.23977 0.24335 0.24488 0.24736 0.24988 Eigenvalues --- 0.25506 0.25986 0.26212 0.28415 0.28988 Eigenvalues --- 0.29690 0.29935 0.30673 0.32371 0.32558 Eigenvalues --- 0.33351 0.33532 0.34377 0.34838 0.34967 Eigenvalues --- 0.35069 0.35264 0.35274 0.35395 0.35425 Eigenvalues --- 0.35439 0.35551 0.35648 0.35696 0.35988 Eigenvalues --- 0.36223 0.36311 0.39048 0.40946 0.42218 Eigenvalues --- 0.42553 0.44172 0.45602 0.45890 0.45972 Eigenvalues --- 0.46612 0.47780 0.47986 0.48796 0.50163 Eigenvalues --- 0.50928 0.51540 0.52436 0.53546 0.54465 Eigenvalues --- 0.54858 0.56813 0.58490 0.60273 0.61046 Eigenvalues --- 0.65824 0.67726 1.30422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.90352303D-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: 0.45298 0.54702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 0.00000 -0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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-0.00000 -0.00000 0.01755 D91 0.00732 0.00000 -0.00000 -0.00000 -0.00000 0.00732 D92 -3.12486 -0.00000 -0.00000 -0.00000 -0.00000 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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=-4.693406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602465 5.320588 7.275782 2 9 0 -1.119150 7.952047 3.828778 3 9 0 3.884862 9.618823 3.853075 4 8 0 3.103381 5.632190 4.900494 5 1 0 3.261709 5.388480 3.966746 6 7 0 5.284402 7.423975 0.958200 7 7 0 4.383099 6.024202 2.473715 8 7 0 4.961329 7.076810 3.091400 9 7 0 2.044151 7.546161 8.476810 10 7 0 -0.357413 9.391254 15.466295 11 6 0 4.599637 6.279306 1.195783 12 6 0 5.489946 7.900227 2.173465 13 6 0 4.931843 7.178735 4.542068 14 6 0 3.527084 6.935597 5.058857 15 6 0 2.413292 8.014043 4.917154 16 6 0 1.054575 7.524855 4.576888 17 6 0 0.110752 8.382455 4.145513 18 6 0 0.345742 9.813709 4.261778 19 6 0 1.634890 10.188168 4.203235 20 6 0 2.660072 9.353693 4.354600 21 6 0 3.056704 7.588227 6.290873 22 6 0 2.273408 6.928341 7.355948 23 6 0 0.972413 5.537710 8.855432 24 6 0 1.307085 6.770674 9.344714 25 6 0 0.949167 7.317501 10.667131 26 6 0 0.335763 6.520318 11.642487 27 6 0 -0.003973 7.049136 12.877423 28 6 0 0.273131 8.393225 13.154190 29 6 0 0.890738 9.198537 12.191438 30 6 0 1.224862 8.659429 10.958107 31 6 0 -0.076148 8.946288 14.435036 32 1 0 4.250977 5.616861 0.416939 33 1 0 5.997890 8.817140 2.434974 34 1 0 0.823169 6.473137 4.691290 35 1 0 -0.477174 10.450446 4.580968 36 1 0 3.682821 8.380611 6.688901 37 1 0 0.394876 4.755530 9.325777 38 1 0 0.127458 5.474638 11.443575 39 1 0 -0.477810 6.429092 13.629940 40 1 0 1.103612 10.238287 12.413217 41 1 0 1.702998 9.273220 10.204103 42 1 0 5.311350 8.158858 4.820308 43 1 0 5.575019 6.403476 4.967592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826984 4.935593 4.195359 0.000000 5 H 3.702354 5.077680 4.277504 0.977930 0.000000 6 N 7.608729 7.037369 3.893119 4.848611 4.157629 7 N 5.593465 5.985610 3.882290 2.771391 1.972511 8 N 5.645825 6.187244 2.863696 2.968454 2.550569 9 N 2.567242 5.636969 5.391018 4.192290 5.145748 10 N 9.353926 11.750888 12.365903 11.736431 12.702751 11 C 6.846062 6.514235 4.327179 4.047520 3.203413 12 C 6.913804 6.813435 2.889802 4.275087 3.806543 13 C 4.691552 6.141767 2.743156 2.421476 2.515026 14 C 3.350697 4.912612 2.963379 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918334 16 C 3.527464 2.338213 3.594319 2.807936 3.131743 17 C 4.625886 1.340982 3.982215 4.133978 4.350215 18 C 5.554431 2.408149 3.567968 5.049518 5.307783 19 C 5.756295 3.567239 2.347157 4.837311 5.073409 20 C 5.090950 4.064925 1.349790 3.787362 4.029307 21 C 2.868282 4.861279 3.279028 2.400295 3.206631 22 C 1.743979 4.999835 4.701658 2.897951 3.851571 23 C 1.714468 5.955745 7.082472 4.493494 5.400222 24 C 2.543713 6.140668 6.701864 4.926857 5.886727 25 C 3.989449 7.172423 7.768252 6.382399 7.346028 26 C 4.702340 8.075932 9.103394 7.341863 8.292118 27 C 6.078397 9.161706 10.157027 8.677257 9.634451 28 C 6.764902 9.439089 10.052732 9.151892 10.117768 29 C 6.301484 8.690654 8.869595 8.412638 9.369290 30 C 4.984973 7.538044 7.647059 7.027637 7.982918 31 C 8.198680 10.703695 11.319002 10.583012 11.549216 32 H 7.358405 6.777315 5.287416 4.628118 3.692145 33 H 7.414786 7.303652 2.668069 4.959927 4.646366 34 H 2.935178 2.589151 4.468994 2.439329 2.765488 35 H 6.156489 2.686992 4.499865 6.011494 6.322976 36 H 3.746472 5.605613 3.100951 3.329860 4.066978 37 H 2.445412 6.536590 8.110616 5.261907 6.110530 38 H 4.423785 8.104118 9.429106 7.189774 8.107646 39 H 6.777289 9.939492 11.171141 9.469067 10.413655 40 H 7.129226 9.157520 9.021925 9.036384 9.976016 41 H 4.920210 7.096111 6.724249 6.583801 7.511685 42 H 5.276453 6.509780 2.258739 3.356428 3.550295 43 H 4.720336 6.964687 3.799635 2.590054 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619984 6.142708 0.000000 10 N 15.690287 14.234346 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819769 15.424139 12 C 1.321338 2.198802 1.341661 7.192428 14.598428 13 C 3.609509 2.431491 1.454543 4.894483 12.337349 14 C 4.487992 2.871648 2.438829 3.775485 11.376921 15 C 4.925929 3.716181 3.271739 3.609201 10.993539 16 C 5.567452 4.213593 4.203587 4.023569 11.138058 17 C 6.151773 5.158412 5.132637 4.816384 11.375278 18 C 6.404282 5.818745 5.492180 5.078667 11.234505 19 C 5.611592 5.280389 4.688488 5.040947 11.465638 20 C 4.706003 4.194289 3.475004 4.543033 11.514182 21 C 5.781611 4.333151 3.758427 2.409430 9.954670 22 C 7.088224 5.394855 5.043147 1.300228 8.874958 23 C 9.193341 7.252293 7.176653 2.307781 7.766708 24 C 9.304810 7.565032 7.249217 1.377644 6.863800 25 C 10.633388 8.977559 8.575959 2.459426 5.388838 26 C 11.809303 10.034612 9.737897 3.740649 4.831591 27 C 13.045126 11.337285 10.973661 4.879266 3.508944 28 C 13.220986 11.686601 11.179082 5.072663 2.596050 29 C 12.191759 10.803107 10.192257 4.226010 3.509945 30 C 10.862981 9.428880 8.851607 2.840323 4.833520 31 C 14.583486 13.095674 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576352 16.185377 33 H 2.151938 3.226383 2.129342 7.331522 14.509817 34 H 5.894291 4.218091 4.477549 4.119750 11.225413 35 H 7.448473 6.903217 6.570963 5.474444 10.937393 36 H 6.026703 4.879635 4.034413 2.564794 9.715325 37 H 10.052086 8.029085 8.068971 3.350892 7.730578 38 H 11.846396 9.943384 9.782234 4.094706 5.635358 39 H 13.955855 12.175949 11.877062 5.844902 3.487276 40 H 12.514663 11.283052 10.572284 4.860808 3.489032 41 H 10.086272 8.803292 8.125975 2.466304 5.652424 42 H 3.931496 3.305284 2.069411 4.941660 12.123973 43 H 4.147421 2.789972 2.085687 5.107580 12.423499 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620611 1.516422 0.000000 15 C 4.651668 4.123903 2.679837 1.556811 0.000000 16 C 5.054773 5.058642 3.892842 2.587048 1.483643 17 C 5.768382 5.749543 4.984888 3.820853 2.456185 18 C 6.323603 5.872418 5.296600 4.363462 2.818346 19 C 5.754450 4.920985 4.476762 3.858978 2.417108 20 C 4.815796 3.857214 3.150639 2.663621 1.473780 21 C 5.482140 4.792813 2.596565 1.471410 1.575564 22 C 6.616662 6.176472 3.879161 2.616941 2.673207 23 C 8.507463 8.404657 6.080720 4.784810 4.870153 24 C 8.802693 8.378486 6.030820 4.829510 4.730006 25 C 10.203441 9.648865 7.307349 6.184193 5.974200 26 C 11.285935 10.868861 8.483715 7.328109 7.195655 27 C 12.579610 12.061601 9.687994 8.579699 8.374969 28 C 12.891501 12.166944 9.866469 8.845751 8.518969 29 C 11.965879 11.099464 8.883860 7.933784 7.525716 30 C 10.599861 9.794757 7.556435 6.563000 6.190477 31 C 14.291731 13.506360 11.228314 10.243969 9.882129 32 H 1.080276 3.135951 4.463152 4.879599 5.419917 33 H 3.151397 1.080335 2.874138 4.065691 4.433455 34 H 5.149549 5.491342 4.171491 2.767694 2.225735 35 H 7.391340 6.921431 6.321635 5.349451 3.795243 36 H 5.952342 4.887293 2.759248 2.183887 2.210241 37 H 9.278939 9.327616 7.024234 5.724511 5.841907 38 H 11.210045 10.980651 8.580026 7.379464 7.366668 39 H 13.431722 13.001122 10.602628 9.474133 9.315750 40 H 12.398651 11.382398 9.272065 8.418290 7.928020 41 H 9.924911 8.984276 6.846235 5.938461 5.481047 42 H 4.144446 2.665439 1.087237 2.176438 2.903290 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052075 3.624842 2.650159 22 C 3.092662 4.135024 4.649208 4.579714 3.878135 23 C 4.718202 5.569413 6.307022 6.611246 6.137378 24 C 4.833706 5.573216 6.001707 6.182357 5.779602 25 C 6.094683 6.660973 6.900994 7.105835 6.849914 26 C 7.172760 7.728053 8.082165 8.395435 8.157434 27 C 8.381272 8.833864 9.055082 9.369148 9.222073 28 C 8.656491 9.010146 9.005445 9.230157 9.168030 29 C 7.798040 8.124732 7.972136 8.083596 8.035586 30 C 6.483534 6.908646 6.851718 6.937829 6.793242 31 C 10.024076 10.306654 10.218884 10.447951 10.453137 32 H 5.582347 6.220309 6.902694 6.486663 5.656860 33 H 5.540230 6.145997 6.023050 4.903288 3.887657 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478591 4.385031 4.368156 3.693213 2.727978 37 H 5.536815 6.330123 7.157631 7.569124 7.140506 38 H 7.225948 7.856042 8.393652 8.769963 8.468458 39 H 9.246981 9.701360 9.994815 10.366144 10.219175 40 H 8.292960 8.531402 8.197597 8.227307 8.255083 41 H 5.928135 6.327339 6.119273 6.070600 5.927828 42 H 4.310609 5.248958 5.263815 4.244436 2.945130 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488541 5.517928 4.953510 3.764532 2.421822 30 C 5.127006 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309967 7.333526 9.053364 9.471164 10.902319 33 H 5.002875 6.454092 8.788194 8.598615 9.772764 34 H 2.964923 3.067704 4.270523 4.687969 6.036513 35 H 4.858432 5.260365 6.671380 6.278342 6.992222 36 H 1.085505 2.130841 4.485783 3.910161 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292700 4.840150 2.723309 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406431 40 H 6.951294 6.156309 5.896650 4.634809 3.406415 41 H 4.470468 3.733070 4.038155 2.675450 2.146507 42 H 2.751656 4.144000 6.479122 6.199310 7.343150 43 H 3.081659 4.108571 6.086775 6.124483 7.397208 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923006 13.244610 13.629711 12.757681 11.381161 33 H 11.050492 12.173452 12.159529 11.018940 9.769875 34 H 6.968424 8.247952 8.695398 7.980262 6.649377 35 H 8.122304 8.979086 8.848460 7.833116 6.839047 36 H 6.261111 7.325509 7.309316 6.224359 4.934108 37 H 2.912922 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601361 9.716031 9.741261 8.657730 7.390706 43 H 8.486323 9.700900 9.954371 9.052005 7.739474 31 32 33 34 35 31 C 0.000000 32 H 15.043808 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092860 5.545553 6.112532 0.000000 35 H 9.976270 7.940913 7.014231 4.185935 0.000000 36 H 8.628584 6.877399 4.862714 3.975741 5.102269 37 H 6.624866 9.745707 9.765941 4.961057 7.463629 38 H 4.587227 11.773289 11.260070 6.861076 8.498213 39 H 2.673160 14.057189 13.151605 9.032937 9.902282 40 H 2.673733 13.235339 11.204416 8.595531 7.992998 41 H 4.601418 10.754057 8.888951 6.245451 6.144807 42 H 11.049352 5.193823 2.567973 4.796048 6.230222 43 H 11.315215 4.804196 3.524024 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610009 2.252487 0.000000 39 H 8.324500 4.699810 2.461204 0.000000 40 H 6.547601 6.332079 4.958371 4.300149 0.000000 41 H 4.131960 4.784575 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828672 10.682513 8.926441 43 H 3.233014 6.967308 8.513343 10.567576 9.494029 41 42 43 41 H 0.000000 42 H 6.576264 0.000000 43 H 7.116812 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266052 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3962347693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000008 -0.000011 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2486 1736. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000645 -0.000000211 -0.000000748 2 9 -0.000000319 0.000000169 0.000000435 3 9 -0.000000828 0.000001405 0.000000544 4 8 0.000000277 0.000000828 -0.000000607 5 1 0.000000283 0.000001228 -0.000000903 6 7 -0.000000482 0.000002753 -0.000000336 7 7 -0.000000067 0.000002078 -0.000000638 8 7 -0.000000266 0.000001898 -0.000000570 9 7 0.000000130 -0.000000575 -0.000000041 10 7 0.000000322 -0.000003432 0.000000819 11 6 -0.000000224 0.000002467 -0.000000630 12 6 -0.000000501 0.000002369 -0.000000097 13 6 -0.000000120 0.000001412 -0.000000354 14 6 0.000000091 0.000001171 -0.000000404 15 6 -0.000000203 0.000000635 0.000000008 16 6 -0.000000291 0.000000486 0.000000070 17 6 -0.000000557 0.000000635 0.000000429 18 6 -0.000000793 0.000000190 0.000000927 19 6 -0.000000888 0.000000688 0.000000898 20 6 -0.000000722 0.000001101 0.000000512 21 6 -0.000000097 0.000000320 0.000000106 22 6 0.000000248 -0.000000109 -0.000000305 23 6 0.000000712 -0.000000881 -0.000000507 24 6 0.000000413 -0.000001049 -0.000000141 25 6 0.000000436 -0.000001522 0.000000021 26 6 0.000000728 -0.000001971 -0.000000161 27 6 0.000000729 -0.000002461 0.000000027 28 6 0.000000349 -0.000002564 0.000000455 29 6 0.000000051 -0.000002057 0.000000659 30 6 0.000000094 -0.000001591 0.000000427 31 6 0.000000400 -0.000003035 0.000000604 32 1 -0.000000115 0.000002660 -0.000000877 33 1 -0.000000737 0.000002427 0.000000011 34 1 0.000000081 0.000000331 -0.000000231 35 1 -0.000000903 0.000000118 0.000001190 36 1 -0.000000217 0.000000479 0.000000077 37 1 0.000000932 -0.000001257 -0.000000772 38 1 0.000000968 -0.000002020 -0.000000490 39 1 0.000000941 -0.000002877 -0.000000144 40 1 -0.000000171 -0.000002049 0.000000948 41 1 -0.000000138 -0.000001172 0.000000600 42 1 -0.000000316 0.000001484 -0.000000111 43 1 0.000000125 0.000001500 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000044 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 79 DE= 2.64D-11 DEPred=-4.69D-11 R=-5.62D-01 Trust test=-5.62D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00211 0.00322 0.01051 0.01062 Eigenvalues --- 0.01308 0.01584 0.01596 0.01665 0.01806 Eigenvalues --- 0.01872 0.01905 0.01983 0.02034 0.02093 Eigenvalues --- 0.02116 0.02145 0.02151 0.02184 0.02203 Eigenvalues --- 0.02210 0.02227 0.02250 0.02382 0.02443 Eigenvalues --- 0.02504 0.02545 0.02589 0.02605 0.02713 Eigenvalues --- 0.03164 0.03321 0.03665 0.04697 0.05356 Eigenvalues --- 0.05842 0.06385 0.06652 0.07080 0.07498 Eigenvalues --- 0.08426 0.09013 0.09379 0.10411 0.12487 Eigenvalues --- 0.13065 0.15140 0.15783 0.15859 0.15995 Eigenvalues --- 0.15999 0.16005 0.16011 0.16073 0.16303 Eigenvalues --- 0.16600 0.16763 0.17800 0.20997 0.21263 Eigenvalues --- 0.22015 0.22307 0.22867 0.23050 0.23882 Eigenvalues --- 0.23978 0.24310 0.24540 0.24738 0.24987 Eigenvalues --- 0.25504 0.25880 0.26171 0.28452 0.29014 Eigenvalues --- 0.29887 0.30338 0.31044 0.32440 0.32997 Eigenvalues --- 0.33351 0.33571 0.34374 0.34855 0.34976 Eigenvalues --- 0.35069 0.35263 0.35269 0.35394 0.35430 Eigenvalues --- 0.35439 0.35549 0.35646 0.35692 0.35997 Eigenvalues --- 0.36222 0.36392 0.39190 0.40867 0.42195 Eigenvalues --- 0.42544 0.44496 0.45554 0.45806 0.46218 Eigenvalues --- 0.46661 0.47775 0.48559 0.48833 0.50495 Eigenvalues --- 0.51319 0.51610 0.52454 0.53572 0.54320 Eigenvalues --- 0.54923 0.56791 0.58423 0.60262 0.60961 Eigenvalues --- 0.65877 0.67764 1.30436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.06365801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66926 0.33074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45708 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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=-8.391633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602466 5.320588 7.275782 2 9 0 -1.119149 7.952056 3.828785 3 9 0 3.884868 9.618821 3.853078 4 8 0 3.103380 5.632189 4.900494 5 1 0 3.261706 5.388479 3.966745 6 7 0 5.284398 7.423973 0.958198 7 7 0 4.383095 6.024201 2.473713 8 7 0 4.961328 7.076807 3.091399 9 7 0 2.044152 7.546160 8.476810 10 7 0 -0.357421 9.391255 15.466291 11 6 0 4.599631 6.279306 1.195781 12 6 0 5.489945 7.900224 2.173463 13 6 0 4.931844 7.178731 4.542067 14 6 0 3.527085 6.935595 5.058857 15 6 0 2.413295 8.014043 4.917154 16 6 0 1.054577 7.524858 4.576890 17 6 0 0.110755 8.382461 4.145519 18 6 0 0.345748 9.813714 4.261786 19 6 0 1.634896 10.188171 4.203241 20 6 0 2.660077 9.353693 4.354603 21 6 0 3.056707 7.588225 6.290874 22 6 0 2.273410 6.928340 7.355948 23 6 0 0.972413 5.537710 8.855431 24 6 0 1.307086 6.770673 9.344713 25 6 0 0.949167 7.317501 10.667130 26 6 0 0.335775 6.520314 11.642491 27 6 0 -0.003963 7.049133 12.877427 28 6 0 0.273127 8.393226 13.154187 29 6 0 0.890721 9.198541 12.191430 30 6 0 1.224847 8.659433 10.958100 31 6 0 -0.076155 8.946289 14.435032 32 1 0 4.250968 5.616862 0.416936 33 1 0 5.997891 8.817135 2.434973 34 1 0 0.823168 6.473141 4.691290 35 1 0 -0.477165 10.450453 4.580980 36 1 0 3.682825 8.380609 6.688901 37 1 0 0.394875 4.755530 9.325776 38 1 0 0.127484 5.474630 11.443584 39 1 0 -0.477789 6.429085 13.629948 40 1 0 1.103583 10.238295 12.413205 41 1 0 1.702974 9.273226 10.204092 42 1 0 5.311354 8.158853 4.820306 43 1 0 5.575019 6.403470 4.967589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826983 4.935595 4.195360 0.000000 5 H 3.702352 5.077682 4.277505 0.977930 0.000000 6 N 7.608727 7.037369 3.893119 4.848611 4.157629 7 N 5.593463 5.985610 3.882290 2.771391 1.972511 8 N 5.645824 6.187245 2.863696 2.968454 2.550569 9 N 2.567242 5.636964 5.391016 4.192289 5.145747 10 N 9.353926 11.750875 12.365901 11.736430 12.702749 11 C 6.846060 6.514234 4.327178 4.047520 3.203413 12 C 6.913803 6.813435 2.889802 4.275087 3.806543 13 C 4.691551 6.141768 2.743156 2.421475 2.515026 14 C 3.350696 4.912613 2.963379 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918332 16 C 3.527465 2.338214 3.594320 2.807937 3.131742 17 C 4.625885 1.340982 3.982215 4.133980 4.350216 18 C 5.554430 2.408149 3.567968 5.049518 5.307783 19 C 5.756294 3.567239 2.347157 4.837311 5.073409 20 C 5.090950 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861278 3.279027 2.400295 3.206631 22 C 1.743979 4.999834 4.701658 2.897950 3.851570 23 C 1.714468 5.955743 7.082471 4.493492 5.400220 24 C 2.543713 6.140664 6.701863 4.926856 5.886726 25 C 3.989449 7.172416 7.768251 6.382398 7.346027 26 C 4.702340 8.075933 9.103393 7.341862 8.292116 27 C 6.078397 9.161705 10.157026 8.677256 9.634449 28 C 6.764902 9.439078 10.052731 9.151891 10.117766 29 C 6.301484 8.690635 8.869592 8.412638 9.369289 30 C 4.984973 7.538026 7.647057 7.027637 7.982918 31 C 8.198680 10.703683 11.319000 10.583011 11.549215 32 H 7.358403 6.777315 5.287416 4.628118 3.692146 33 H 7.414785 7.303652 2.668068 4.959927 4.646366 34 H 2.935179 2.589151 4.468994 2.439330 2.765487 35 H 6.156488 2.686992 4.499865 6.011494 6.322976 36 H 3.746472 5.605611 3.100949 3.329860 4.066978 37 H 2.445413 6.536586 8.110615 5.261906 6.110528 38 H 4.423785 8.104129 9.429106 7.189771 8.107644 39 H 6.777289 9.939496 11.171140 9.469064 10.413652 40 H 7.129225 9.157494 9.021922 9.036384 9.976016 41 H 4.920209 7.096085 6.724246 6.583802 7.511685 42 H 5.276454 6.509781 2.258739 3.356429 3.550295 43 H 4.720336 6.964688 3.799636 2.590053 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619984 6.142708 0.000000 10 N 15.690286 14.234346 13.666884 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192428 14.598428 13 C 3.609509 2.431492 1.454543 4.894484 12.337352 14 C 4.487991 2.871647 2.438829 3.775485 11.376921 15 C 4.925927 3.716179 3.271737 3.609201 10.993537 16 C 5.567450 4.213592 4.203586 4.023567 11.138053 17 C 6.151772 5.158412 5.132637 4.816379 11.375268 18 C 6.404282 5.818744 5.492180 5.078661 11.234493 19 C 5.611591 5.280389 4.688488 5.040943 11.465631 20 C 4.706001 4.194288 3.475004 4.543031 11.514179 21 C 5.781611 4.333150 3.758427 2.409430 9.954670 22 C 7.088223 5.394854 5.043146 1.300228 8.874958 23 C 9.193340 7.252292 7.176652 2.307781 7.766707 24 C 9.304809 7.565031 7.249217 1.377644 6.863799 25 C 10.633387 8.977558 8.575959 2.459426 5.388838 26 C 11.809301 10.034610 9.737895 3.740648 4.831591 27 C 13.045125 11.337284 10.973660 4.879266 3.508944 28 C 13.220985 11.686601 11.179083 5.072663 2.596050 29 C 12.191759 10.803107 10.192260 4.226011 3.509944 30 C 10.862981 9.428881 8.851609 2.840323 4.833520 31 C 14.583486 13.095673 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576351 16.185375 33 H 2.151938 3.226384 2.129342 7.331523 14.509819 34 H 5.894289 4.218088 4.477547 4.119749 11.225409 35 H 7.448473 6.903217 6.570962 5.474436 10.937377 36 H 6.026703 4.879635 4.034413 2.564794 9.715326 37 H 10.052084 8.029084 8.068970 3.350892 7.730577 38 H 11.846393 9.943381 9.782230 4.094704 5.635358 39 H 13.955853 12.175947 11.877060 5.844901 3.487276 40 H 12.514664 11.283053 10.572288 4.860809 3.489032 41 H 10.086273 8.803293 8.125979 2.466306 5.652423 42 H 3.931496 3.305284 2.069411 4.941662 12.123976 43 H 4.147421 2.789972 2.085687 5.107582 12.423504 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620610 1.516421 0.000000 15 C 4.651666 4.123902 2.679837 1.556810 0.000000 16 C 5.054770 5.058641 3.892842 2.587049 1.483643 17 C 5.768381 5.749543 4.984889 3.820853 2.456185 18 C 6.323603 5.872418 5.296600 4.363462 2.818346 19 C 5.754450 4.920985 4.476762 3.858977 2.417108 20 C 4.815795 3.857213 3.150640 2.663621 1.473781 21 C 5.482139 4.792813 2.596565 1.471410 1.575565 22 C 6.616661 6.176471 3.879161 2.616941 2.673207 23 C 8.507462 8.404657 6.080720 4.784810 4.870153 24 C 8.802692 8.378485 6.030821 4.829510 4.730005 25 C 10.203439 9.648865 7.307350 6.184193 5.974199 26 C 11.285933 10.868859 8.483713 7.328107 7.195656 27 C 12.579608 12.061600 9.687993 8.579698 8.374970 28 C 12.891500 12.166944 9.866471 8.845751 8.518968 29 C 11.965878 11.099466 8.883865 7.933785 7.525713 30 C 10.599860 9.794759 7.556440 6.563002 6.190474 31 C 14.291730 13.506361 11.228316 10.243969 9.882128 32 H 1.080276 3.135951 4.463152 4.879599 5.419915 33 H 3.151397 1.080335 2.874138 4.065691 4.433453 34 H 5.149546 5.491340 4.171491 2.767695 2.225735 35 H 7.391339 6.921431 6.321634 5.349450 3.795243 36 H 5.952341 4.887292 2.759249 2.183887 2.210240 37 H 9.278937 9.327615 7.024234 5.724511 5.841907 38 H 11.210043 10.980648 8.580022 7.379461 7.366670 39 H 13.431720 13.001120 10.602626 9.474131 9.315751 40 H 12.398651 11.382401 9.272073 8.418291 7.928015 41 H 9.924910 8.984280 6.846243 5.938464 5.481041 42 H 4.144446 2.665438 1.087237 2.176438 2.903291 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092661 4.135022 4.649204 4.579712 3.878134 23 C 4.718201 5.569411 6.307019 6.611244 6.137377 24 C 4.833704 5.573212 6.001701 6.182353 5.779601 25 C 6.094680 6.660967 6.900987 7.105831 6.849912 26 C 7.172761 7.728054 8.082165 8.395435 8.157434 27 C 8.381273 8.833863 9.055079 9.369147 9.222073 28 C 8.656486 9.010138 9.005434 9.230151 9.168027 29 C 7.798031 8.124717 7.972119 8.083584 8.035580 30 C 6.483525 6.908631 6.851700 6.937817 6.793236 31 C 10.024071 10.306645 10.218873 10.447944 10.453134 32 H 5.582345 6.220308 6.902694 6.486663 5.656859 33 H 5.540230 6.145997 6.023050 4.903288 3.887657 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368153 3.693210 2.727976 37 H 5.536814 6.330120 7.157627 7.569122 7.140505 38 H 7.225955 7.856050 8.393659 8.769967 8.468460 39 H 9.246984 9.701363 9.994817 10.366145 10.219176 40 H 8.292948 8.531381 8.197573 8.227291 8.255075 41 H 5.928121 6.327317 6.119247 6.070583 5.927820 42 H 4.310610 5.248959 5.263815 4.244437 2.945130 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131788 3.772280 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705962 4.230996 32 H 6.309966 7.333525 9.053363 9.471163 10.902317 33 H 5.002875 6.454092 8.788193 8.598615 9.772764 34 H 2.964924 3.067704 4.270523 4.687968 6.036512 35 H 4.858429 5.260361 6.671375 6.278335 6.992212 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227896 6.868873 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733071 4.038154 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199312 7.343153 43 H 3.081659 4.108572 6.086776 6.124485 7.397211 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923005 13.244608 13.629709 12.757679 11.381159 33 H 11.050490 12.173451 12.159530 11.018943 9.769878 34 H 6.968426 8.247953 8.695395 7.980255 6.649370 35 H 8.122303 8.979083 8.848446 7.833093 6.839025 36 H 6.261109 7.325509 7.309318 6.224362 4.934112 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601360 9.716031 9.741264 8.657737 7.390713 43 H 8.486321 9.700900 9.954375 9.052014 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092857 5.545550 6.112531 0.000000 35 H 9.976255 7.940913 7.014230 4.185935 0.000000 36 H 8.628585 6.877399 4.862714 3.975741 5.102265 37 H 6.624865 9.745705 9.765941 4.961056 7.463624 38 H 4.587227 11.773288 11.260066 6.861083 8.498220 39 H 2.673160 14.057187 13.151603 9.032941 9.902283 40 H 2.673733 13.235337 11.204421 8.595521 7.992967 41 H 4.601417 10.754055 8.888956 6.245440 6.144775 42 H 11.049356 5.193823 2.567973 4.796049 6.230222 43 H 11.315219 4.804196 3.524024 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610005 2.252491 0.000000 39 H 8.324498 4.699811 2.461204 0.000000 40 H 6.547606 6.332077 4.958371 4.300149 0.000000 41 H 4.131966 4.784574 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828667 10.682511 8.926451 43 H 3.233016 6.967309 8.513336 10.567573 9.494042 41 42 43 41 H 0.000000 42 H 6.576275 0.000000 43 H 7.116826 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266054 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965099675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000007 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3151 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1788 1277. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000624 -0.000000245 -0.000000669 2 9 -0.000000348 0.000000186 0.000000442 3 9 -0.000000801 0.000001450 0.000000488 4 8 0.000000322 0.000000934 -0.000000760 5 1 0.000000273 0.000001233 -0.000000807 6 7 -0.000000454 0.000002749 -0.000000369 7 7 -0.000000044 0.000002092 -0.000000705 8 7 -0.000000188 0.000001918 -0.000000476 9 7 0.000000162 -0.000000554 -0.000000018 10 7 0.000000349 -0.000003440 0.000000817 11 6 -0.000000215 0.000002433 -0.000000626 12 6 -0.000000579 0.000002394 -0.000000154 13 6 -0.000000114 0.000001478 -0.000000418 14 6 -0.000000026 0.000000880 -0.000000294 15 6 -0.000000264 0.000000793 0.000000146 16 6 -0.000000215 0.000000490 0.000000069 17 6 -0.000000471 0.000000377 0.000000425 18 6 -0.000000806 0.000000417 0.000000889 19 6 -0.000000891 0.000000738 0.000000898 20 6 -0.000000734 0.000000929 0.000000544 21 6 -0.000000046 0.000000432 -0.000000107 22 6 0.000000214 -0.000000118 -0.000000268 23 6 0.000000698 -0.000000917 -0.000000550 24 6 0.000000396 -0.000001029 -0.000000136 25 6 0.000000418 -0.000001535 0.000000020 26 6 0.000000717 -0.000001987 -0.000000230 27 6 0.000000646 -0.000002617 -0.000000021 28 6 0.000000395 -0.000002555 0.000000391 29 6 0.000000176 -0.000001988 0.000000557 30 6 0.000000120 -0.000001623 0.000000413 31 6 0.000000305 -0.000002946 0.000000841 32 1 -0.000000118 0.000002643 -0.000000853 33 1 -0.000000720 0.000002427 0.000000044 34 1 0.000000072 0.000000384 -0.000000241 35 1 -0.000000939 0.000000087 0.000001178 36 1 -0.000000224 0.000000445 0.000000128 37 1 0.000000946 -0.000001234 -0.000000760 38 1 0.000000932 -0.000001979 -0.000000505 39 1 0.000000887 -0.000002853 -0.000000121 40 1 -0.000000132 -0.000002057 0.000000996 41 1 -0.000000095 -0.000001199 0.000000612 42 1 -0.000000345 0.000001465 -0.000000101 43 1 0.000000114 0.000001501 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003440 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000036 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 80 DE= 1.23D-11 DEPred=-8.39D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00246 0.00325 0.00985 0.01073 Eigenvalues --- 0.01315 0.01572 0.01587 0.01663 0.01806 Eigenvalues --- 0.01874 0.01906 0.01983 0.02035 0.02093 Eigenvalues --- 0.02116 0.02146 0.02152 0.02186 0.02204 Eigenvalues --- 0.02210 0.02225 0.02254 0.02375 0.02445 Eigenvalues --- 0.02503 0.02538 0.02575 0.02601 0.02710 Eigenvalues --- 0.03070 0.03320 0.03619 0.04790 0.05332 Eigenvalues --- 0.05851 0.06407 0.06664 0.07099 0.07468 Eigenvalues --- 0.08393 0.08928 0.09331 0.10309 0.12228 Eigenvalues --- 0.13135 0.15130 0.15745 0.15822 0.15995 Eigenvalues --- 0.16001 0.16005 0.16011 0.16083 0.16311 Eigenvalues --- 0.16573 0.16733 0.17816 0.20801 0.21224 Eigenvalues --- 0.22002 0.22303 0.22840 0.23065 0.23848 Eigenvalues --- 0.23977 0.24309 0.24506 0.24742 0.24986 Eigenvalues --- 0.25525 0.25966 0.26240 0.28434 0.28935 Eigenvalues --- 0.29724 0.29929 0.30704 0.32398 0.32536 Eigenvalues --- 0.33353 0.33467 0.34382 0.34871 0.34958 Eigenvalues --- 0.35070 0.35270 0.35271 0.35396 0.35423 Eigenvalues --- 0.35438 0.35555 0.35647 0.35690 0.35990 Eigenvalues --- 0.36219 0.36347 0.39142 0.40657 0.42136 Eigenvalues --- 0.42529 0.44155 0.45648 0.45910 0.46143 Eigenvalues --- 0.46632 0.47799 0.48325 0.48856 0.50107 Eigenvalues --- 0.51020 0.51530 0.52455 0.53530 0.54478 Eigenvalues --- 0.54999 0.56787 0.58426 0.60334 0.60784 Eigenvalues --- 0.65802 0.67623 1.30445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.12278193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10438697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97738 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.496738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602463 5.320588 7.275784 2 9 0 -1.119152 7.952025 3.828767 3 9 0 3.884852 9.618825 3.853073 4 8 0 3.103384 5.632191 4.900493 5 1 0 3.261717 5.388479 3.966747 6 7 0 5.284408 7.423982 0.958202 7 7 0 4.383109 6.024206 2.473718 8 7 0 4.961331 7.076818 3.091403 9 7 0 2.044148 7.546162 8.476811 10 7 0 -0.357399 9.391255 15.466301 11 6 0 4.599647 6.279309 1.195786 12 6 0 5.489945 7.900236 2.173467 13 6 0 4.931841 7.178744 4.542070 14 6 0 3.527082 6.935598 5.058857 15 6 0 2.413286 8.014042 4.917152 16 6 0 1.054572 7.524846 4.576884 17 6 0 0.110747 8.382440 4.145504 18 6 0 0.345730 9.813696 4.261764 19 6 0 1.634876 10.188161 4.203225 20 6 0 2.660061 9.353691 4.354596 21 6 0 3.056698 7.588229 6.290872 22 6 0 2.273405 6.928342 7.355948 23 6 0 0.972412 5.537710 8.855433 24 6 0 1.307084 6.770674 9.344715 25 6 0 0.949168 7.317501 10.667132 26 6 0 0.335733 6.520328 11.642478 27 6 0 -0.003999 7.049147 12.877415 28 6 0 0.273139 8.393226 13.154194 29 6 0 0.890775 9.198528 12.191452 30 6 0 1.224895 8.659420 10.958121 31 6 0 -0.076138 8.946289 14.435041 32 1 0 4.250992 5.616861 0.416942 33 1 0 5.997884 8.817151 2.434978 34 1 0 0.823170 6.473128 4.691289 35 1 0 -0.477191 10.450430 4.580949 36 1 0 3.682813 8.380614 6.688900 37 1 0 0.394880 4.755528 9.325782 38 1 0 0.127401 5.474655 11.443557 39 1 0 -0.477859 6.429110 13.629924 40 1 0 1.103675 10.238271 12.413242 41 1 0 1.703054 9.273203 10.204125 42 1 0 5.311342 8.158869 4.820311 43 1 0 5.575020 6.403488 4.967596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119919 0.000000 3 F 5.949713 5.274359 0.000000 4 O 2.826989 4.935590 4.195358 0.000000 5 H 3.702359 5.077679 4.277504 0.977930 0.000000 6 N 7.608733 7.037368 3.893119 4.848612 4.157630 7 N 5.593470 5.985610 3.882289 2.771391 1.972512 8 N 5.645829 6.187243 2.863695 2.968455 2.550569 9 N 2.567242 5.636977 5.391018 4.192292 5.145750 10 N 9.353927 11.750908 12.365902 11.736434 12.702754 11 C 6.846067 6.514233 4.327178 4.047520 3.203414 12 C 6.913808 6.813433 2.889801 4.275088 3.806544 13 C 4.691555 6.141765 2.743155 2.421476 2.515026 14 C 3.350698 4.912610 2.963380 1.379663 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918336 16 C 3.527463 2.338213 3.594319 2.807935 3.131744 17 C 4.625885 1.340981 3.982214 4.133976 4.350215 18 C 5.554432 2.408149 3.567967 5.049517 5.307783 19 C 5.756296 3.567239 2.347156 4.837310 5.073409 20 C 5.090950 4.064925 1.349790 3.787361 4.029308 21 C 2.868283 4.861279 3.279028 2.400296 3.206632 22 C 1.743979 4.999838 4.701658 2.897953 3.851574 23 C 1.714468 5.955748 7.082472 4.493498 5.400226 24 C 2.543713 6.140676 6.701864 4.926860 5.886731 25 C 3.989449 7.172434 7.768252 6.382402 7.346032 26 C 4.702340 8.075923 9.103392 7.341869 8.292124 27 C 6.078397 9.161702 10.157025 8.677263 9.634456 28 C 6.764903 9.439106 10.052732 9.151895 10.117771 29 C 6.301485 8.690690 8.869595 8.412639 9.369291 30 C 4.984974 7.538080 7.647060 7.027638 7.982920 31 C 8.198681 10.703714 11.319001 10.583015 11.549219 32 H 7.358410 6.777314 5.287416 4.628117 3.692145 33 H 7.414788 7.303650 2.668067 4.959927 4.646366 34 H 2.935176 2.589150 4.468994 2.439327 2.765490 35 H 6.156490 2.686990 4.499865 6.011494 6.322975 36 H 3.746472 5.605615 3.100952 3.329861 4.066978 37 H 2.445412 6.536594 8.110616 5.261911 6.110535 38 H 4.423785 8.104090 9.429105 7.189783 8.107654 39 H 6.777290 9.939477 11.171139 9.469073 10.413661 40 H 7.129227 9.157570 9.021926 9.036383 9.976016 41 H 4.920210 7.096164 6.724251 6.583799 7.511684 42 H 5.276454 6.509777 2.258737 3.356428 3.550295 43 H 4.720341 6.964685 3.799634 2.590055 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619986 6.142708 0.000000 10 N 15.690286 14.234348 13.666880 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819770 15.424140 12 C 1.321338 2.198801 1.341661 7.192428 14.598424 13 C 3.609509 2.431491 1.454543 4.894481 12.337345 14 C 4.487993 2.871648 2.438830 3.775485 11.376921 15 C 4.925931 3.716184 3.271740 3.609202 10.993541 16 C 5.567454 4.213595 4.203588 4.023573 11.138067 17 C 6.151772 5.158412 5.132636 4.816391 11.375294 18 C 6.404280 5.818744 5.492179 5.078676 11.234522 19 C 5.611590 5.280389 4.688487 5.040953 11.465649 20 C 4.706003 4.194290 3.475004 4.543035 11.514186 21 C 5.781612 4.333151 3.758427 2.409430 9.954670 22 C 7.088226 5.394857 5.043148 1.300228 8.874959 23 C 9.193345 7.252298 7.176655 2.307780 7.766709 24 C 9.304812 7.565035 7.249219 1.377644 6.863800 25 C 10.633390 8.977561 8.575959 2.459426 5.388839 26 C 11.809307 10.034618 9.737902 3.740651 4.831591 27 C 13.045129 11.337290 10.973665 4.879268 3.508944 28 C 13.220986 11.686603 11.179081 5.072663 2.596050 29 C 12.191757 10.803105 10.192251 4.226008 3.509945 30 C 10.862980 9.428879 8.851601 2.840320 4.833521 31 C 14.583486 13.095675 12.551858 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576354 16.185380 33 H 2.151938 3.226383 2.129341 7.331520 14.509811 34 H 5.894294 4.218094 4.477550 4.119753 11.225422 35 H 7.448470 6.903217 6.570961 5.474455 10.937417 36 H 6.026704 4.879635 4.034412 2.564792 9.715321 37 H 10.052090 8.029090 8.068974 3.350892 7.730580 38 H 11.846403 9.943393 9.782243 4.094709 5.635357 39 H 13.955860 12.175955 11.877068 5.844904 3.487276 40 H 12.514659 11.283048 10.572274 4.860806 3.489032 41 H 10.086268 8.803288 8.125964 2.466299 5.652424 42 H 3.931497 3.305284 2.069412 4.941655 12.123964 43 H 4.147421 2.789971 2.085686 5.107578 12.423492 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062564 3.620612 1.516422 0.000000 15 C 4.651671 4.123905 2.679837 1.556811 0.000000 16 C 5.054775 5.058643 3.892841 2.587048 1.483643 17 C 5.768381 5.749541 4.984887 3.820852 2.456185 18 C 6.323601 5.872416 5.296599 4.363463 2.818347 19 C 5.754449 4.920984 4.476761 3.858979 2.417108 20 C 4.815797 3.857214 3.150639 2.663622 1.473780 21 C 5.482140 4.792814 2.596564 1.471410 1.575564 22 C 6.616664 6.176473 3.879161 2.616942 2.673207 23 C 8.507467 8.404660 6.080721 4.784811 4.870153 24 C 8.802696 8.378487 6.030819 4.829511 4.730006 25 C 10.203443 9.648865 7.307347 6.184193 5.974201 26 C 11.285939 10.868864 8.483720 7.328112 7.195652 27 C 12.579613 12.061604 9.687997 8.579702 8.374967 28 C 12.891503 12.166942 9.866466 8.845751 8.518971 29 C 11.965879 11.099457 8.883850 7.933781 7.525722 30 C 10.599861 9.794751 7.556425 6.562998 6.190483 31 C 14.291733 13.506358 11.228309 10.243969 9.882131 32 H 1.080276 3.135951 4.463151 4.879599 5.419920 33 H 3.151397 1.080335 2.874138 4.065692 4.433455 34 H 5.149552 5.491343 4.171490 2.767693 2.225735 35 H 7.391337 6.921429 6.321635 5.349452 3.795244 36 H 5.952342 4.887292 2.759247 2.183887 2.210241 37 H 9.278944 9.327619 7.024235 5.724512 5.841908 38 H 11.210052 10.980659 8.580039 7.379470 7.366662 39 H 13.431727 13.001127 10.602636 9.474137 9.315745 40 H 12.398650 11.382388 9.272049 8.418285 7.928028 41 H 9.924909 8.984267 6.846217 5.938456 5.481058 42 H 4.144446 2.665440 1.087237 2.176437 2.903288 43 H 3.897861 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751294 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729880 4.052078 3.624845 2.650159 22 C 3.092663 4.135027 4.649212 4.579717 3.878136 23 C 4.718203 5.569416 6.307027 6.611248 6.137378 24 C 4.833710 5.573223 6.001714 6.182361 5.779604 25 C 6.094688 6.660982 6.901005 7.105842 6.849916 26 C 7.172754 7.728047 8.082160 8.395431 8.157431 27 C 8.381269 8.833862 9.055081 9.369147 9.222071 28 C 8.656498 9.010160 9.005460 9.230166 9.168032 29 C 7.798057 8.124761 7.972168 8.083616 8.035594 30 C 6.483552 6.908675 6.851750 6.937850 6.793251 31 C 10.024084 10.306669 10.218901 10.447961 10.453140 32 H 5.582350 6.220308 6.902692 6.486662 5.656861 33 H 5.540230 6.145996 6.023048 4.903286 3.887657 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385034 4.368162 3.693218 2.727981 37 H 5.536817 6.330127 7.157636 7.569127 7.140507 38 H 7.225934 7.856021 8.393634 8.769950 8.468450 39 H 9.246973 9.701349 9.994805 10.366136 10.219170 40 H 8.292984 8.531442 8.197642 8.227336 8.255095 41 H 5.928163 6.327384 6.119323 6.070634 5.927844 42 H 4.310606 5.248956 5.263813 4.244435 2.945128 43 H 4.673815 5.869444 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778420 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309967 7.333528 9.053369 9.471168 10.902322 33 H 5.002874 6.454092 8.788194 8.598614 9.772761 34 H 2.964922 3.067704 4.270524 4.687972 6.036518 35 H 4.858437 5.260371 6.671385 6.278352 6.992236 36 H 1.085505 2.130840 4.485782 3.910160 4.942606 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292705 4.840153 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068889 4.654643 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406416 41 H 4.470463 3.733067 4.038157 2.675449 2.146506 42 H 2.751654 4.143997 6.479120 6.199307 7.343146 43 H 3.081658 4.108571 6.086777 6.124482 7.397205 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923010 13.244614 13.629714 12.757684 11.381163 33 H 11.050494 12.173453 12.159524 11.018930 9.769866 34 H 6.968418 8.247949 8.695405 7.980277 6.649394 35 H 8.122299 8.979086 8.848480 7.833157 6.839088 36 H 6.261113 7.325511 7.309313 6.224351 4.934100 37 H 2.912920 4.246633 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601364 9.716032 9.741254 8.657715 7.390691 43 H 8.486332 9.700906 9.954365 9.051989 7.739458 31 32 33 34 35 31 C 0.000000 32 H 15.043811 0.000000 33 H 13.450351 4.167248 0.000000 34 H 10.092868 5.545557 6.112532 0.000000 35 H 9.976293 7.940910 7.014228 4.185934 0.000000 36 H 8.628580 6.877399 4.862713 3.975740 5.102277 37 H 6.624867 9.745713 9.765942 4.961059 7.463635 38 H 4.587226 11.773294 11.260078 6.861061 8.498191 39 H 2.673160 14.057193 13.151609 9.032929 9.902270 40 H 2.673733 13.235341 11.204402 8.595553 7.993057 41 H 4.601418 10.754058 8.888937 6.245476 6.144871 42 H 11.049344 5.193824 2.567974 4.796045 6.230221 43 H 11.315208 4.804194 3.524023 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559217 0.000000 38 H 6.610016 2.252479 0.000000 39 H 8.324504 4.699808 2.461204 0.000000 40 H 6.547590 6.332083 4.958370 4.300148 0.000000 41 H 4.131944 4.784579 4.295095 4.957958 2.484111 42 H 2.488554 7.486895 8.828682 10.682518 8.926420 43 H 3.233012 6.967310 8.513363 10.567589 9.494005 41 42 43 41 H 0.000000 42 H 6.576240 0.000000 43 H 7.116784 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266047 0.0637124 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3958278113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000025 -0.000021 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2863 541. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 325. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000773 -0.000000086 -0.000000845 2 9 -0.000000589 0.000000094 0.000000311 3 9 -0.000000989 0.000001386 0.000000654 4 8 0.000000173 0.000000696 -0.000000092 5 1 0.000000337 0.000001225 -0.000001232 6 7 -0.000000714 0.000002510 -0.000000215 7 7 -0.000000172 0.000002092 -0.000000643 8 7 -0.000000450 0.000001692 -0.000000604 9 7 0.000000122 -0.000000561 -0.000000080 10 7 0.000000379 -0.000003538 0.000000609 11 6 -0.000000101 0.000002425 -0.000000812 12 6 -0.000000297 0.000002633 0.000000122 13 6 -0.000000060 0.000001351 -0.000000141 14 6 0.000000245 0.000001620 -0.000000692 15 6 -0.000000546 0.000000279 -0.000000118 16 6 -0.000000185 0.000000333 0.000000172 17 6 -0.000000264 0.000000969 0.000000550 18 6 -0.000000854 -0.000000075 0.000000942 19 6 -0.000001102 0.000000638 0.000000919 20 6 -0.000000200 0.000001317 0.000000335 21 6 -0.000000162 0.000000211 0.000000359 22 6 0.000000236 -0.000000139 -0.000000334 23 6 0.000000618 -0.000000937 -0.000000386 24 6 0.000000533 -0.000001073 -0.000000308 25 6 0.000000414 -0.000001572 0.000000119 26 6 0.000000649 -0.000001945 -0.000000007 27 6 0.000000821 -0.000002556 -0.000000175 28 6 0.000000409 -0.000002535 0.000000325 29 6 0.000000039 -0.000002163 0.000000640 30 6 0.000000129 -0.000001392 0.000000496 31 6 0.000000335 -0.000002858 0.000000876 32 1 -0.000000075 0.000002721 -0.000000891 33 1 -0.000000750 0.000002498 -0.000000091 34 1 0.000000102 0.000000426 -0.000000218 35 1 -0.000000895 0.000000262 0.000001200 36 1 -0.000000208 0.000000504 -0.000000036 37 1 0.000000893 -0.000001304 -0.000000802 38 1 0.000000931 -0.000002064 -0.000000502 39 1 0.000000900 -0.000002935 -0.000000117 40 1 -0.000000158 -0.000002000 0.000000931 41 1 -0.000000157 -0.000001148 0.000000627 42 1 -0.000000244 0.000001482 -0.000000157 43 1 0.000000134 0.000001517 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000101 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 81 DE= -2.36D-11 DEPred=-1.50D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00205 0.00220 0.00330 0.01031 0.01059 Eigenvalues --- 0.01307 0.01586 0.01594 0.01663 0.01806 Eigenvalues --- 0.01873 0.01906 0.01982 0.02033 0.02093 Eigenvalues --- 0.02116 0.02145 0.02152 0.02185 0.02204 Eigenvalues --- 0.02210 0.02227 0.02253 0.02370 0.02443 Eigenvalues --- 0.02504 0.02543 0.02593 0.02602 0.02713 Eigenvalues --- 0.03134 0.03320 0.03644 0.04715 0.05352 Eigenvalues --- 0.05854 0.06413 0.06654 0.07069 0.07494 Eigenvalues --- 0.08398 0.09014 0.09332 0.10402 0.12400 Eigenvalues --- 0.13092 0.15215 0.15765 0.15853 0.15995 Eigenvalues --- 0.16000 0.16004 0.16009 0.16068 0.16313 Eigenvalues --- 0.16514 0.16873 0.17804 0.20915 0.21276 Eigenvalues --- 0.22009 0.22300 0.22855 0.23060 0.23881 Eigenvalues --- 0.23978 0.24324 0.24517 0.24744 0.24984 Eigenvalues --- 0.25532 0.25827 0.26150 0.28466 0.29070 Eigenvalues --- 0.29882 0.30295 0.30823 0.32471 0.32826 Eigenvalues --- 0.33363 0.33706 0.34354 0.34875 0.34980 Eigenvalues --- 0.35068 0.35260 0.35274 0.35393 0.35433 Eigenvalues --- 0.35439 0.35540 0.35649 0.35696 0.35991 Eigenvalues --- 0.36226 0.36495 0.39224 0.40405 0.42136 Eigenvalues --- 0.42530 0.44484 0.45634 0.45831 0.46266 Eigenvalues --- 0.46647 0.47794 0.48593 0.48859 0.50386 Eigenvalues --- 0.51193 0.51533 0.52468 0.53544 0.54320 Eigenvalues --- 0.55138 0.56798 0.58379 0.60515 0.60922 Eigenvalues --- 0.65979 0.67676 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.01215689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05474769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88739 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 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0.00001 1.18584 D78 -1.96862 0.00000 0.00000 0.00001 0.00001 -1.96862 D79 -2.74630 0.00000 0.00000 0.00000 0.00000 -2.74630 D80 0.38242 0.00000 0.00000 0.00000 0.00000 0.38243 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00760 D85 -3.01287 0.00000 0.00000 0.00006 0.00006 -3.01281 D86 0.12955 0.00000 0.00000 0.00006 0.00006 0.12961 D87 0.13707 0.00000 0.00000 0.00006 0.00006 0.13713 D88 -3.00370 0.00000 0.00000 0.00006 0.00006 -3.00364 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 0.00001 0.00001 0.01755 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12486 -0.00000 0.00000 0.00001 0.00001 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.845921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602474 5.320583 7.275784 2 9 0 -1.119144 7.952067 3.828794 3 9 0 3.884879 9.618820 3.853091 4 8 0 3.103381 5.632186 4.900495 5 1 0 3.261700 5.388477 3.966745 6 7 0 5.284387 7.423978 0.958194 7 7 0 4.383078 6.024205 2.473708 8 7 0 4.961323 7.076805 3.091395 9 7 0 2.044158 7.546157 8.476811 10 7 0 -0.357442 9.391264 15.466279 11 6 0 4.599612 6.279314 1.195776 12 6 0 5.489942 7.900221 2.173461 13 6 0 4.931847 7.178722 4.542064 14 6 0 3.527090 6.935591 5.058858 15 6 0 2.413301 8.014041 4.917157 16 6 0 1.054581 7.524860 4.576894 17 6 0 0.110761 8.382467 4.145527 18 6 0 0.345759 9.813719 4.261799 19 6 0 1.634908 10.188174 4.203251 20 6 0 2.660086 9.353693 4.354611 21 6 0 3.056715 7.588220 6.290876 22 6 0 2.273418 6.928336 7.355950 23 6 0 0.972420 5.537706 8.855432 24 6 0 1.307091 6.770670 9.344714 25 6 0 0.949168 7.317500 10.667128 26 6 0 0.335792 6.520309 11.642496 27 6 0 -0.003951 7.049130 12.877429 28 6 0 0.273118 8.393229 13.154181 29 6 0 0.890697 9.198548 12.191418 30 6 0 1.224828 8.659438 10.958090 31 6 0 -0.076170 8.946295 14.435024 32 1 0 4.250941 5.616878 0.416929 33 1 0 5.997894 8.817129 2.434972 34 1 0 0.823171 6.473143 4.691293 35 1 0 -0.477151 10.450459 4.580997 36 1 0 3.682834 8.380604 6.688902 37 1 0 0.394879 4.755527 9.325776 38 1 0 0.127518 5.474620 11.443596 39 1 0 -0.477765 6.429079 13.629955 40 1 0 1.103543 10.238307 12.413186 41 1 0 1.702943 9.273235 10.204078 42 1 0 5.311365 8.158840 4.820306 43 1 0 5.575020 6.403455 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949709 5.274363 0.000000 4 O 2.826979 4.935596 4.195361 0.000000 5 H 3.702347 5.077678 4.277508 0.977930 0.000000 6 N 7.608724 7.037360 3.893120 4.848613 4.157632 7 N 5.593459 5.985596 3.882288 2.771390 1.972511 8 N 5.645820 6.187238 2.863696 2.968454 2.550570 9 N 2.567242 5.636959 5.391008 4.192287 5.145744 10 N 9.353926 11.750853 12.365889 11.736429 12.702747 11 C 6.846057 6.514220 4.327178 4.047521 3.203415 12 C 6.913800 6.813430 2.889803 4.275087 3.806545 13 C 4.691549 6.141768 2.743156 2.421474 2.515027 14 C 3.350695 4.912613 2.963377 1.379664 1.912251 15 C 3.670869 3.696829 2.423447 2.479863 2.918329 16 C 3.527468 2.338214 3.594321 2.807937 3.131738 17 C 4.625889 1.340982 3.982217 4.133981 4.350213 18 C 5.554431 2.408149 3.567968 5.049517 5.307780 19 C 5.756297 3.567240 2.347157 4.837313 5.073409 20 C 5.090950 4.064926 1.349790 3.787363 4.029307 21 C 2.868281 4.861279 3.279023 2.400294 3.206630 22 C 1.743978 4.999833 4.701652 2.897948 3.851568 23 C 1.714468 5.955742 7.082466 4.493490 5.400216 24 C 2.543713 6.140659 6.701856 4.926853 5.886723 25 C 3.989449 7.172406 7.768242 6.382396 7.346024 26 C 4.702340 8.075934 9.103385 7.341858 8.292113 27 C 6.078397 9.161700 10.157017 8.677253 9.634445 28 C 6.764902 9.439061 10.052719 9.151889 10.117763 29 C 6.301484 8.690607 8.869580 8.412637 9.369287 30 C 4.984972 7.538000 7.647045 7.027636 7.982915 31 C 8.198680 10.703663 11.318989 10.583010 11.549212 32 H 7.358401 6.777296 5.287415 4.628120 3.692149 33 H 7.414783 7.303650 2.668071 4.959927 4.646369 34 H 2.935184 2.589152 4.468996 2.439330 2.765483 35 H 6.156488 2.686992 4.499864 6.011493 6.322972 36 H 3.746472 5.605609 3.100939 3.329860 4.066978 37 H 2.445413 6.536585 8.110611 5.261903 6.110524 38 H 4.423786 8.104142 9.429100 7.189767 8.107639 39 H 6.777290 9.939498 11.171132 9.469061 10.413649 40 H 7.129225 9.157457 9.021908 9.036384 9.976014 41 H 4.920209 7.096049 6.724232 6.583802 7.511683 42 H 5.276452 6.509785 2.258740 3.356428 3.550296 43 H 4.720333 6.964687 3.799636 2.590049 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619980 6.142707 0.000000 10 N 15.690283 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192427 14.598428 13 C 3.609509 2.431492 1.454543 4.894486 12.337358 14 C 4.487990 2.871644 2.438827 3.775484 11.376921 15 C 4.925920 3.716169 3.271732 3.609199 10.993532 16 C 5.567443 4.213579 4.203580 4.023564 11.138042 17 C 6.151763 5.158398 5.132630 4.816374 11.375250 18 C 6.404273 5.818731 5.492173 5.078653 11.234471 19 C 5.611584 5.280379 4.688484 5.040937 11.465615 20 C 4.705996 4.194280 3.474999 4.543026 11.514168 21 C 5.781609 4.333147 3.758425 2.409430 9.954670 22 C 7.088221 5.394850 5.043144 1.300228 8.874958 23 C 9.193337 7.252288 7.176650 2.307781 7.766707 24 C 9.304806 7.565027 7.249216 1.377644 6.863799 25 C 10.633384 8.977555 8.575958 2.459426 5.388838 26 C 11.809298 10.034606 9.737893 3.740647 4.831591 27 C 13.045122 11.337280 10.973659 4.879265 3.508945 28 C 13.220982 11.686597 11.179083 5.072662 2.596051 29 C 12.191756 10.803105 10.192262 4.226011 3.509944 30 C 10.862978 9.428878 8.851611 2.840324 4.833520 31 C 14.583483 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129343 7.331522 14.509821 34 H 5.894282 4.218077 4.477542 4.119747 11.225400 35 H 7.448464 6.903204 6.570956 5.474426 10.937349 36 H 6.026700 4.879633 4.034413 2.564796 9.715329 37 H 10.052082 8.029080 8.068968 3.350892 7.730577 38 H 11.846389 9.943377 9.782225 4.094702 5.635359 39 H 13.955850 12.175943 11.877057 5.844900 3.487278 40 H 12.514661 11.283051 10.572292 4.860810 3.489031 41 H 10.086270 8.803291 8.125983 2.466308 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123985 43 H 4.147420 2.789972 2.085687 5.107589 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620609 1.516421 0.000000 15 C 4.651656 4.123898 2.679837 1.556810 0.000000 16 C 5.054759 5.058636 3.892842 2.587049 1.483643 17 C 5.768367 5.749537 4.984889 3.820854 2.456184 18 C 6.323589 5.872413 5.296599 4.363460 2.818344 19 C 5.754439 4.920981 4.476763 3.858978 2.417109 20 C 4.815786 3.857210 3.150640 2.663620 1.473781 21 C 5.482136 4.792812 2.596566 1.471410 1.575566 22 C 6.616657 6.176469 3.879162 2.616941 2.673207 23 C 8.507458 8.404654 6.080719 4.784809 4.870152 24 C 8.802688 8.378484 6.030822 4.829509 4.730004 25 C 10.203435 9.648863 7.307353 6.184192 5.974197 26 C 11.285929 10.868856 8.483712 7.328106 7.195656 27 C 12.579604 12.061598 9.687994 8.579697 8.374969 28 C 12.891495 12.166943 9.866476 8.845750 8.518963 29 C 11.965873 11.099466 8.883874 7.933786 7.525706 30 C 10.599855 9.794759 7.556448 6.563002 6.190467 31 C 14.291725 13.506361 11.228322 10.243969 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419904 33 H 3.151397 1.080335 2.874138 4.065690 4.433452 34 H 5.149536 5.491336 4.171491 2.767696 2.225735 35 H 7.391326 6.921426 6.321633 5.349448 3.795241 36 H 5.952338 4.887291 2.759252 2.183887 2.210240 37 H 9.278934 9.327613 7.024234 5.724510 5.841906 38 H 11.210039 10.980643 8.580017 7.379459 7.366673 39 H 13.431716 13.001117 10.602625 9.474130 9.315752 40 H 12.398645 11.382403 9.272084 8.418293 7.928006 41 H 9.924905 8.984282 6.846255 5.938466 5.481032 42 H 4.144445 2.665437 1.087237 2.176439 2.903295 43 H 3.897862 3.170905 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636340 3.729879 4.052071 3.624841 2.650157 22 C 3.092662 4.135021 4.649201 4.579711 3.878132 23 C 4.718201 5.569410 6.307016 6.611243 6.137375 24 C 4.833702 5.573208 6.001694 6.182349 5.779596 25 C 6.094675 6.660959 6.900975 7.105823 6.849905 26 C 7.172762 7.728054 8.082162 8.395434 8.157431 27 C 8.381271 8.833859 9.055072 9.369142 9.222069 28 C 8.656478 9.010124 9.005417 9.230138 9.168018 29 C 7.798017 8.124694 7.972092 8.083564 8.035568 30 C 6.483511 6.908609 6.851675 6.937799 6.793225 31 C 10.024061 10.306629 10.218853 10.447929 10.453124 32 H 5.582331 6.220291 6.902677 6.486649 5.656849 33 H 5.540228 6.145996 6.023049 4.903287 3.887657 34 H 1.082934 2.109717 3.401739 3.833870 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331127 36 H 3.478589 4.385027 4.368147 3.693206 2.727972 37 H 5.536813 6.330119 7.157624 7.569121 7.140503 38 H 7.225962 7.856060 8.393665 8.769972 8.468460 39 H 9.246986 9.701365 9.994815 10.366144 10.219173 40 H 8.292929 8.531351 8.197538 8.227265 8.255060 41 H 5.928101 6.327286 6.119211 6.070557 5.927804 42 H 4.310613 5.248963 5.263819 4.244442 2.945136 43 H 4.673815 5.869445 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282924 5.973921 4.406150 3.778419 2.421960 28 C 7.449926 6.306076 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953508 3.764531 2.421822 30 C 5.127007 4.131788 3.772279 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333521 9.053359 9.471158 10.902312 33 H 5.002874 6.454091 8.788192 8.598614 9.772764 34 H 2.964926 3.067705 4.270524 4.687967 6.036508 35 H 4.858427 5.260356 6.671371 6.278325 6.992197 36 H 1.085505 2.130842 4.485785 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292696 4.840147 2.723312 2.734309 2.161994 39 H 8.227894 6.868873 5.068891 4.654642 3.406431 40 H 6.951296 6.156310 5.896648 4.634809 3.406415 41 H 4.470471 3.733072 4.038153 2.675450 2.146507 42 H 2.751660 4.144002 6.479123 6.199315 7.343157 43 H 3.081663 4.108575 6.086777 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923000 13.244604 13.629703 12.757672 11.381152 33 H 11.050488 12.173450 12.159531 11.018946 9.769881 34 H 6.968428 8.247953 8.695388 7.980242 6.649358 35 H 8.122299 8.979073 8.848423 7.833058 6.838992 36 H 6.261109 7.325509 7.309320 6.224367 4.934117 37 H 2.912926 4.246636 5.282460 5.310195 4.312051 38 H 1.084622 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601360 9.716033 9.741271 8.657748 7.390723 43 H 8.486323 9.700905 9.954387 9.052032 7.739500 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092849 5.545538 6.112530 0.000000 35 H 9.976229 7.940896 7.014229 4.185934 0.000000 36 H 8.628588 6.877396 4.862713 3.975742 5.102258 37 H 6.624865 9.745702 9.765939 4.961056 7.463620 38 H 4.587227 11.773285 11.260062 6.861092 8.498227 39 H 2.673161 14.057183 13.151601 9.032943 9.902280 40 H 2.673733 13.235328 11.204426 8.595505 7.992921 41 H 4.601417 10.754047 8.888962 6.245423 6.144730 42 H 11.049364 5.193823 2.567972 4.796051 6.230226 43 H 11.315233 4.804196 3.524024 4.760384 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610002 2.252496 0.000000 39 H 8.324497 4.699813 2.461204 0.000000 40 H 6.547612 6.332075 4.958371 4.300149 0.000000 41 H 4.131975 4.784572 4.295095 4.957958 2.484110 42 H 2.488563 7.486898 8.828663 10.682511 8.926465 43 H 3.233024 6.967310 8.513331 10.567574 9.494065 41 42 43 41 H 0.000000 42 H 6.576290 0.000000 43 H 7.116849 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972216641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000026 0.000025 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2815 1251. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000000298 -0.000000535 2 9 -0.000000171 0.000000311 0.000000489 3 9 -0.000000602 0.000001476 0.000000346 4 8 0.000000330 0.000001052 -0.000000945 5 1 0.000000244 0.000001282 -0.000000712 6 7 -0.000000530 0.000002816 -0.000000251 7 7 0.000000123 0.000002015 -0.000000798 8 7 -0.000000058 0.000002118 -0.000000297 9 7 0.000000229 -0.000000495 0.000000079 10 7 0.000000329 -0.000003386 0.000001007 11 6 -0.000000251 0.000002497 -0.000000813 12 6 -0.000000545 0.000002308 -0.000000433 13 6 -0.000000052 0.000001600 -0.000000597 14 6 -0.000000208 0.000000313 -0.000000051 15 6 -0.000000123 0.000001034 0.000000420 16 6 -0.000000107 0.000000493 0.000000012 17 6 -0.000000698 -0.000000095 0.000000443 18 6 -0.000000772 0.000001014 0.000000836 19 6 -0.000000879 0.000000469 0.000001016 20 6 -0.000000971 0.000000887 0.000000607 21 6 -0.000000033 0.000000708 -0.000000562 22 6 0.000000118 -0.000000135 -0.000000241 23 6 0.000000616 -0.000001004 -0.000000595 24 6 0.000000378 -0.000001016 -0.000000144 25 6 0.000000404 -0.000001616 -0.000000057 26 6 0.000000698 -0.000002078 -0.000000154 27 6 0.000000619 -0.000002688 -0.000000004 28 6 0.000000339 -0.000002372 0.000000665 29 6 0.000000154 -0.000001996 0.000000499 30 6 0.000000136 -0.000001457 0.000000475 31 6 0.000000383 -0.000003137 0.000000386 32 1 -0.000000148 0.000002573 -0.000000792 33 1 -0.000000680 0.000002356 0.000000112 34 1 0.000000045 0.000000379 -0.000000236 35 1 -0.000000976 -0.000000031 0.000001120 36 1 -0.000000217 0.000000361 0.000000240 37 1 0.000000988 -0.000001185 -0.000000741 38 1 0.000000965 -0.000001922 -0.000000502 39 1 0.000000930 -0.000002822 -0.000000119 40 1 -0.000000149 -0.000002093 0.000000997 41 1 -0.000000109 -0.000001245 0.000000603 42 1 -0.000000415 0.000001475 -0.000000084 43 1 0.000000074 0.000001533 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000076 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 82 DE= -9.55D-12 DEPred=-2.85D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00211 0.00249 0.00309 0.01008 0.01063 Eigenvalues --- 0.01317 0.01585 0.01587 0.01662 0.01806 Eigenvalues --- 0.01874 0.01904 0.01981 0.02038 0.02093 Eigenvalues --- 0.02116 0.02146 0.02152 0.02185 0.02204 Eigenvalues --- 0.02210 0.02226 0.02254 0.02379 0.02441 Eigenvalues --- 0.02504 0.02540 0.02582 0.02599 0.02711 Eigenvalues --- 0.03100 0.03318 0.03641 0.04771 0.05313 Eigenvalues --- 0.05857 0.06421 0.06658 0.07100 0.07469 Eigenvalues --- 0.08390 0.08955 0.09337 0.10341 0.12268 Eigenvalues --- 0.13150 0.15186 0.15762 0.15830 0.15995 Eigenvalues --- 0.16002 0.16004 0.16010 0.16075 0.16316 Eigenvalues --- 0.16566 0.16783 0.17827 0.20839 0.21254 Eigenvalues --- 0.22005 0.22306 0.22845 0.23049 0.23863 Eigenvalues --- 0.23977 0.24332 0.24530 0.24749 0.24986 Eigenvalues --- 0.25550 0.25931 0.26220 0.28429 0.29048 Eigenvalues --- 0.29903 0.29959 0.30794 0.32408 0.32662 Eigenvalues --- 0.33343 0.33500 0.34375 0.34891 0.34965 Eigenvalues --- 0.35075 0.35265 0.35275 0.35399 0.35425 Eigenvalues --- 0.35439 0.35552 0.35656 0.35698 0.35991 Eigenvalues --- 0.36220 0.36482 0.39214 0.40428 0.42127 Eigenvalues --- 0.42524 0.44182 0.45625 0.45872 0.46281 Eigenvalues --- 0.46639 0.47800 0.48582 0.49030 0.50099 Eigenvalues --- 0.51080 0.51523 0.52495 0.53555 0.54444 Eigenvalues --- 0.55247 0.56802 0.58386 0.60091 0.60878 Eigenvalues --- 0.65669 0.67770 1.30336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.01824232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11466881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 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R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 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0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.259657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602474 5.320584 7.275786 2 9 0 -1.119149 7.952042 3.828785 3 9 0 3.884863 9.618821 3.853077 4 8 0 3.103384 5.632188 4.900494 5 1 0 3.261707 5.388480 3.966745 6 7 0 5.284398 7.423980 0.958197 7 7 0 4.383090 6.024209 2.473711 8 7 0 4.961327 7.076813 3.091397 9 7 0 2.044154 7.546160 8.476811 10 7 0 -0.357424 9.391260 15.466289 11 6 0 4.599627 6.279315 1.195779 12 6 0 5.489946 7.900228 2.173463 13 6 0 4.931844 7.178734 4.542066 14 6 0 3.527087 6.935595 5.058857 15 6 0 2.413294 8.014041 4.917156 16 6 0 1.054577 7.524852 4.576893 17 6 0 0.110753 8.382451 4.145519 18 6 0 0.345743 9.813706 4.261782 19 6 0 1.634890 10.188166 4.203237 20 6 0 2.660073 9.353691 4.354602 21 6 0 3.056708 7.588225 6.290875 22 6 0 2.273414 6.928338 7.355950 23 6 0 0.972421 5.537707 8.855435 24 6 0 1.307089 6.770672 9.344716 25 6 0 0.949169 7.317501 10.667131 26 6 0 0.335757 6.520320 11.642485 27 6 0 -0.003983 7.049140 12.877419 28 6 0 0.273126 8.393228 13.154187 29 6 0 0.890740 9.198537 12.191437 30 6 0 1.224867 8.659428 10.958108 31 6 0 -0.076157 8.946293 14.435032 32 1 0 4.250961 5.616873 0.416934 33 1 0 5.997896 8.817138 2.434973 34 1 0 0.823171 6.473135 4.691296 35 1 0 -0.477173 10.450443 4.580972 36 1 0 3.682826 8.380609 6.688901 37 1 0 0.394886 4.755525 9.325781 38 1 0 0.127448 5.474641 11.443572 39 1 0 -0.477825 6.429098 13.629935 40 1 0 1.103617 10.238287 12.413217 41 1 0 1.703009 9.273216 10.204106 42 1 0 5.311353 8.158857 4.820306 43 1 0 5.575021 6.403474 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826984 4.935592 4.195359 0.000000 5 H 3.702353 5.077676 4.277503 0.977930 0.000000 6 N 7.608730 7.037368 3.893117 4.848613 4.157632 7 N 5.593464 5.985600 3.882283 2.771390 1.972511 8 N 5.645825 6.187242 2.863693 2.968455 2.550570 9 N 2.567242 5.636965 5.391016 4.192291 5.145747 10 N 9.353927 11.750875 12.365900 11.736432 12.702751 11 C 6.846062 6.514226 4.327173 4.047521 3.203415 12 C 6.913805 6.813437 2.889803 4.275089 3.806545 13 C 4.691552 6.141767 2.743155 2.421476 2.515027 14 C 3.350696 4.912611 2.963379 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918331 16 C 3.527466 2.338213 3.594320 2.807936 3.131739 17 C 4.625888 1.340981 3.982215 4.133978 4.350211 18 C 5.554434 2.408149 3.567968 5.049517 5.307779 19 C 5.756297 3.567239 2.347157 4.837310 5.073406 20 C 5.090951 4.064926 1.349790 3.787361 4.029305 21 C 2.868282 4.861279 3.279027 2.400295 3.206631 22 C 1.743979 4.999835 4.701657 2.897951 3.851571 23 C 1.714468 5.955744 7.082471 4.493494 5.400221 24 C 2.543713 6.140664 6.701862 4.926858 5.886727 25 C 3.989449 7.172416 7.768249 6.382399 7.346028 26 C 4.702340 8.075920 9.103391 7.341865 8.292119 27 C 6.078397 9.161692 10.157024 8.677259 9.634451 28 C 6.764902 9.439078 10.052729 9.151893 10.117768 29 C 6.301485 8.690647 8.869591 8.412639 9.369289 30 C 4.984973 7.538040 7.647056 7.027638 7.982918 31 C 8.198680 10.703683 11.318999 10.583014 11.549216 32 H 7.358405 6.777303 5.287410 4.628118 3.692146 33 H 7.414788 7.303659 2.668075 4.959929 4.646369 34 H 2.935178 2.589151 4.468995 2.439329 2.765485 35 H 6.156493 2.686991 4.499865 6.011494 6.322972 36 H 3.746471 5.605613 3.100949 3.329860 4.066978 37 H 2.445412 6.536589 8.110615 5.261907 6.110529 38 H 4.423785 8.104104 9.429104 7.189776 8.107648 39 H 6.777289 9.939476 11.171138 9.469068 10.413656 40 H 7.129226 9.157515 9.021921 9.036384 9.976015 41 H 4.920210 7.096111 6.724246 6.583801 7.511683 42 H 5.276453 6.509780 2.258739 3.356428 3.550296 43 H 4.720336 6.964686 3.799634 2.590053 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619983 6.142709 0.000000 10 N 15.690287 14.234346 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192430 14.598430 13 C 3.609509 2.431491 1.454543 4.894485 12.337354 14 C 4.487993 2.871646 2.438829 3.775485 11.376922 15 C 4.925928 3.716175 3.271737 3.609200 10.993535 16 C 5.567452 4.213586 4.203586 4.023566 11.138051 17 C 6.151771 5.158402 5.132634 4.816380 11.375269 18 C 6.404278 5.818734 5.492177 5.078665 11.234496 19 C 5.611588 5.280379 4.688485 5.040945 11.465632 20 C 4.706000 4.194281 3.475002 4.543031 11.514177 21 C 5.781611 4.333148 3.758427 2.409430 9.954671 22 C 7.088225 5.394853 5.043147 1.300228 8.874959 23 C 9.193342 7.252293 7.176653 2.307781 7.766708 24 C 9.304810 7.565031 7.249218 1.377644 6.863800 25 C 10.633389 8.977558 8.575960 2.459426 5.388839 26 C 11.809304 10.034613 9.737899 3.740649 4.831591 27 C 13.045127 11.337286 10.973664 4.879267 3.508944 28 C 13.220986 11.686600 11.179084 5.072663 2.596050 29 C 12.191758 10.803105 10.192258 4.226010 3.509945 30 C 10.862981 9.428878 8.851607 2.840322 4.833521 31 C 14.583486 13.095673 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185373 33 H 2.151938 3.226383 2.129342 7.331525 14.509821 34 H 5.894293 4.218085 4.477548 4.119746 11.225406 35 H 7.448468 6.903207 6.570959 5.474442 10.937383 36 H 6.026703 4.879633 4.034413 2.564795 9.715327 37 H 10.052087 8.029085 8.068972 3.350892 7.730578 38 H 11.846398 9.943386 9.782237 4.094706 5.635358 39 H 13.955857 12.175950 11.877065 5.844902 3.487276 40 H 12.514661 11.283049 10.572284 4.860808 3.489032 41 H 10.086271 8.803288 8.125974 2.466303 5.652424 42 H 3.931496 3.305284 2.069411 4.941661 12.123976 43 H 4.147421 2.789974 2.085687 5.107584 12.423508 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620613 1.516422 0.000000 15 C 4.651663 4.123905 2.679837 1.556811 0.000000 16 C 5.054767 5.058644 3.892841 2.587048 1.483643 17 C 5.768374 5.749544 4.984888 3.820853 2.456185 18 C 6.323592 5.872419 5.296599 4.363462 2.818347 19 C 5.754440 4.920986 4.476761 3.858978 2.417108 20 C 4.815789 3.857215 3.150639 2.663621 1.473780 21 C 5.482138 4.792815 2.596565 1.471410 1.575564 22 C 6.616661 6.176473 3.879162 2.616941 2.673206 23 C 8.507463 8.404659 6.080720 4.784810 4.870152 24 C 8.802693 8.378488 6.030822 4.829510 4.730004 25 C 10.203439 9.648867 7.307351 6.184193 5.974198 26 C 11.285935 10.868863 8.483719 7.328110 7.195652 27 C 12.579609 12.061604 9.687998 8.579700 8.374966 28 C 12.891499 12.166945 9.866473 8.845751 8.518966 29 C 11.965876 11.099464 8.883862 7.933784 7.525713 30 C 10.599859 9.794757 7.556436 6.563000 6.190475 31 C 14.291729 13.506362 11.228318 10.243970 9.882126 32 H 1.080276 3.135951 4.463152 4.879598 5.419911 33 H 3.151397 1.080335 2.874138 4.065694 4.433460 34 H 5.149546 5.491345 4.171491 2.767694 2.225735 35 H 7.391329 6.921431 6.321635 5.349451 3.795244 36 H 5.952340 4.887293 2.759249 2.183887 2.210240 37 H 9.278939 9.327618 7.024234 5.724511 5.841907 38 H 11.210046 10.980655 8.580032 7.379465 7.366665 39 H 13.431722 13.001125 10.602634 9.474134 9.315746 40 H 12.398648 11.382398 9.272067 8.418289 7.928017 41 H 9.924907 8.984276 6.846235 5.938461 5.481046 42 H 4.144445 2.665439 1.087237 2.176438 2.903290 43 H 3.897863 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052076 3.624844 2.650159 22 C 3.092661 4.135023 4.649208 4.579714 3.878134 23 C 4.718201 5.569412 6.307023 6.611246 6.137377 24 C 4.833703 5.573213 6.001704 6.182355 5.779600 25 C 6.094678 6.660967 6.900990 7.105832 6.849911 26 C 7.172752 7.728044 8.082157 8.395430 8.157430 27 C 8.381264 8.833854 9.055073 9.369142 9.222069 28 C 8.656484 9.010138 9.005437 9.230152 9.168025 29 C 7.798035 8.124726 7.972132 8.083592 8.035582 30 C 6.483530 6.908642 6.851715 6.937827 6.793239 31 C 10.024069 10.306645 10.218876 10.447945 10.453132 32 H 5.582339 6.220297 6.902680 6.486651 5.656852 33 H 5.540236 6.146004 6.023057 4.903294 3.887664 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385032 4.368157 3.693214 2.727978 37 H 5.536814 6.330122 7.157632 7.569125 7.140506 38 H 7.225941 7.856031 8.393643 8.769957 8.468454 39 H 9.246972 9.701348 9.994805 10.366136 10.219170 40 H 8.292956 8.531398 8.197594 8.227304 8.255080 41 H 5.928134 6.327339 6.119274 6.070601 5.927827 42 H 4.310609 5.248959 5.263816 4.244437 2.945131 43 H 4.673815 5.869444 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488541 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309964 7.333524 9.053364 9.471163 10.902317 33 H 5.002878 6.454094 8.788196 8.598617 9.772767 34 H 2.964922 3.067702 4.270521 4.687965 6.036508 35 H 4.858434 5.260366 6.671381 6.278341 6.992218 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944514 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751656 4.144000 6.479122 6.199311 7.343152 43 H 3.081660 4.108573 6.086777 6.124487 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244608 13.629708 12.757677 11.381157 33 H 11.050496 12.173456 12.159532 11.018942 9.769877 34 H 6.968416 8.247944 8.695391 7.980257 6.649373 35 H 8.122295 8.979076 8.848452 7.833112 6.839045 36 H 6.261113 7.325512 7.309318 6.224359 4.934108 37 H 2.912922 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601365 9.716035 9.741264 8.657732 7.390707 43 H 8.486331 9.700909 9.954378 9.052010 7.739478 31 32 33 34 35 31 C 0.000000 32 H 15.043804 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092853 5.545548 6.112538 0.000000 35 H 9.976261 7.940898 7.014237 4.185935 0.000000 36 H 8.628585 6.877397 4.862716 3.975740 5.102271 37 H 6.624866 9.745707 9.765943 4.961055 7.463631 38 H 4.587227 11.773289 11.260075 6.861067 8.498203 39 H 2.673160 14.057187 13.151610 9.032928 9.902270 40 H 2.673733 13.235334 11.204418 8.595527 7.992996 41 H 4.601418 10.754052 8.888952 6.245450 6.144810 42 H 11.049356 5.193823 2.567973 4.796048 6.230223 43 H 11.315223 4.804198 3.524021 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610011 2.252485 0.000000 39 H 8.324503 4.699809 2.461204 0.000000 40 H 6.547601 6.332080 4.958371 4.300149 0.000000 41 H 4.131959 4.784576 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828676 10.682518 8.926442 43 H 3.233016 6.967310 8.513353 10.567587 9.494033 41 42 43 41 H 0.000000 42 H 6.576263 0.000000 43 H 7.116814 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964919766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000021 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2150 1800. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000687 -0.000000175 -0.000000744 2 9 -0.000000441 0.000000155 0.000000413 3 9 -0.000000866 0.000001441 0.000000575 4 8 0.000000285 0.000000872 -0.000000515 5 1 0.000000305 0.000001206 -0.000000976 6 7 -0.000000581 0.000002642 -0.000000294 7 7 -0.000000108 0.000002050 -0.000000712 8 7 -0.000000261 0.000001834 -0.000000441 9 7 0.000000135 -0.000000572 -0.000000103 10 7 0.000000321 -0.000003431 0.000000793 11 6 -0.000000157 0.000002474 -0.000000675 12 6 -0.000000482 0.000002473 -0.000000140 13 6 -0.000000152 0.000001409 -0.000000287 14 6 0.000000084 0.000001248 -0.000000495 15 6 -0.000000354 0.000000577 0.000000022 16 6 -0.000000248 0.000000498 0.000000079 17 6 -0.000000330 0.000000572 0.000000429 18 6 -0.000000828 0.000000201 0.000000946 19 6 -0.000000889 0.000000711 0.000000937 20 6 -0.000000631 0.000001071 0.000000397 21 6 -0.000000068 0.000000283 0.000000078 22 6 0.000000221 -0.000000125 -0.000000254 23 6 0.000000664 -0.000000911 -0.000000527 24 6 0.000000473 -0.000001047 -0.000000157 25 6 0.000000443 -0.000001529 0.000000022 26 6 0.000000705 -0.000001986 -0.000000049 27 6 0.000000809 -0.000002251 0.000000076 28 6 0.000000364 -0.000002520 0.000000485 29 6 -0.000000073 -0.000002206 0.000000811 30 6 0.000000057 -0.000001485 0.000000492 31 6 0.000000462 -0.000003145 0.000000381 32 1 -0.000000106 0.000002684 -0.000000848 33 1 -0.000000725 0.000002463 0.000000014 34 1 0.000000080 0.000000389 -0.000000238 35 1 -0.000000927 0.000000147 0.000001216 36 1 -0.000000207 0.000000483 0.000000087 37 1 0.000000900 -0.000001278 -0.000000756 38 1 0.000000994 -0.000002072 -0.000000504 39 1 0.000000978 -0.000002892 -0.000000168 40 1 -0.000000200 -0.000002065 0.000000903 41 1 -0.000000155 -0.000001159 0.000000558 42 1 -0.000000310 0.000001470 -0.000000121 43 1 0.000000130 0.000001495 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000079 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 83 DE= -2.46D-11 DEPred=-1.26D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00126 0.00216 0.00344 0.01041 0.01087 Eigenvalues --- 0.01306 0.01585 0.01609 0.01666 0.01806 Eigenvalues --- 0.01872 0.01904 0.01984 0.02033 0.02093 Eigenvalues --- 0.02116 0.02144 0.02151 0.02183 0.02203 Eigenvalues --- 0.02210 0.02228 0.02250 0.02384 0.02446 Eigenvalues --- 0.02504 0.02544 0.02601 0.02636 0.02729 Eigenvalues --- 0.03199 0.03319 0.03681 0.04678 0.05352 Eigenvalues --- 0.05858 0.06417 0.06646 0.07076 0.07493 Eigenvalues --- 0.08401 0.09050 0.09478 0.10436 0.12467 Eigenvalues --- 0.13108 0.15228 0.15794 0.15855 0.15995 Eigenvalues --- 0.16000 0.16005 0.16015 0.16096 0.16323 Eigenvalues --- 0.16656 0.16909 0.17819 0.21060 0.21344 Eigenvalues --- 0.22013 0.22305 0.22873 0.23059 0.23881 Eigenvalues --- 0.23981 0.24349 0.24617 0.24750 0.24988 Eigenvalues --- 0.25562 0.25975 0.26355 0.28448 0.29057 Eigenvalues --- 0.29931 0.30289 0.31189 0.32513 0.32922 Eigenvalues --- 0.33358 0.33677 0.34397 0.34882 0.34984 Eigenvalues --- 0.35074 0.35264 0.35278 0.35393 0.35434 Eigenvalues --- 0.35439 0.35554 0.35662 0.35704 0.35992 Eigenvalues --- 0.36230 0.36637 0.39225 0.40893 0.42367 Eigenvalues --- 0.42581 0.44388 0.45698 0.45951 0.46270 Eigenvalues --- 0.46651 0.47789 0.48676 0.49775 0.50361 Eigenvalues --- 0.51423 0.51819 0.52509 0.53799 0.54441 Eigenvalues --- 0.55333 0.56833 0.58394 0.60378 0.60998 Eigenvalues --- 0.65793 0.67965 1.30434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.51690701D-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: 0.31102 0.68898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 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0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.673369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320582 7.275785 2 9 0 -1.119146 7.952061 3.828797 3 9 0 3.884874 9.618819 3.853084 4 8 0 3.103381 5.632186 4.900494 5 1 0 3.261700 5.388479 3.966743 6 7 0 5.284391 7.423978 0.958194 7 7 0 4.383079 6.024208 2.473707 8 7 0 4.961324 7.076807 3.091394 9 7 0 2.044157 7.546158 8.476811 10 7 0 -0.357440 9.391263 15.466281 11 6 0 4.599614 6.279316 1.195775 12 6 0 5.489945 7.900222 2.173461 13 6 0 4.931847 7.178725 4.542063 14 6 0 3.527089 6.935592 5.058857 15 6 0 2.413300 8.014041 4.917157 16 6 0 1.054580 7.524858 4.576896 17 6 0 0.110759 8.382463 4.145528 18 6 0 0.345755 9.813716 4.261797 19 6 0 1.634903 10.188171 4.203249 20 6 0 2.660083 9.353692 4.354608 21 6 0 3.056714 7.588221 6.290876 22 6 0 2.273418 6.928336 7.355950 23 6 0 0.972422 5.537706 8.855434 24 6 0 1.307091 6.770670 9.344715 25 6 0 0.949168 7.317500 10.667129 26 6 0 0.335783 6.520312 11.642493 27 6 0 -0.003960 7.049133 12.877426 28 6 0 0.273118 8.393229 13.154182 29 6 0 0.890707 9.198546 12.191422 30 6 0 1.224838 8.659435 10.958094 31 6 0 -0.076169 8.946295 14.435025 32 1 0 4.250943 5.616879 0.416929 33 1 0 5.997900 8.817128 2.434972 34 1 0 0.823171 6.473141 4.691296 35 1 0 -0.477157 10.450456 4.580993 36 1 0 3.682834 8.380604 6.688902 37 1 0 0.394884 4.755526 9.325779 38 1 0 0.127500 5.474626 11.443590 39 1 0 -0.477782 6.429084 13.629949 40 1 0 1.103560 10.238303 12.413193 41 1 0 1.702960 9.273230 10.204084 42 1 0 5.311361 8.158845 4.820304 43 1 0 5.575021 6.403460 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702349 5.077677 4.277505 0.977930 0.000000 6 N 7.608727 7.037367 3.893118 4.848613 4.157632 7 N 5.593460 5.985597 3.882283 2.771390 1.972511 8 N 5.645822 6.187241 2.863694 2.968454 2.550570 9 N 2.567242 5.636957 5.391013 4.192289 5.145745 10 N 9.353926 11.750853 12.365895 11.736431 12.702748 11 C 6.846059 6.514223 4.327173 4.047521 3.203415 12 C 6.913803 6.813437 2.889804 4.275089 3.806546 13 C 4.691550 6.141768 2.743156 2.421475 2.515027 14 C 3.350695 4.912613 2.963378 1.379664 1.912250 15 C 3.670869 3.696830 2.423447 2.479863 2.918329 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625889 1.340982 3.982216 4.133980 4.350211 18 C 5.554433 2.408149 3.567968 5.049518 5.307779 19 C 5.756297 3.567239 2.347157 4.837311 5.073406 20 C 5.090951 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279026 2.400294 3.206630 22 C 1.743978 4.999832 4.701656 2.897949 3.851569 23 C 1.714468 5.955741 7.082469 4.493491 5.400218 24 C 2.543713 6.140656 6.701860 4.926855 5.886724 25 C 3.989449 7.172404 7.768246 6.382397 7.346025 26 C 4.702340 8.075925 9.103389 7.341861 8.292115 27 C 6.078397 9.161693 10.157021 8.677255 9.634447 28 C 6.764902 9.439059 10.052725 9.151891 10.117765 29 C 6.301484 8.690612 8.869586 8.412638 9.369288 30 C 4.984972 7.538005 7.647051 7.027638 7.982916 31 C 8.198680 10.703662 11.318994 10.583012 11.549214 32 H 7.358402 6.777299 5.287409 4.628119 3.692148 33 H 7.414786 7.303659 2.668076 4.959929 4.646370 34 H 2.935182 2.589151 4.468995 2.439330 2.765483 35 H 6.156491 2.686992 4.499865 6.011494 6.322971 36 H 3.746472 5.605610 3.100946 3.329860 4.066978 37 H 2.445413 6.536584 8.110613 5.261905 6.110526 38 H 4.423786 8.104128 9.429103 7.189771 8.107642 39 H 6.777289 9.939487 11.171136 9.469064 10.413651 40 H 7.129225 9.157466 9.021914 9.036384 9.976015 41 H 4.920209 7.096060 6.724239 6.583803 7.511683 42 H 5.276452 6.509783 2.258740 3.356428 3.550296 43 H 4.720333 6.964687 3.799636 2.590051 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619981 6.142708 0.000000 10 N 15.690285 14.234344 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192429 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337358 14 C 4.487992 2.871644 2.438828 3.775485 11.376922 15 C 4.925924 3.716169 3.271734 3.609199 10.993532 16 C 5.567448 4.213581 4.203583 4.023562 11.138042 17 C 6.151770 5.158399 5.132633 4.816373 11.375251 18 C 6.404278 5.818731 5.492176 5.078655 11.234474 19 C 5.611587 5.280377 4.688485 5.040938 11.465617 20 C 4.705999 4.194278 3.475000 4.543028 11.514170 21 C 5.781610 4.333147 3.758426 2.409430 9.954671 22 C 7.088223 5.394851 5.043146 1.300228 8.874959 23 C 9.193340 7.252290 7.176651 2.307781 7.766707 24 C 9.304808 7.565028 7.249217 1.377644 6.863800 25 C 10.633387 8.977556 8.575959 2.459426 5.388838 26 C 11.809301 10.034608 9.737895 3.740648 4.831591 27 C 13.045124 11.337282 10.973661 4.879266 3.508944 28 C 13.220984 11.686598 11.179085 5.072663 2.596050 29 C 12.191758 10.803105 10.192262 4.226011 3.509945 30 C 10.862980 9.428878 8.851611 2.840324 4.833520 31 C 14.583485 13.095672 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129343 7.331526 14.509824 34 H 5.894288 4.218079 4.477545 4.119745 11.225399 35 H 7.448468 6.903204 6.570958 5.474428 10.937354 36 H 6.026702 4.879633 4.034413 2.564796 9.715329 37 H 10.052084 8.029081 8.068970 3.350892 7.730577 38 H 11.846393 9.943379 9.782229 4.094703 5.635358 39 H 13.955853 12.175945 11.877060 5.844901 3.487277 40 H 12.514663 11.283050 10.572291 4.860810 3.489032 41 H 10.086272 8.803290 8.125981 2.466307 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123984 43 H 4.147420 2.789975 2.085687 5.107588 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651658 4.123902 2.679837 1.556810 0.000000 16 C 5.054762 5.058642 3.892842 2.587049 1.483643 17 C 5.768370 5.749544 4.984889 3.820853 2.456185 18 C 6.323590 5.872419 5.296599 4.363461 2.818345 19 C 5.754439 4.920986 4.476762 3.858977 2.417108 20 C 4.815786 3.857214 3.150640 2.663621 1.473781 21 C 5.482137 4.792814 2.596566 1.471410 1.575566 22 C 6.616658 6.176472 3.879162 2.616941 2.673206 23 C 8.507460 8.404657 6.080720 4.784810 4.870152 24 C 8.802690 8.378486 6.030823 4.829510 4.730003 25 C 10.203437 9.648866 7.307354 6.184193 5.974196 26 C 11.285931 10.868860 8.483715 7.328107 7.195654 27 C 12.579606 12.061601 9.687996 8.579698 8.374967 28 C 12.891497 12.166946 9.866477 8.845751 8.518963 29 C 11.965874 11.099468 8.883872 7.933786 7.525707 30 C 10.599857 9.794760 7.556446 6.563002 6.190468 31 C 14.291727 13.506363 11.228322 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419906 33 H 3.151397 1.080335 2.874138 4.065693 4.433458 34 H 5.149540 5.491342 4.171491 2.767695 2.225735 35 H 7.391327 6.921431 6.321634 5.349449 3.795242 36 H 5.952339 4.887293 2.759251 2.183887 2.210240 37 H 9.278936 9.327616 7.024234 5.724510 5.841906 38 H 11.210042 10.980648 8.580022 7.379461 7.366670 39 H 13.431719 13.001121 10.602628 9.474131 9.315749 40 H 12.398646 11.382404 9.272081 8.418293 7.928008 41 H 9.924906 8.984282 6.846251 5.938465 5.481034 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650158 22 C 3.092660 4.135020 4.649203 4.579711 3.878133 23 C 4.718200 5.569409 6.307017 6.611243 6.137376 24 C 4.833700 5.573206 6.001695 6.182349 5.779597 25 C 6.094674 6.660957 6.900976 7.105823 6.849907 26 C 7.172757 7.728048 8.082158 8.395431 8.157431 27 C 8.381266 8.833854 9.055069 9.369140 9.222068 28 C 8.656476 9.010123 9.005418 9.230139 9.168019 29 C 7.798018 8.124698 7.972098 8.083569 8.035571 30 C 6.483513 6.908613 6.851682 6.937804 6.793228 31 C 10.024060 10.306628 10.218855 10.447931 10.453126 32 H 5.582334 6.220293 6.902677 6.486648 5.656848 33 H 5.540235 6.146004 6.023058 4.903295 3.887663 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385028 4.368151 3.693208 2.727975 37 H 5.536812 6.330118 7.157626 7.569121 7.140504 38 H 7.225954 7.856049 8.393657 8.769966 8.468458 39 H 9.246980 9.701356 9.994809 10.366140 10.219172 40 H 8.292933 8.531358 8.197548 8.227273 8.255064 41 H 5.928107 6.327296 6.119224 6.070566 5.927810 42 H 4.310612 5.248962 5.263818 4.244440 2.945133 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953508 3.764531 2.421822 30 C 5.127007 4.131788 3.772279 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333522 9.053360 9.471159 10.902313 33 H 5.002877 6.454094 8.788195 8.598617 9.772767 34 H 2.964924 3.067703 4.270522 4.687964 6.036505 35 H 4.858429 5.260359 6.671374 6.278328 6.992200 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292697 4.840148 2.723311 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951296 6.156310 5.896648 4.634809 3.406415 41 H 4.470471 3.733071 4.038154 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199314 7.343156 43 H 3.081662 4.108575 6.086777 6.124490 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757673 11.381153 33 H 11.050492 12.173454 12.159534 11.018948 9.769883 34 H 6.968422 8.247947 8.695385 7.980243 6.649359 35 H 8.122295 8.979071 8.848426 7.833068 6.839002 36 H 6.261110 7.325510 7.309320 6.224365 4.934115 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601362 9.716034 9.741270 8.657744 7.390719 43 H 8.486327 9.700907 9.954386 9.052027 7.739495 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092847 5.545541 6.112536 0.000000 35 H 9.976233 7.940896 7.014237 4.185935 0.000000 36 H 8.628588 6.877396 4.862716 3.975741 5.102263 37 H 6.624865 9.745703 9.765942 4.961055 7.463623 38 H 4.587227 11.773286 11.260067 6.861083 8.498219 39 H 2.673161 14.057184 13.151606 9.032936 9.902274 40 H 2.673733 13.235329 11.204427 8.595508 7.992936 41 H 4.601418 10.754048 8.888962 6.245427 6.144747 42 H 11.049363 5.193823 2.567973 4.796050 6.230224 43 H 11.315232 4.804198 3.524021 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610005 2.252492 0.000000 39 H 8.324499 4.699812 2.461204 0.000000 40 H 6.547610 6.332076 4.958371 4.300149 0.000000 41 H 4.131971 4.784573 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828667 10.682513 8.926460 43 H 3.233020 6.967310 8.513338 10.567579 9.494058 41 42 43 41 H 0.000000 42 H 6.576283 0.000000 43 H 7.116840 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970159666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000014 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2652 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3294 2691. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000601 -0.000000275 -0.000000594 2 9 -0.000000318 0.000000235 0.000000459 3 9 -0.000000679 0.000001467 0.000000437 4 8 0.000000344 0.000000952 -0.000000826 5 1 0.000000268 0.000001281 -0.000000726 6 7 -0.000000530 0.000002763 -0.000000232 7 7 -0.000000011 0.000001930 -0.000000793 8 7 -0.000000127 0.000002072 -0.000000349 9 7 0.000000189 -0.000000495 -0.000000028 10 7 0.000000342 -0.000003418 0.000000874 11 6 -0.000000197 0.000002498 -0.000000726 12 6 -0.000000524 0.000002390 -0.000000390 13 6 -0.000000100 0.000001536 -0.000000461 14 6 -0.000000154 0.000000568 -0.000000250 15 6 -0.000000245 0.000000960 0.000000313 16 6 -0.000000137 0.000000472 0.000000056 17 6 -0.000000520 0.000000160 0.000000393 18 6 -0.000000791 0.000000670 0.000000886 19 6 -0.000000869 0.000000669 0.000000954 20 6 -0.000000876 0.000000870 0.000000521 21 6 -0.000000025 0.000000531 -0.000000321 22 6 0.000000177 -0.000000110 -0.000000209 23 6 0.000000645 -0.000001003 -0.000000613 24 6 0.000000442 -0.000001039 -0.000000185 25 6 0.000000407 -0.000001559 0.000000025 26 6 0.000000683 -0.000002048 -0.000000154 27 6 0.000000667 -0.000002534 0.000000020 28 6 0.000000382 -0.000002445 0.000000529 29 6 0.000000114 -0.000002059 0.000000616 30 6 0.000000116 -0.000001494 0.000000474 31 6 0.000000370 -0.000003089 0.000000530 32 1 -0.000000123 0.000002631 -0.000000796 33 1 -0.000000709 0.000002386 0.000000081 34 1 0.000000061 0.000000410 -0.000000244 35 1 -0.000000971 0.000000045 0.000001173 36 1 -0.000000224 0.000000417 0.000000171 37 1 0.000000955 -0.000001210 -0.000000746 38 1 0.000000960 -0.000001977 -0.000000508 39 1 0.000000918 -0.000002850 -0.000000136 40 1 -0.000000149 -0.000002084 0.000000973 41 1 -0.000000105 -0.000001214 0.000000591 42 1 -0.000000359 0.000001494 -0.000000094 43 1 0.000000104 0.000001495 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000037 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 84 DE= 2.18D-11 DEPred=-3.67D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00205 0.00257 0.00293 0.00981 0.01060 Eigenvalues --- 0.01314 0.01579 0.01588 0.01659 0.01806 Eigenvalues --- 0.01875 0.01906 0.01986 0.02036 0.02093 Eigenvalues --- 0.02116 0.02146 0.02152 0.02186 0.02204 Eigenvalues --- 0.02210 0.02226 0.02256 0.02371 0.02447 Eigenvalues --- 0.02504 0.02546 0.02589 0.02621 0.02709 Eigenvalues --- 0.03054 0.03320 0.03610 0.04791 0.05298 Eigenvalues --- 0.05861 0.06413 0.06658 0.07107 0.07431 Eigenvalues --- 0.08377 0.08986 0.09426 0.10234 0.12127 Eigenvalues --- 0.13154 0.15193 0.15722 0.15822 0.15995 Eigenvalues --- 0.16001 0.16005 0.16015 0.16098 0.16327 Eigenvalues --- 0.16629 0.16753 0.17831 0.20766 0.21230 Eigenvalues --- 0.21999 0.22322 0.22810 0.23091 0.23813 Eigenvalues --- 0.23980 0.24320 0.24516 0.24755 0.24989 Eigenvalues --- 0.25559 0.25997 0.26208 0.28306 0.28693 Eigenvalues --- 0.29377 0.29967 0.30736 0.32307 0.32721 Eigenvalues --- 0.33357 0.33575 0.34395 0.34896 0.34957 Eigenvalues --- 0.35076 0.35266 0.35278 0.35395 0.35419 Eigenvalues --- 0.35440 0.35554 0.35675 0.35707 0.35990 Eigenvalues --- 0.36226 0.36502 0.39164 0.40584 0.42233 Eigenvalues --- 0.42522 0.44065 0.45632 0.45883 0.46335 Eigenvalues --- 0.46634 0.47799 0.48515 0.49185 0.50212 Eigenvalues --- 0.51045 0.51670 0.52524 0.53584 0.54572 Eigenvalues --- 0.55386 0.56809 0.58515 0.60795 0.61162 Eigenvalues --- 0.65867 0.67908 1.30520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.43508796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80196 0.19804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 0.00000 -0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 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 0.000003 0.000004 YES Predicted change in Energy=-2.182851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320582 7.275786 2 9 0 -1.119147 7.952058 3.828795 3 9 0 3.884871 9.618820 3.853081 4 8 0 3.103382 5.632186 4.900494 5 1 0 3.261701 5.388479 3.966743 6 7 0 5.284394 7.423978 0.958195 7 7 0 4.383080 6.024209 2.473707 8 7 0 4.961325 7.076808 3.091395 9 7 0 2.044156 7.546158 8.476811 10 7 0 -0.357438 9.391263 15.466282 11 6 0 4.599616 6.279316 1.195776 12 6 0 5.489947 7.900222 2.173461 13 6 0 4.931846 7.178727 4.542063 14 6 0 3.527088 6.935592 5.058857 15 6 0 2.413299 8.014041 4.917157 16 6 0 1.054579 7.524857 4.576895 17 6 0 0.110757 8.382461 4.145527 18 6 0 0.345752 9.813714 4.261795 19 6 0 1.634900 10.188170 4.203247 20 6 0 2.660081 9.353692 4.354607 21 6 0 3.056713 7.588222 6.290875 22 6 0 2.273418 6.928336 7.355950 23 6 0 0.972423 5.537705 8.855434 24 6 0 1.307091 6.770671 9.344715 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335778 6.520313 11.642491 27 6 0 -0.003965 7.049134 12.877425 28 6 0 0.273120 8.393229 13.154182 29 6 0 0.890713 9.198544 12.191425 30 6 0 1.224843 8.659434 10.958097 31 6 0 -0.076167 8.946295 14.435026 32 1 0 4.250945 5.616879 0.416929 33 1 0 5.997903 8.817128 2.434973 34 1 0 0.823171 6.473140 4.691296 35 1 0 -0.477160 10.450453 4.580991 36 1 0 3.682832 8.380604 6.688902 37 1 0 0.394886 4.755525 9.325780 38 1 0 0.127490 5.474629 11.443586 39 1 0 -0.477790 6.429087 13.629946 40 1 0 1.103571 10.238300 12.413197 41 1 0 1.702969 9.273227 10.204088 42 1 0 5.311359 8.158847 4.820305 43 1 0 5.575021 6.403463 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702350 5.077676 4.277504 0.977930 0.000000 6 N 7.608728 7.037369 3.893117 4.848614 4.157632 7 N 5.593460 5.985597 3.882281 2.771390 1.972511 8 N 5.645823 6.187242 2.863694 2.968455 2.550570 9 N 2.567242 5.636958 5.391014 4.192289 5.145746 10 N 9.353926 11.750855 12.365897 11.736431 12.702749 11 C 6.846060 6.514224 4.327172 4.047521 3.203415 12 C 6.913804 6.813439 2.889804 4.275089 3.806546 13 C 4.691549 6.141768 2.743156 2.421475 2.515028 14 C 3.350695 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918329 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625890 1.340982 3.982216 4.133980 4.350211 18 C 5.554434 2.408149 3.567968 5.049518 5.307779 19 C 5.756297 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279027 2.400294 3.206630 22 C 1.743978 4.999832 4.701657 2.897949 3.851569 23 C 1.714468 5.955742 7.082471 4.493492 5.400219 24 C 2.543713 6.140658 6.701861 4.926856 5.886725 25 C 3.989449 7.172406 7.768248 6.382398 7.346026 26 C 4.702340 8.075924 9.103391 7.341862 8.292116 27 C 6.078397 9.161692 10.157023 8.677256 9.634448 28 C 6.764902 9.439062 10.052727 9.151892 10.117765 29 C 6.301484 8.690618 8.869588 8.412638 9.369288 30 C 4.984973 7.538011 7.647053 7.027637 7.982916 31 C 8.198680 10.703664 11.318996 10.583012 11.549214 32 H 7.358403 6.777299 5.287407 4.628119 3.692147 33 H 7.414787 7.303663 2.668078 4.959930 4.646370 34 H 2.935182 2.589151 4.468995 2.439330 2.765483 35 H 6.156492 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100948 3.329860 4.066978 37 H 2.445413 6.536586 8.110615 5.261905 6.110526 38 H 4.423785 8.104123 9.429104 7.189772 8.107643 39 H 6.777289 9.939484 11.171137 9.469065 10.413652 40 H 7.129225 9.157474 9.021917 9.036384 9.976014 41 H 4.920209 7.096069 6.724242 6.583802 7.511683 42 H 5.276452 6.509783 2.258741 3.356428 3.550297 43 H 4.720333 6.964687 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619980 6.142708 0.000000 10 N 15.690286 14.234344 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487992 2.871644 2.438828 3.775485 11.376922 15 C 4.925926 3.716170 3.271735 3.609198 10.993532 16 C 5.567450 4.213581 4.203584 4.023563 11.138043 17 C 6.151772 5.158399 5.132634 4.816374 11.375253 18 C 6.404280 5.818730 5.492177 5.078656 11.234476 19 C 5.611589 5.280376 4.688485 5.040939 11.465619 20 C 4.705999 4.194278 3.475001 4.543028 11.514172 21 C 5.781611 4.333146 3.758426 2.409430 9.954670 22 C 7.088224 5.394851 5.043146 1.300228 8.874958 23 C 9.193341 7.252290 7.176652 2.307781 7.766707 24 C 9.304809 7.565028 7.249217 1.377644 6.863799 25 C 10.633387 8.977556 8.575959 2.459426 5.388838 26 C 11.809302 10.034609 9.737896 3.740648 4.831591 27 C 13.045125 11.337282 10.973662 4.879266 3.508944 28 C 13.220985 11.686598 11.179084 5.072663 2.596050 29 C 12.191758 10.803104 10.192261 4.226011 3.509945 30 C 10.862981 9.428878 8.851610 2.840323 4.833520 31 C 14.583485 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129343 7.331527 14.509824 34 H 5.894290 4.218080 4.477546 4.119744 11.225399 35 H 7.448470 6.903203 6.570959 5.474430 10.937357 36 H 6.026702 4.879632 4.034413 2.564796 9.715329 37 H 10.052085 8.029082 8.068970 3.350892 7.730577 38 H 11.846394 9.943380 9.782231 4.094704 5.635358 39 H 13.955854 12.175946 11.877061 5.844901 3.487276 40 H 12.514663 11.283049 10.572289 4.860809 3.489032 41 H 10.086272 8.803289 8.125980 2.466306 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123982 43 H 4.147420 2.789976 2.085687 5.107587 12.423515 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651659 4.123904 2.679837 1.556810 0.000000 16 C 5.054763 5.058644 3.892842 2.587049 1.483643 17 C 5.768371 5.749546 4.984889 3.820853 2.456185 18 C 6.323591 5.872421 5.296600 4.363461 2.818346 19 C 5.754439 4.920988 4.476762 3.858977 2.417108 20 C 4.815786 3.857216 3.150640 2.663621 1.473781 21 C 5.482137 4.792815 2.596566 1.471410 1.575565 22 C 6.616659 6.176473 3.879162 2.616941 2.673206 23 C 8.507461 8.404658 6.080720 4.784810 4.870153 24 C 8.802690 8.378487 6.030822 4.829510 4.730003 25 C 10.203437 9.648867 7.307353 6.184193 5.974196 26 C 11.285932 10.868861 8.483716 7.328108 7.195654 27 C 12.579606 12.061602 9.687996 8.579699 8.374967 28 C 12.891497 12.166946 9.866476 8.845751 8.518963 29 C 11.965874 11.099468 8.883870 7.933785 7.525708 30 C 10.599857 9.794760 7.556444 6.563002 6.190469 31 C 14.291727 13.506363 11.228321 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419906 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149541 5.491344 4.171491 2.767695 2.225735 35 H 7.391328 6.921434 6.321634 5.349450 3.795243 36 H 5.952339 4.887293 2.759250 2.183887 2.210240 37 H 9.278937 9.327617 7.024234 5.724511 5.841907 38 H 11.210043 10.980650 8.580024 7.379462 7.366669 39 H 13.431719 13.001122 10.602629 9.474132 9.315748 40 H 12.398646 11.382403 9.272078 8.418292 7.928009 41 H 9.924906 8.984281 6.846247 5.938464 5.481036 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092660 4.135021 4.649204 4.579711 3.878133 23 C 4.718201 5.569410 6.307019 6.611244 6.137377 24 C 4.833701 5.573207 6.001696 6.182350 5.779598 25 C 6.094674 6.660959 6.900978 7.105825 6.849908 26 C 7.172756 7.728047 8.082157 8.395430 8.157431 27 C 8.381266 8.833853 9.055069 9.369140 9.222069 28 C 8.656477 9.010125 9.005421 9.230141 9.168021 29 C 7.798021 8.124702 7.972104 8.083573 8.035574 30 C 6.483516 6.908619 6.851687 6.937808 6.793231 31 C 10.024061 10.306630 10.218858 10.447932 10.453127 32 H 5.582334 6.220293 6.902677 6.486648 5.656848 33 H 5.540238 6.146008 6.023061 4.903299 3.887666 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693210 2.727976 37 H 5.536813 6.330120 7.157628 7.569122 7.140505 38 H 7.225952 7.856045 8.393654 8.769964 8.468458 39 H 9.246978 9.701354 9.994808 10.366138 10.219172 40 H 8.292937 8.531365 8.197556 8.227278 8.255067 41 H 5.928112 6.327303 6.119233 6.070572 5.927813 42 H 4.310611 5.248961 5.263817 4.244439 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309962 7.333522 9.053361 9.471160 10.902313 33 H 5.002879 6.454095 8.788196 8.598618 9.772768 34 H 2.964924 3.067703 4.270522 4.687964 6.036505 35 H 4.858430 5.260360 6.671375 6.278330 6.992202 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733071 4.038154 2.675450 2.146507 42 H 2.751658 4.144001 6.479122 6.199313 7.343155 43 H 3.081661 4.108574 6.086776 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244605 13.629704 12.757673 11.381153 33 H 11.050494 12.173456 12.159535 11.018948 9.769883 34 H 6.968421 8.247946 8.695386 7.980245 6.649361 35 H 8.122294 8.979070 8.848430 7.833075 6.839009 36 H 6.261111 7.325510 7.309320 6.224364 4.934114 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716034 9.741269 8.657742 7.390717 43 H 8.486327 9.700907 9.954384 9.052023 7.739491 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092847 5.545542 6.112539 0.000000 35 H 9.976236 7.940896 7.014241 4.185935 0.000000 36 H 8.628587 6.877396 4.862717 3.975741 5.102264 37 H 6.624865 9.745704 9.765943 4.961055 7.463625 38 H 4.587227 11.773287 11.260070 6.861080 8.498215 39 H 2.673160 14.057185 13.151607 9.032934 9.902272 40 H 2.673733 13.235329 11.204427 8.595511 7.992946 41 H 4.601418 10.754048 8.888961 6.245431 6.144758 42 H 11.049361 5.193823 2.567973 4.796049 6.230224 43 H 11.315230 4.804199 3.524020 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610006 2.252491 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547609 6.332077 4.958371 4.300149 0.000000 41 H 4.131969 4.784574 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828669 10.682514 8.926456 43 H 3.233019 6.967309 8.513340 10.567580 9.494053 41 42 43 41 H 0.000000 42 H 6.576279 0.000000 43 H 7.116834 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968980417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2931 1773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2828 1360. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000563 -0.000000283 -0.000000638 2 9 -0.000000380 0.000000195 0.000000426 3 9 -0.000000732 0.000001440 0.000000480 4 8 0.000000338 0.000000905 -0.000000855 5 1 0.000000259 0.000001278 -0.000000702 6 7 -0.000000528 0.000002783 -0.000000301 7 7 0.000000003 0.000001886 -0.000000763 8 7 -0.000000151 0.000002070 -0.000000377 9 7 0.000000209 -0.000000507 -0.000000010 10 7 0.000000334 -0.000003417 0.000000847 11 6 -0.000000197 0.000002549 -0.000000670 12 6 -0.000000537 0.000002345 -0.000000368 13 6 -0.000000110 0.000001515 -0.000000413 14 6 -0.000000114 0.000000704 -0.000000276 15 6 -0.000000252 0.000000825 0.000000159 16 6 -0.000000152 0.000000469 0.000000077 17 6 -0.000000508 0.000000269 0.000000458 18 6 -0.000000791 0.000000536 0.000000885 19 6 -0.000000868 0.000000782 0.000000901 20 6 -0.000000786 0.000000901 0.000000573 21 6 -0.000000041 0.000000503 -0.000000178 22 6 0.000000200 -0.000000121 -0.000000195 23 6 0.000000699 -0.000000991 -0.000000625 24 6 0.000000425 -0.000001028 -0.000000223 25 6 0.000000410 -0.000001525 0.000000047 26 6 0.000000723 -0.000002071 -0.000000157 27 6 0.000000716 -0.000002460 0.000000079 28 6 0.000000374 -0.000002490 0.000000480 29 6 0.000000032 -0.000002046 0.000000666 30 6 0.000000090 -0.000001509 0.000000438 31 6 0.000000380 -0.000003083 0.000000566 32 1 -0.000000115 0.000002644 -0.000000812 33 1 -0.000000731 0.000002397 0.000000073 34 1 0.000000071 0.000000404 -0.000000249 35 1 -0.000000954 0.000000064 0.000001188 36 1 -0.000000228 0.000000442 0.000000137 37 1 0.000000949 -0.000001209 -0.000000757 38 1 0.000000995 -0.000001991 -0.000000496 39 1 0.000000952 -0.000002868 -0.000000131 40 1 -0.000000180 -0.000002080 0.000000949 41 1 -0.000000136 -0.000001201 0.000000570 42 1 -0.000000347 0.000001492 -0.000000101 43 1 0.000000116 0.000001481 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000042 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 85 DE= 0.00D+00 DEPred=-2.18D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00152 0.00219 0.00305 0.01045 0.01061 Eigenvalues --- 0.01315 0.01583 0.01604 0.01662 0.01806 Eigenvalues --- 0.01873 0.01905 0.01985 0.02041 0.02093 Eigenvalues --- 0.02116 0.02145 0.02151 0.02184 0.02204 Eigenvalues --- 0.02209 0.02228 0.02251 0.02396 0.02446 Eigenvalues --- 0.02504 0.02549 0.02598 0.02630 0.02722 Eigenvalues --- 0.03140 0.03324 0.03669 0.04744 0.05360 Eigenvalues --- 0.05850 0.06383 0.06657 0.07110 0.07499 Eigenvalues --- 0.08431 0.09074 0.09559 0.10371 0.12313 Eigenvalues --- 0.13107 0.15231 0.15793 0.15855 0.15995 Eigenvalues --- 0.16000 0.16005 0.16015 0.16074 0.16327 Eigenvalues --- 0.16679 0.16853 0.17822 0.21042 0.21290 Eigenvalues --- 0.22011 0.22325 0.22870 0.23100 0.23878 Eigenvalues --- 0.23988 0.24331 0.24581 0.24764 0.24990 Eigenvalues --- 0.25552 0.25954 0.26130 0.28411 0.28987 Eigenvalues --- 0.29941 0.30351 0.30761 0.32373 0.32932 Eigenvalues --- 0.33366 0.33933 0.34359 0.34882 0.34990 Eigenvalues --- 0.35078 0.35253 0.35285 0.35400 0.35432 Eigenvalues --- 0.35442 0.35545 0.35680 0.35710 0.35994 Eigenvalues --- 0.36239 0.36795 0.38965 0.40749 0.42253 Eigenvalues --- 0.42543 0.44430 0.45681 0.45945 0.46301 Eigenvalues --- 0.46647 0.47795 0.48582 0.49146 0.50350 Eigenvalues --- 0.51087 0.51833 0.52531 0.53722 0.54391 Eigenvalues --- 0.55289 0.56848 0.58547 0.61061 0.61719 Eigenvalues --- 0.66380 0.68165 1.30561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.63675664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52113334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97887 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11843 A25 2.10642 -0.00000 0.00000 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-0.00581 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.171373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602475 5.320580 7.275782 2 9 0 -1.119132 7.952112 3.828810 3 9 0 3.884914 9.618816 3.853119 4 8 0 3.103372 5.632181 4.900494 5 1 0 3.261682 5.388475 3.966742 6 7 0 5.284361 7.423977 0.958188 7 7 0 4.383059 6.024198 2.473699 8 7 0 4.961315 7.076790 3.091388 9 7 0 2.044166 7.546151 8.476812 10 7 0 -0.357476 9.391269 15.466264 11 6 0 4.599582 6.279315 1.195767 12 6 0 5.489929 7.900211 2.173457 13 6 0 4.931854 7.178696 4.542058 14 6 0 3.527095 6.935582 5.058858 15 6 0 2.413317 8.014041 4.917162 16 6 0 1.054591 7.524877 4.576901 17 6 0 0.110779 8.382497 4.145542 18 6 0 0.345794 9.813744 4.261822 19 6 0 1.634946 10.188190 4.203273 20 6 0 2.660116 9.353695 4.354628 21 6 0 3.056730 7.588210 6.290881 22 6 0 2.273427 6.928329 7.355952 23 6 0 0.972417 5.537705 8.855429 24 6 0 1.307094 6.770667 9.344713 25 6 0 0.949167 7.317498 10.667125 26 6 0 0.335860 6.520286 11.642520 27 6 0 -0.003892 7.049109 12.877450 28 6 0 0.273100 8.393230 13.154171 29 6 0 0.890612 9.198570 12.191382 30 6 0 1.224752 8.659458 10.958058 31 6 0 -0.076197 8.946298 14.435011 32 1 0 4.250901 5.616887 0.416917 33 1 0 5.997887 8.817116 2.434968 34 1 0 0.823170 6.473162 4.691296 35 1 0 -0.477108 10.450493 4.581025 36 1 0 3.682855 8.380589 6.688906 37 1 0 0.394865 4.755532 9.325769 38 1 0 0.127651 5.474580 11.443643 39 1 0 -0.477651 6.429042 13.629997 40 1 0 1.103398 10.238346 12.413127 41 1 0 1.702816 9.273271 10.204025 42 1 0 5.311389 8.158806 4.820304 43 1 0 5.575017 6.403415 4.967562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949705 5.274369 0.000000 4 O 2.826974 4.935598 4.195362 0.000000 5 H 3.702341 5.077676 4.277513 0.977930 0.000000 6 N 7.608716 7.037337 3.893121 4.848611 4.157631 7 N 5.593455 5.985590 3.882297 2.771392 1.972513 8 N 5.645815 6.187230 2.863699 2.968453 2.550569 9 N 2.567242 5.636948 5.390996 4.192285 5.145741 10 N 9.353924 11.750814 12.365872 11.736426 12.702743 11 C 6.846051 6.514204 4.327185 4.047522 3.203416 12 C 6.913792 6.813411 2.889799 4.275085 3.806544 13 C 4.691546 6.141768 2.743156 2.421473 2.515026 14 C 3.350693 4.912614 2.963374 1.379666 1.912251 15 C 3.670869 3.696829 2.423446 2.479861 2.918325 16 C 3.527472 2.338214 3.594324 2.807937 3.131734 17 C 4.625894 1.340982 3.982221 4.133982 4.350210 18 C 5.554433 2.408149 3.567969 5.049516 5.307776 19 C 5.756300 3.567242 2.347157 4.837314 5.073409 20 C 5.090949 4.064927 1.349789 3.787363 4.029307 21 C 2.868280 4.861280 3.279015 2.400292 3.206628 22 C 1.743978 4.999832 4.701643 2.897945 3.851564 23 C 1.714468 5.955740 7.082458 4.493485 5.400210 24 C 2.543713 6.140649 6.701844 4.926850 5.886718 25 C 3.989448 7.172388 7.768228 6.382392 7.346019 26 C 4.702340 8.075963 9.103375 7.341850 8.292105 27 C 6.078396 9.161717 10.157005 8.677246 9.634438 28 C 6.764900 9.439029 10.052703 9.151886 10.117759 29 C 6.301482 8.690532 8.869560 8.412639 9.369285 30 C 4.984970 7.537925 7.647025 7.027638 7.982914 31 C 8.198678 10.703627 11.318972 10.583008 11.549208 32 H 7.358396 6.777282 5.287425 4.628123 3.692151 33 H 7.414775 7.303628 2.668057 4.959924 4.646367 34 H 2.935188 2.589153 4.468999 2.439331 2.765478 35 H 6.156491 2.686993 4.499864 6.011492 6.322968 36 H 3.746473 5.605606 3.100923 3.329860 4.066978 37 H 2.445413 6.536579 8.110603 5.261899 6.110518 38 H 4.423786 8.104216 9.429092 7.189753 8.107627 39 H 6.777289 9.939542 11.171122 9.469051 10.413640 40 H 7.129222 9.157347 9.021884 9.036388 9.976015 41 H 4.920207 7.095930 6.724208 6.583809 7.511685 42 H 5.276452 6.509792 2.258741 3.356428 3.550297 43 H 4.720329 6.964685 3.799636 2.590044 2.717216 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185278 1.350507 0.000000 9 N 8.188009 6.619980 6.142707 0.000000 10 N 15.690278 14.234345 13.666890 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819760 15.424129 12 C 1.321338 2.198802 1.341661 7.192422 14.598429 13 C 3.609508 2.431492 1.454543 4.894492 12.337372 14 C 4.487985 2.871645 2.438824 3.775484 11.376923 15 C 4.925905 3.716164 3.271725 3.609197 10.993525 16 C 5.567424 4.213573 4.203572 4.023558 11.138023 17 C 6.151742 5.158392 5.132622 4.816364 11.375220 18 C 6.404251 5.818725 5.492164 5.078640 11.234437 19 C 5.611566 5.280377 4.688478 5.040929 11.465592 20 C 4.705983 4.194280 3.474995 4.543018 11.514153 21 C 5.781603 4.333147 3.758424 2.409429 9.954671 22 C 7.088213 5.394849 5.043142 1.300228 8.874958 23 C 9.193329 7.252285 7.176647 2.307781 7.766704 24 C 9.304798 7.565026 7.249214 1.377644 6.863799 25 C 10.633377 8.977554 8.575958 2.459426 5.388838 26 C 11.809287 10.034600 9.737883 3.740643 4.831591 27 C 13.045112 11.337276 10.973652 4.879263 3.508945 28 C 13.220976 11.686598 11.179087 5.072663 2.596050 29 C 12.191754 10.803110 10.192275 4.226015 3.509944 30 C 10.862975 9.428884 8.851623 2.840329 4.833520 31 C 14.583477 13.095672 12.551867 6.477383 1.157842 32 H 2.150950 2.100885 3.128706 8.576343 16.185362 33 H 2.151937 3.226385 2.129343 7.331516 14.509822 34 H 5.894266 4.218070 4.477534 4.119742 11.225382 35 H 7.448441 6.903198 6.570947 5.474412 10.937307 36 H 6.026695 4.879635 4.034413 2.564799 9.715336 37 H 10.052073 8.029077 8.068965 3.350892 7.730572 38 H 11.846374 9.943364 9.782205 4.094695 5.635359 39 H 13.955838 12.175935 11.877045 5.844896 3.487278 40 H 12.514661 11.283061 10.572312 4.860816 3.489031 41 H 10.086271 8.803302 8.126004 2.466318 5.652423 42 H 3.931494 3.305285 2.069411 4.941674 12.124003 43 H 4.147422 2.789968 2.085687 5.107601 12.423545 11 12 13 14 15 11 C 0.000000 12 C 2.091865 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062560 3.620603 1.516421 0.000000 15 C 4.651646 4.123884 2.679838 1.556808 0.000000 16 C 5.054746 5.058620 3.892842 2.587050 1.483642 17 C 5.768353 5.749519 4.984889 3.820854 2.456184 18 C 6.323575 5.872393 5.296598 4.363457 2.818343 19 C 5.754429 4.920964 4.476765 3.858978 2.417110 20 C 4.815781 3.857197 3.150642 2.663619 1.473781 21 C 5.482134 4.792806 2.596569 1.471410 1.575569 22 C 6.616653 6.176463 3.879164 2.616940 2.673207 23 C 8.507452 8.404648 6.080720 4.784808 4.870152 24 C 8.802683 8.378478 6.030826 4.829508 4.730001 25 C 10.203430 9.648859 7.307360 6.184192 5.974193 26 C 11.285922 10.868844 8.483703 7.328100 7.195663 27 C 12.579597 12.061588 9.687989 8.579693 8.374973 28 C 12.891490 12.166942 9.866487 8.845751 8.518957 29 C 11.965871 11.099472 8.883900 7.933792 7.525690 30 C 10.599853 9.794764 7.556475 6.563009 6.190450 31 C 14.291721 13.506360 11.228335 10.243971 9.882117 32 H 1.080276 3.135951 4.463153 4.879598 5.419896 33 H 3.151398 1.080335 2.874139 4.065683 4.433436 34 H 5.149523 5.491322 4.171490 2.767697 2.225734 35 H 7.391312 6.921406 6.321633 5.349446 3.795240 36 H 5.952337 4.887286 2.759257 2.183886 2.210240 37 H 9.278928 9.327607 7.024235 5.724510 5.841904 38 H 11.210028 10.980622 8.579991 7.379446 7.366687 39 H 13.431708 13.001102 10.602611 9.474122 9.315761 40 H 12.398645 11.382415 9.272122 8.418303 7.927983 41 H 9.924905 8.984294 6.846298 5.938478 5.481003 42 H 4.144445 2.665436 1.087237 2.176440 2.903302 43 H 3.897860 3.170909 1.093514 2.117904 3.548662 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455067 0.000000 19 C 2.751299 2.363671 1.343708 0.000000 20 C 2.443704 2.736066 2.361428 1.330512 0.000000 21 C 2.636342 3.729879 4.052068 3.624841 2.650155 22 C 3.092661 4.135019 4.649197 4.579709 3.878128 23 C 4.718200 5.569408 6.307011 6.611241 6.137371 24 C 4.833696 5.573198 6.001682 6.182342 5.779589 25 C 6.094666 6.660943 6.900957 7.105811 6.849896 26 C 7.172778 7.728076 8.082181 8.395447 8.157435 27 C 8.381280 8.833871 9.055083 9.369150 9.222069 28 C 8.656462 9.010098 9.005388 9.230119 9.168005 29 C 7.797978 8.124632 7.972025 8.083519 8.035541 30 C 6.483470 6.908546 6.851607 6.937752 6.793197 31 C 10.024044 10.306600 10.218821 10.447908 10.453110 32 H 5.582320 6.220278 6.902664 6.486641 5.656846 33 H 5.540210 6.145973 6.023024 4.903263 3.887637 34 H 1.082934 2.109718 3.401739 3.833873 3.432956 35 H 3.302325 2.193596 1.088351 2.161545 3.331125 36 H 3.478588 4.385023 4.368139 3.693199 2.727964 37 H 5.536809 6.330113 7.157617 7.569118 7.140498 38 H 7.226000 7.856115 8.393717 8.770007 8.468474 39 H 9.247008 9.701398 9.994847 10.366165 10.219180 40 H 8.292872 8.531262 8.197440 8.227197 8.255022 41 H 5.928035 6.327185 6.119101 6.070479 5.927760 42 H 4.310620 5.248970 5.263826 4.244450 2.945143 43 H 4.673814 5.869444 6.282769 5.516594 4.192432 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613238 2.216715 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097838 4.721793 3.023002 2.507170 1.401102 27 C 7.282920 5.973919 4.406151 3.778418 2.421959 28 C 7.449926 6.306076 5.207903 4.267766 2.792788 29 C 6.488547 5.517930 4.953504 3.764531 2.421821 30 C 5.127012 4.131791 3.772275 2.485396 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309962 7.333518 9.053354 9.471153 10.902307 33 H 5.002867 6.454083 8.788185 8.598608 9.772760 34 H 2.964928 3.067705 4.270522 4.687961 6.036499 35 H 4.858424 5.260352 6.671367 6.278313 6.992177 36 H 1.085505 2.130844 4.485787 3.910166 4.942615 37 H 4.931545 3.482847 1.080084 2.212078 2.944513 38 H 6.292685 4.840141 2.723319 2.734307 2.161993 39 H 8.227888 6.868869 5.068893 4.654641 3.406431 40 H 6.951303 6.156314 5.896642 4.634809 3.406415 41 H 4.470482 3.733078 4.038148 2.675451 2.146508 42 H 2.751666 4.144007 6.479127 6.199321 7.343167 43 H 3.081669 4.108580 6.086780 6.124499 7.397233 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415507 2.790494 2.408201 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.922996 13.244599 13.629697 12.757665 11.381145 33 H 11.050474 12.173439 12.159530 11.018955 9.769889 34 H 6.968443 8.247961 8.695372 7.980206 6.649321 35 H 8.122324 8.979087 8.848388 7.832975 6.838909 36 H 6.261101 7.325504 7.309326 6.224384 4.934136 37 H 2.912932 4.246638 5.282456 5.310187 4.312043 38 H 1.084622 2.133599 3.386086 3.874187 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393635 3.873880 3.394396 2.148219 1.083456 42 H 8.601352 9.716030 9.741286 8.657781 7.390756 43 H 8.486311 9.700900 9.954409 9.052078 7.739546 31 32 33 34 35 31 C 0.000000 32 H 15.043793 0.000000 33 H 13.450361 4.167248 0.000000 34 H 10.092832 5.545526 6.112514 0.000000 35 H 9.976190 7.940883 7.014203 4.185934 0.000000 36 H 8.628595 6.877395 4.862706 3.975742 5.102250 37 H 6.624860 9.745696 9.765933 4.961052 7.463613 38 H 4.587228 11.773280 11.260037 6.861130 8.498292 39 H 2.673162 14.057179 13.151584 9.032965 9.902320 40 H 2.673733 13.235321 11.204444 8.595453 7.992798 41 H 4.601417 10.754039 8.888979 6.245364 6.144595 42 H 11.049381 5.193824 2.567972 4.796056 6.230232 43 H 11.315258 4.804194 3.524032 4.760382 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559223 0.000000 38 H 6.609984 2.252515 0.000000 39 H 8.324487 4.699819 2.461205 0.000000 40 H 6.547638 6.332065 4.958371 4.300150 0.000000 41 H 4.132009 4.784562 4.295096 4.957959 2.484110 42 H 2.488571 7.486902 8.828637 10.682498 8.926513 43 H 3.233035 6.967314 8.513293 10.567555 9.494130 41 42 43 41 H 0.000000 42 H 6.576343 0.000000 43 H 7.116920 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266073 0.0637128 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3983108076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000051 0.000045 -0.000029 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2019 749. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000571 -0.000000391 -0.000000431 2 9 -0.000000006 0.000000419 0.000000605 3 9 -0.000000442 0.000001533 0.000000193 4 8 0.000000511 0.000001511 -0.000001199 5 1 0.000000245 0.000001275 -0.000000559 6 7 -0.000000519 0.000002893 -0.000000348 7 7 0.000000245 0.000001999 -0.000000837 8 7 0.000000100 0.000002201 -0.000000083 9 7 0.000000159 -0.000000478 0.000000204 10 7 0.000000297 -0.000003276 0.000001221 11 6 -0.000000149 0.000002767 -0.000000788 12 6 -0.000000679 0.000002055 -0.000000861 13 6 -0.000000212 0.000001800 -0.000000779 14 6 -0.000000486 -0.000000898 0.000000205 15 6 0.000000207 0.000001932 0.000000947 16 6 -0.000000146 0.000000561 -0.000000126 17 6 -0.000000691 -0.000000666 0.000000313 18 6 -0.000000747 0.000001650 0.000000727 19 6 -0.000000754 0.000000225 0.000001224 20 6 -0.000001457 0.000000596 0.000000547 21 6 0.000000055 0.000000907 -0.000001310 22 6 -0.000000004 -0.000000230 -0.000000144 23 6 0.000000588 -0.000000959 -0.000000650 24 6 0.000000373 -0.000000946 0.000000008 25 6 0.000000433 -0.000001621 -0.000000193 26 6 0.000000709 -0.000002080 -0.000000214 27 6 0.000000521 -0.000002740 0.000000086 28 6 0.000000366 -0.000002313 0.000000771 29 6 0.000000223 -0.000001951 0.000000415 30 6 0.000000104 -0.000001555 0.000000499 31 6 0.000000382 -0.000003315 0.000000129 32 1 -0.000000190 0.000002518 -0.000000674 33 1 -0.000000587 0.000002283 0.000000237 34 1 -0.000000023 0.000000360 -0.000000252 35 1 -0.000001055 -0.000000200 0.000001113 36 1 -0.000000209 0.000000299 0.000000456 37 1 0.000001020 -0.000001146 -0.000000703 38 1 0.000001011 -0.000001880 -0.000000501 39 1 0.000000965 -0.000002751 -0.000000120 40 1 -0.000000163 -0.000002134 0.000001033 41 1 -0.000000097 -0.000001286 0.000000591 42 1 -0.000000519 0.000001463 -0.000000054 43 1 0.000000051 0.000001570 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000903 RMS 0.000000171 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 86 DE= 2.27D-11 DEPred=-3.17D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00216 0.00308 0.00998 0.01076 Eigenvalues --- 0.01315 0.01577 0.01583 0.01648 0.01807 Eigenvalues --- 0.01872 0.01911 0.01984 0.02038 0.02093 Eigenvalues --- 0.02116 0.02146 0.02152 0.02185 0.02204 Eigenvalues --- 0.02209 0.02227 0.02252 0.02403 0.02453 Eigenvalues --- 0.02504 0.02563 0.02597 0.02607 0.02721 Eigenvalues --- 0.03076 0.03323 0.03560 0.04874 0.05314 Eigenvalues --- 0.05861 0.06308 0.06662 0.07223 0.07457 Eigenvalues --- 0.08417 0.08957 0.09508 0.10164 0.12235 Eigenvalues --- 0.13135 0.15030 0.15779 0.15827 0.15996 Eigenvalues --- 0.16001 0.16005 0.16017 0.16084 0.16275 Eigenvalues --- 0.16714 0.16934 0.17820 0.20903 0.21156 Eigenvalues --- 0.22007 0.22321 0.22835 0.23184 0.23838 Eigenvalues --- 0.23980 0.24322 0.24565 0.24762 0.24991 Eigenvalues --- 0.25542 0.26048 0.26256 0.28326 0.28804 Eigenvalues --- 0.29950 0.30208 0.30884 0.32100 0.32734 Eigenvalues --- 0.33365 0.34034 0.34420 0.34899 0.34950 Eigenvalues --- 0.35113 0.35262 0.35279 0.35403 0.35419 Eigenvalues --- 0.35439 0.35559 0.35700 0.35739 0.35995 Eigenvalues --- 0.36287 0.36400 0.38677 0.40859 0.42230 Eigenvalues --- 0.42542 0.44289 0.45382 0.45831 0.46348 Eigenvalues --- 0.46648 0.47810 0.48321 0.49086 0.50334 Eigenvalues --- 0.51002 0.51798 0.52484 0.53573 0.54448 Eigenvalues --- 0.55172 0.56779 0.58461 0.59877 0.62203 Eigenvalues --- 0.66294 0.67828 1.30798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.91783880D-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: 0.45373 0.54627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23988 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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-0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.120583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602475 5.320581 7.275784 2 9 0 -1.119141 7.952084 3.828802 3 9 0 3.884889 9.618817 3.853094 4 8 0 3.103376 5.632184 4.900492 5 1 0 3.261691 5.388478 3.966741 6 7 0 5.284383 7.423976 0.958192 7 7 0 4.383071 6.024204 2.473703 8 7 0 4.961322 7.076799 3.091392 9 7 0 2.044160 7.546155 8.476811 10 7 0 -0.357453 9.391264 15.466275 11 6 0 4.599603 6.279315 1.195772 12 6 0 5.489943 7.900216 2.173460 13 6 0 4.931849 7.178713 4.542061 14 6 0 3.527090 6.935587 5.058857 15 6 0 2.413307 8.014041 4.917160 16 6 0 1.054584 7.524867 4.576898 17 6 0 0.110767 8.382479 4.145534 18 6 0 0.345771 9.813729 4.261807 19 6 0 1.634921 10.188179 4.203259 20 6 0 2.660096 9.353694 4.354615 21 6 0 3.056720 7.588216 6.290878 22 6 0 2.273420 6.928333 7.355950 23 6 0 0.972419 5.537706 8.855432 24 6 0 1.307091 6.770669 9.344714 25 6 0 0.949167 7.317499 10.667127 26 6 0 0.335817 6.520301 11.642505 27 6 0 -0.003929 7.049122 12.877437 28 6 0 0.273111 8.393229 13.154178 29 6 0 0.890665 9.198556 12.191405 30 6 0 1.224800 8.659445 10.958078 31 6 0 -0.076179 8.946296 14.435020 32 1 0 4.250927 5.616882 0.416923 33 1 0 5.997901 8.817120 2.434972 34 1 0 0.823169 6.473151 4.691296 35 1 0 -0.477137 10.450473 4.581006 36 1 0 3.682842 8.380596 6.688904 37 1 0 0.394876 4.755528 9.325776 38 1 0 0.127567 5.474606 11.443614 39 1 0 -0.477722 6.429065 13.629972 40 1 0 1.103489 10.238322 12.413164 41 1 0 1.702895 9.273248 10.204058 42 1 0 5.311371 8.158830 4.820305 43 1 0 5.575018 6.403443 4.967574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949711 5.274363 0.000000 4 O 2.826980 4.935595 4.195361 0.000000 5 H 3.702348 5.077676 4.277506 0.977930 0.000000 6 N 7.608725 7.037359 3.893117 4.848613 4.157632 7 N 5.593459 5.985596 3.882286 2.771391 1.972512 8 N 5.645821 6.187239 2.863695 2.968454 2.550570 9 N 2.567242 5.636953 5.391009 4.192288 5.145745 10 N 9.353925 11.750838 12.365890 11.736430 12.702747 11 C 6.846058 6.514218 4.327175 4.047521 3.203415 12 C 6.913800 6.813431 2.889802 4.275088 3.806545 13 C 4.691549 6.141768 2.743156 2.421475 2.515027 14 C 3.350695 4.912613 2.963377 1.379665 1.912251 15 C 3.670870 3.696829 2.423447 2.479862 2.918327 16 C 3.527470 2.338214 3.594321 2.807937 3.131736 17 C 4.625892 1.340982 3.982217 4.133980 4.350210 18 C 5.554434 2.408149 3.567968 5.049517 5.307777 19 C 5.756299 3.567240 2.347157 4.837312 5.073406 20 C 5.090951 4.064926 1.349790 3.787362 4.029305 21 C 2.868281 4.861279 3.279024 2.400294 3.206630 22 C 1.743978 4.999831 4.701653 2.897948 3.851568 23 C 1.714468 5.955741 7.082467 4.493490 5.400217 24 C 2.543713 6.140653 6.701856 4.926854 5.886723 25 C 3.989449 7.172398 7.768242 6.382396 7.346024 26 C 4.702340 8.075943 9.103387 7.341858 8.292112 27 C 6.078396 9.161705 10.157018 8.677253 9.634445 28 C 6.764901 9.439047 10.052720 9.151890 10.117764 29 C 6.301483 8.690577 8.869579 8.412640 9.369288 30 C 4.984972 7.537970 7.647044 7.027639 7.982916 31 C 8.198679 10.703648 11.318989 10.583011 11.549213 32 H 7.358401 6.777294 5.287412 4.628120 3.692148 33 H 7.414784 7.303652 2.668072 4.959928 4.646369 34 H 2.935186 2.589152 4.468996 2.439330 2.765480 35 H 6.156493 2.686992 4.499865 6.011493 6.322970 36 H 3.746472 5.605609 3.100941 3.329860 4.066978 37 H 2.445413 6.536584 8.110612 5.261904 6.110525 38 H 4.423786 8.104168 9.429102 7.189764 8.107637 39 H 6.777289 9.939513 11.171134 9.469060 10.413648 40 H 7.129224 9.157415 9.021906 9.036387 9.976016 41 H 4.920208 7.096002 6.724230 6.583806 7.511685 42 H 5.276452 6.509785 2.258741 3.356428 3.550297 43 H 4.720331 6.964687 3.799636 2.590050 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619981 6.142708 0.000000 10 N 15.690284 14.234345 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424134 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894489 12.337364 14 C 4.487990 2.871645 2.438827 3.775485 11.376923 15 C 4.925919 3.716168 3.271732 3.609197 10.993529 16 C 5.567442 4.213579 4.203581 4.023560 11.138035 17 C 6.151763 5.158398 5.132631 4.816369 11.375239 18 C 6.404271 5.818729 5.492173 5.078649 11.234460 19 C 5.611582 5.280377 4.688483 5.040934 11.465608 20 C 4.705994 4.194279 3.474999 4.543024 11.514165 21 C 5.781608 4.333147 3.758426 2.409430 9.954671 22 C 7.088221 5.394851 5.043145 1.300228 8.874959 23 C 9.193338 7.252289 7.176650 2.307781 7.766706 24 C 9.304806 7.565028 7.249217 1.377644 6.863799 25 C 10.633384 8.977556 8.575960 2.459426 5.388838 26 C 11.809297 10.034606 9.737891 3.740646 4.831591 27 C 13.045121 11.337280 10.973658 4.879264 3.508944 28 C 13.220982 11.686599 11.179086 5.072663 2.596050 29 C 12.191758 10.803108 10.192268 4.226013 3.509945 30 C 10.862980 9.428881 8.851617 2.840326 4.833520 31 C 14.583483 13.095672 12.551865 6.477382 1.157842 32 H 2.150951 2.100885 3.128706 8.576346 16.185367 33 H 2.151938 3.226384 2.129343 7.331524 14.509825 34 H 5.894282 4.218077 4.477542 4.119743 11.225393 35 H 7.448462 6.903203 6.570956 5.474422 10.937336 36 H 6.026700 4.879633 4.034413 2.564797 9.715332 37 H 10.052082 8.029081 8.068969 3.350892 7.730574 38 H 11.846386 9.943373 9.782219 4.094700 5.635358 39 H 13.955848 12.175941 11.877054 5.844899 3.487277 40 H 12.514664 11.283055 10.572300 4.860813 3.489032 41 H 10.086273 8.803296 8.125992 2.466312 5.652423 42 H 3.931495 3.305284 2.069411 4.941668 12.123990 43 H 4.147421 2.789973 2.085687 5.107592 12.423527 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620610 1.516421 0.000000 15 C 4.651655 4.123898 2.679837 1.556809 0.000000 16 C 5.054758 5.058637 3.892842 2.587049 1.483643 17 C 5.768366 5.749538 4.984889 3.820854 2.456185 18 C 6.323586 5.872413 5.296599 4.363460 2.818345 19 C 5.754436 4.920981 4.476763 3.858977 2.417108 20 C 4.815785 3.857210 3.150640 2.663620 1.473781 21 C 5.482136 4.792812 2.596567 1.471410 1.575566 22 C 6.616657 6.176470 3.879163 2.616941 2.673206 23 C 8.507459 8.404655 6.080720 4.784810 4.870153 24 C 8.802688 8.378485 6.030824 4.829509 4.730002 25 C 10.203435 9.648865 7.307356 6.184193 5.974195 26 C 11.285929 10.868854 8.483709 7.328104 7.195658 27 C 12.579604 12.061597 9.687992 8.579696 8.374970 28 C 12.891495 12.166946 9.866481 8.845752 8.518961 29 C 11.965874 11.099471 8.883884 7.933789 7.525700 30 C 10.599856 9.794764 7.556458 6.563006 6.190460 31 C 14.291726 13.506363 11.228327 10.243971 9.882121 32 H 1.080276 3.135951 4.463153 4.879597 5.419903 33 H 3.151397 1.080335 2.874138 4.065691 4.433453 34 H 5.149535 5.491337 4.171491 2.767696 2.225735 35 H 7.391323 6.921426 6.321634 5.349448 3.795242 36 H 5.952339 4.887291 2.759252 2.183887 2.210240 37 H 9.278935 9.327614 7.024235 5.724511 5.841906 38 H 11.210037 10.980638 8.580008 7.379454 7.366678 39 H 13.431716 13.001114 10.602620 9.474128 9.315755 40 H 12.398647 11.382410 9.272098 8.418297 7.927997 41 H 9.924907 8.984289 6.846271 5.938471 5.481020 42 H 4.144445 2.665437 1.087237 2.176439 2.903295 43 H 3.897863 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636340 3.729878 4.052071 3.624841 2.650157 22 C 3.092660 4.135019 4.649200 4.579710 3.878131 23 C 4.718201 5.569409 6.307016 6.611243 6.137375 24 C 4.833699 5.573203 6.001690 6.182346 5.779595 25 C 6.094671 6.660952 6.900969 7.105819 6.849903 26 C 7.172767 7.728061 8.082170 8.395439 8.157434 27 C 8.381273 8.833863 9.055077 9.369145 9.222070 28 C 8.656471 9.010113 9.005407 9.230131 9.168015 29 C 7.798001 8.124670 7.972068 8.083548 8.035560 30 C 6.483495 6.908585 6.851650 6.937782 6.793216 31 C 10.024054 10.306617 10.218842 10.447922 10.453121 32 H 5.582329 6.220289 6.902674 6.486646 5.656847 33 H 5.540230 6.145998 6.023050 4.903288 3.887658 34 H 1.082934 2.109717 3.401740 3.833870 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368148 3.693206 2.727972 37 H 5.536813 6.330118 7.157624 7.569121 7.140503 38 H 7.225976 7.856079 8.393685 8.769985 8.468467 39 H 9.246993 9.701376 9.994828 10.366152 10.219177 40 H 8.292907 8.531317 8.197502 8.227240 8.255047 41 H 5.928075 6.327247 6.119171 6.070528 5.927789 42 H 4.310614 5.248964 5.263820 4.244442 2.945135 43 H 4.673815 5.869445 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721795 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953506 3.764531 2.421822 30 C 5.127009 4.131789 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621922 5.705962 4.230996 32 H 6.309963 7.333521 9.053359 9.471158 10.902312 33 H 5.002875 6.454092 8.788193 8.598615 9.772766 34 H 2.964925 3.067703 4.270523 4.687963 6.036503 35 H 4.858427 5.260356 6.671372 6.278323 6.992191 36 H 1.085505 2.130842 4.485785 3.910164 4.942612 37 H 4.931545 3.482847 1.080084 2.212078 2.944513 38 H 6.292692 4.840145 2.723314 2.734308 2.161993 39 H 8.227892 6.868871 5.068891 4.654641 3.406431 40 H 6.951299 6.156312 5.896646 4.634809 3.406415 41 H 4.470476 3.733074 4.038151 2.675450 2.146507 42 H 2.751661 4.144003 6.479124 6.199316 7.343160 43 H 3.081663 4.108577 6.086778 6.124492 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923000 13.244603 13.629702 12.757671 11.381150 33 H 11.050486 12.173449 12.159534 11.018953 9.769888 34 H 6.968432 8.247954 8.695381 7.980227 6.649343 35 H 8.122310 8.979080 8.848412 7.833029 6.838963 36 H 6.261106 7.325507 7.309322 6.224373 4.934124 37 H 2.912927 4.246636 5.282458 5.310192 4.312048 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601357 9.716031 9.741276 8.657759 7.390734 43 H 8.486318 9.700902 9.954394 9.052047 7.739515 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092841 5.545537 6.112531 0.000000 35 H 9.976217 7.940892 7.014230 4.185935 0.000000 36 H 8.628590 6.877396 4.862714 3.975741 5.102259 37 H 6.624863 9.745702 9.765941 4.961055 7.463621 38 H 4.587227 11.773285 11.260056 6.861105 8.498253 39 H 2.673161 14.057183 13.151598 9.032950 9.902297 40 H 2.673733 13.235326 11.204437 8.595484 7.992877 41 H 4.601418 10.754045 8.888972 6.245399 6.144681 42 H 11.049369 5.193823 2.567972 4.796052 6.230226 43 H 11.315241 4.804198 3.524023 4.760384 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609995 2.252502 0.000000 39 H 8.324493 4.699814 2.461205 0.000000 40 H 6.547623 6.332071 4.958371 4.300149 0.000000 41 H 4.131988 4.784568 4.295095 4.957958 2.484111 42 H 2.488564 7.486899 8.828653 10.682505 8.926482 43 H 3.233024 6.967311 8.513316 10.567566 9.494087 41 42 43 41 H 0.000000 42 H 6.576308 0.000000 43 H 7.116873 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973489400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000025 -0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2471 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2348 1829. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000000335 -0.000000667 2 9 -0.000000199 0.000000273 0.000000508 3 9 -0.000000676 0.000001477 0.000000426 4 8 0.000000379 0.000001179 -0.000000899 5 1 0.000000285 0.000001202 -0.000000744 6 7 -0.000000433 0.000002906 -0.000000632 7 7 0.000000181 0.000002259 -0.000000695 8 7 -0.000000160 0.000001854 -0.000000420 9 7 0.000000119 -0.000000560 0.000000133 10 7 0.000000299 -0.000003347 0.000001003 11 6 -0.000000297 0.000002391 -0.000000467 12 6 -0.000000673 0.000002248 -0.000000134 13 6 -0.000000169 0.000001564 -0.000000621 14 6 -0.000000109 0.000000395 -0.000000169 15 6 -0.000000020 0.000001164 0.000000378 16 6 -0.000000230 0.000000601 -0.000000000 17 6 -0.000000555 0.000000056 0.000000368 18 6 -0.000000835 0.000000707 0.000000875 19 6 -0.000000781 0.000000670 0.000000998 20 6 -0.000001038 0.000000731 0.000000534 21 6 -0.000000024 0.000000506 -0.000000590 22 6 0.000000160 -0.000000157 -0.000000185 23 6 0.000000680 -0.000000880 -0.000000594 24 6 0.000000409 -0.000000929 -0.000000022 25 6 0.000000440 -0.000001574 -0.000000096 26 6 0.000000781 -0.000001994 -0.000000259 27 6 0.000000653 -0.000002534 0.000000121 28 6 0.000000363 -0.000002486 0.000000566 29 6 0.000000100 -0.000001989 0.000000570 30 6 0.000000052 -0.000001655 0.000000435 31 6 0.000000406 -0.000003185 0.000000377 32 1 -0.000000143 0.000002607 -0.000000831 33 1 -0.000000657 0.000002416 0.000000097 34 1 0.000000029 0.000000354 -0.000000231 35 1 -0.000000974 -0.000000019 0.000001167 36 1 -0.000000223 0.000000406 0.000000260 37 1 0.000000949 -0.000001215 -0.000000739 38 1 0.000001016 -0.000001978 -0.000000476 39 1 0.000000979 -0.000002829 -0.000000127 40 1 -0.000000197 -0.000002079 0.000000975 41 1 -0.000000144 -0.000001203 0.000000587 42 1 -0.000000418 0.000001426 -0.000000077 43 1 0.000000075 0.000001554 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003347 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000072 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 87 DE= 4.55D-12 DEPred=-4.12D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00216 0.00300 0.01039 0.01059 Eigenvalues --- 0.01315 0.01579 0.01592 0.01665 0.01807 Eigenvalues --- 0.01872 0.01906 0.01984 0.02038 0.02093 Eigenvalues --- 0.02116 0.02145 0.02151 0.02184 0.02203 Eigenvalues --- 0.02210 0.02228 0.02249 0.02391 0.02448 Eigenvalues --- 0.02503 0.02553 0.02600 0.02618 0.02706 Eigenvalues --- 0.03153 0.03323 0.03564 0.04759 0.05402 Eigenvalues --- 0.05856 0.06270 0.06651 0.07173 0.07501 Eigenvalues --- 0.08448 0.09005 0.09413 0.10466 0.12569 Eigenvalues --- 0.13022 0.15154 0.15803 0.15858 0.15996 Eigenvalues --- 0.16001 0.16004 0.16014 0.16091 0.16310 Eigenvalues --- 0.16565 0.16938 0.17790 0.20916 0.21340 Eigenvalues --- 0.22016 0.22305 0.22852 0.23102 0.23854 Eigenvalues --- 0.23985 0.24357 0.24627 0.24760 0.24990 Eigenvalues --- 0.25544 0.26012 0.26235 0.28360 0.28729 Eigenvalues --- 0.29901 0.30650 0.31364 0.32297 0.32913 Eigenvalues --- 0.33364 0.34275 0.34417 0.34883 0.34978 Eigenvalues --- 0.35139 0.35269 0.35283 0.35402 0.35427 Eigenvalues --- 0.35445 0.35561 0.35698 0.35709 0.36006 Eigenvalues --- 0.36272 0.36294 0.38932 0.40548 0.42212 Eigenvalues --- 0.42530 0.44773 0.45649 0.45929 0.46380 Eigenvalues --- 0.46681 0.47789 0.48612 0.49643 0.50464 Eigenvalues --- 0.51694 0.51849 0.52473 0.53539 0.54262 Eigenvalues --- 0.55307 0.56643 0.58120 0.59255 0.61697 Eigenvalues --- 0.65367 0.68643 1.30560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.62627486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61985 0.38015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 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-0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000012 0.000004 NO Predicted change in Energy=-1.350155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602472 5.320582 7.275783 2 9 0 -1.119138 7.952096 3.828803 3 9 0 3.884897 9.618816 3.853098 4 8 0 3.103372 5.632184 4.900491 5 1 0 3.261686 5.388478 3.966739 6 7 0 5.284380 7.423974 0.958192 7 7 0 4.383067 6.024202 2.473702 8 7 0 4.961321 7.076795 3.091392 9 7 0 2.044160 7.546154 8.476811 10 7 0 -0.357457 9.391264 15.466274 11 6 0 4.599598 6.279314 1.195771 12 6 0 5.489943 7.900211 2.173460 13 6 0 4.931849 7.178708 4.542061 14 6 0 3.527090 6.935586 5.058857 15 6 0 2.413309 8.014043 4.917160 16 6 0 1.054586 7.524872 4.576898 17 6 0 0.110771 8.382487 4.145535 18 6 0 0.345778 9.813737 4.261810 19 6 0 1.634930 10.188183 4.203263 20 6 0 2.660103 9.353695 4.354618 21 6 0 3.056721 7.588214 6.290878 22 6 0 2.273420 6.928332 7.355950 23 6 0 0.972416 5.537706 8.855431 24 6 0 1.307090 6.770669 9.344713 25 6 0 0.949166 7.317499 10.667127 26 6 0 0.335836 6.520294 11.642512 27 6 0 -0.003911 7.049115 12.877444 28 6 0 0.273109 8.393229 13.154177 29 6 0 0.890643 9.198562 12.191396 30 6 0 1.224779 8.659451 10.958070 31 6 0 -0.076183 8.946295 14.435019 32 1 0 4.250920 5.616883 0.416922 33 1 0 5.997903 8.817114 2.434972 34 1 0 0.823168 6.473157 4.691295 35 1 0 -0.477128 10.450482 4.581010 36 1 0 3.682846 8.380593 6.688905 37 1 0 0.394869 4.755530 9.325773 38 1 0 0.127604 5.474594 11.443627 39 1 0 -0.477688 6.429054 13.629985 40 1 0 1.103451 10.238332 12.413150 41 1 0 1.702859 9.273258 10.204044 42 1 0 5.311375 8.158823 4.820305 43 1 0 5.575016 6.403435 4.967573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949711 5.274364 0.000000 4 O 2.826979 4.935595 4.195360 0.000000 5 H 3.702347 5.077675 4.277507 0.977930 0.000000 6 N 7.608724 7.037356 3.893118 4.848611 4.157631 7 N 5.593458 5.985594 3.882287 2.771390 1.972511 8 N 5.645820 6.187238 2.863696 2.968453 2.550569 9 N 2.567242 5.636952 5.391008 4.192288 5.145745 10 N 9.353925 11.750834 12.365889 11.736430 12.702747 11 C 6.846056 6.514215 4.327177 4.047520 3.203414 12 C 6.913799 6.813428 2.889802 4.275087 3.806544 13 C 4.691548 6.141768 2.743157 2.421474 2.515027 14 C 3.350695 4.912613 2.963377 1.379665 1.912251 15 C 3.670871 3.696829 2.423447 2.479862 2.918327 16 C 3.527472 2.338213 3.594321 2.807937 3.131736 17 C 4.625894 1.340982 3.982217 4.133980 4.350210 18 C 5.554435 2.408149 3.567968 5.049517 5.307777 19 C 5.756299 3.567240 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349789 3.787362 4.029305 21 C 2.868281 4.861279 3.279023 2.400294 3.206630 22 C 1.743978 4.999831 4.701652 2.897948 3.851568 23 C 1.714468 5.955742 7.082467 4.493490 5.400216 24 C 2.543713 6.140653 6.701856 4.926854 5.886723 25 C 3.989448 7.172397 7.768241 6.382396 7.346024 26 C 4.702340 8.075956 9.103387 7.341856 8.292111 27 C 6.078396 9.161715 10.157018 8.677251 9.634444 28 C 6.764900 9.439044 10.052719 9.151890 10.117763 29 C 6.301482 8.690562 8.869577 8.412640 9.369288 30 C 4.984971 7.537954 7.647041 7.027640 7.982917 31 C 8.198679 10.703645 11.318988 10.583011 11.549212 32 H 7.358400 6.777291 5.287414 4.628119 3.692147 33 H 7.414783 7.303650 2.668071 4.959927 4.646368 34 H 2.935187 2.589152 4.468996 2.439329 2.765480 35 H 6.156494 2.686992 4.499864 6.011493 6.322970 36 H 3.746472 5.605609 3.100940 3.329860 4.066978 37 H 2.445413 6.536584 8.110611 5.261904 6.110525 38 H 4.423786 8.104193 9.429102 7.189761 8.107635 39 H 6.777289 9.939531 11.171134 9.469058 10.413646 40 H 7.129223 9.157390 9.021903 9.036389 9.976017 41 H 4.920207 7.095974 6.724226 6.583808 7.511686 42 H 5.276452 6.509786 2.258741 3.356428 3.550297 43 H 4.720330 6.964686 3.799636 2.590049 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188015 6.619981 6.142709 0.000000 10 N 15.690284 14.234345 13.666889 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819763 15.424133 12 C 1.321338 2.198802 1.341661 7.192427 14.598432 13 C 3.609509 2.431492 1.454543 4.894489 12.337365 14 C 4.487989 2.871644 2.438827 3.775485 11.376923 15 C 4.925918 3.716167 3.271732 3.609197 10.993529 16 C 5.567439 4.213577 4.203580 4.023559 11.138033 17 C 6.151760 5.158396 5.132630 4.816368 11.375236 18 C 6.404268 5.818729 5.492173 5.078648 11.234457 19 C 5.611580 5.280377 4.688483 5.040933 11.465605 20 C 4.705993 4.194279 3.474999 4.543024 11.514164 21 C 5.781608 4.333147 3.758426 2.409430 9.954671 22 C 7.088220 5.394850 5.043145 1.300228 8.874959 23 C 9.193336 7.252288 7.176650 2.307781 7.766705 24 C 9.304805 7.565027 7.249217 1.377644 6.863799 25 C 10.633383 8.977555 8.575960 2.459426 5.388838 26 C 11.809294 10.034603 9.737888 3.740645 4.831591 27 C 13.045119 11.337278 10.973656 4.879264 3.508944 28 C 13.220982 11.686598 11.179087 5.072663 2.596050 29 C 12.191758 10.803109 10.192271 4.226014 3.509945 30 C 10.862980 9.428882 8.851620 2.840327 4.833520 31 C 14.583483 13.095672 12.551866 6.477383 1.157842 32 H 2.150951 2.100885 3.128706 8.576345 16.185366 33 H 2.151938 3.226384 2.129343 7.331524 14.509827 34 H 5.894279 4.218075 4.477542 4.119742 11.225391 35 H 7.448459 6.903202 6.570955 5.474420 10.937332 36 H 6.026700 4.879634 4.034413 2.564798 9.715333 37 H 10.052081 8.029080 8.068969 3.350892 7.730573 38 H 11.846383 9.943369 9.782214 4.094697 5.635359 39 H 13.955846 12.175939 11.877050 5.844897 3.487277 40 H 12.514665 11.283057 10.572306 4.860814 3.489032 41 H 10.086274 8.803298 8.125998 2.466314 5.652423 42 H 3.931495 3.305284 2.069411 4.941669 12.123993 43 H 4.147422 2.789973 2.085687 5.107594 12.423529 11 12 13 14 15 11 C 0.000000 12 C 2.091865 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620609 1.516421 0.000000 15 C 4.651654 4.123896 2.679837 1.556809 0.000000 16 C 5.054755 5.058635 3.892842 2.587049 1.483643 17 C 5.768364 5.749536 4.984889 3.820853 2.456184 18 C 6.323585 5.872411 5.296599 4.363460 2.818345 19 C 5.754435 4.920979 4.476763 3.858977 2.417108 20 C 4.815784 3.857209 3.150640 2.663620 1.473781 21 C 5.482136 4.792812 2.596567 1.471410 1.575567 22 C 6.616656 6.176469 3.879163 2.616941 2.673206 23 C 8.507457 8.404655 6.080720 4.784810 4.870153 24 C 8.802687 8.378484 6.030824 4.829510 4.730003 25 C 10.203434 9.648864 7.307356 6.184193 5.974195 26 C 11.285927 10.868852 8.483705 7.328103 7.195661 27 C 12.579602 12.061595 9.687989 8.579695 8.374972 28 C 12.891494 12.166946 9.866482 8.845752 8.518960 29 C 11.965874 11.099474 8.883889 7.933790 7.525696 30 C 10.599856 9.794766 7.556464 6.563007 6.190456 31 C 14.291725 13.506364 11.228329 10.243971 9.882120 32 H 1.080276 3.135951 4.463153 4.879597 5.419901 33 H 3.151397 1.080335 2.874138 4.065690 4.433452 34 H 5.149533 5.491335 4.171491 2.767696 2.225735 35 H 7.391321 6.921424 6.321634 5.349448 3.795242 36 H 5.952339 4.887291 2.759253 2.183887 2.210240 37 H 9.278933 9.327614 7.024235 5.724511 5.841906 38 H 11.210034 10.980633 8.579999 7.379451 7.366683 39 H 13.431714 13.001111 10.602614 9.474125 9.315759 40 H 12.398647 11.382415 9.272107 8.418300 7.927991 41 H 9.924907 8.984294 6.846281 5.938474 5.481013 42 H 4.144445 2.665437 1.087237 2.176439 2.903296 43 H 3.897863 3.170906 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636340 3.729878 4.052071 3.624841 2.650157 22 C 3.092660 4.135019 4.649200 4.579709 3.878131 23 C 4.718201 5.569410 6.307017 6.611243 6.137375 24 C 4.833699 5.573203 6.001690 6.182346 5.779595 25 C 6.094670 6.660951 6.900968 7.105818 6.849903 26 C 7.172774 7.728071 8.082180 8.395445 8.157437 27 C 8.381278 8.833871 9.055085 9.369150 9.222072 28 C 8.656469 9.010111 9.005405 9.230129 9.168013 29 C 7.797993 8.124657 7.972054 8.083538 8.035555 30 C 6.483486 6.908571 6.851636 6.937771 6.793210 31 C 10.024052 10.306615 10.218839 10.447920 10.453120 32 H 5.582327 6.220286 6.902672 6.486645 5.656847 33 H 5.540228 6.145995 6.023048 4.903286 3.887656 34 H 1.082934 2.109717 3.401740 3.833870 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385026 4.368147 3.693205 2.727971 37 H 5.536813 6.330118 7.157624 7.569121 7.140503 38 H 7.225988 7.856098 8.393703 8.769996 8.468472 39 H 9.247002 9.701390 9.994842 10.366161 10.219182 40 H 8.292894 8.531297 8.197480 8.227225 8.255040 41 H 5.928059 6.327223 6.119144 6.070509 5.927779 42 H 4.310614 5.248964 5.263820 4.244443 2.945136 43 H 4.673815 5.869444 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406150 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309962 7.333520 9.053358 9.471157 10.902310 33 H 5.002875 6.454092 8.788193 8.598615 9.772766 34 H 2.964925 3.067703 4.270524 4.687963 6.036502 35 H 4.858427 5.260356 6.671373 6.278322 6.992190 36 H 1.085505 2.130843 4.485785 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292689 4.840143 2.723316 2.734307 2.161993 39 H 8.227890 6.868870 5.068892 4.654641 3.406431 40 H 6.951302 6.156313 5.896644 4.634809 3.406415 41 H 4.470479 3.733076 4.038150 2.675450 2.146507 42 H 2.751662 4.144004 6.479125 6.199317 7.343161 43 H 3.081664 4.108577 6.086778 6.124493 7.397224 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922999 13.244602 13.629700 12.757669 11.381149 33 H 11.050483 12.173447 12.159535 11.018957 9.769891 34 H 6.968439 8.247959 8.695379 7.980220 6.649334 35 H 8.122322 8.979090 8.848409 7.833012 6.838946 36 H 6.261103 7.325505 7.309323 6.224377 4.934128 37 H 2.912929 4.246637 5.282457 5.310189 4.312045 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601353 9.716028 9.741278 8.657766 7.390741 43 H 8.486311 9.700897 9.954396 9.052056 7.739524 31 32 33 34 35 31 C 0.000000 32 H 15.043797 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092839 5.545534 6.112529 0.000000 35 H 9.976213 7.940890 7.014228 4.185935 0.000000 36 H 8.628591 6.877396 4.862714 3.975741 5.102259 37 H 6.624861 9.745701 9.765940 4.961056 7.463621 38 H 4.587228 11.773283 11.260050 6.861117 8.498275 39 H 2.673161 14.057182 13.151594 9.032959 9.902314 40 H 2.673733 13.235325 11.204443 8.595472 7.992850 41 H 4.601418 10.754043 8.888979 6.245384 6.144649 42 H 11.049371 5.193823 2.567972 4.796052 6.230227 43 H 11.315243 4.804198 3.524024 4.760384 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609989 2.252507 0.000000 39 H 8.324489 4.699816 2.461205 0.000000 40 H 6.547629 6.332068 4.958371 4.300149 0.000000 41 H 4.131997 4.784565 4.295095 4.957959 2.484111 42 H 2.488565 7.486900 8.828644 10.682500 8.926493 43 H 3.233025 6.967311 8.513303 10.567557 9.494101 41 42 43 41 H 0.000000 42 H 6.576321 0.000000 43 H 7.116890 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266066 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974806544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000014 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2237 2146. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000546 -0.000000351 -0.000000593 2 9 -0.000000228 0.000000274 0.000000499 3 9 -0.000000564 0.000001489 0.000000355 4 8 0.000000408 0.000001050 -0.000000941 5 1 0.000000278 0.000001306 -0.000000620 6 7 -0.000000487 0.000002798 -0.000000184 7 7 -0.000000087 0.000001755 -0.000000826 8 7 -0.000000055 0.000002186 -0.000000208 9 7 0.000000209 -0.000000464 -0.000000008 10 7 0.000000337 -0.000003369 0.000000960 11 6 -0.000000084 0.000002721 -0.000000704 12 6 -0.000000576 0.000002295 -0.000000807 13 6 -0.000000167 0.000001584 -0.000000450 14 6 -0.000000292 0.000000099 -0.000000185 15 6 -0.000000013 0.000001264 0.000000537 16 6 -0.000000191 0.000000485 0.000000011 17 6 -0.000000613 -0.000000045 0.000000359 18 6 -0.000000700 0.000000935 0.000000858 19 6 -0.000000891 0.000000603 0.000000977 20 6 -0.000001133 0.000000794 0.000000559 21 6 -0.000000034 0.000000617 -0.000000623 22 6 0.000000158 -0.000000135 -0.000000091 23 6 0.000000698 -0.000001038 -0.000000680 24 6 0.000000417 -0.000000984 -0.000000159 25 6 0.000000418 -0.000001550 -0.000000044 26 6 0.000000665 -0.000002067 -0.000000200 27 6 0.000000583 -0.000002534 0.000000091 28 6 0.000000394 -0.000002456 0.000000534 29 6 0.000000179 -0.000002002 0.000000607 30 6 0.000000129 -0.000001532 0.000000494 31 6 0.000000359 -0.000003157 0.000000457 32 1 -0.000000128 0.000002624 -0.000000711 33 1 -0.000000703 0.000002343 0.000000150 34 1 0.000000046 0.000000399 -0.000000248 35 1 -0.000000991 -0.000000039 0.000001167 36 1 -0.000000236 0.000000399 0.000000253 37 1 0.000000969 -0.000001183 -0.000000738 38 1 0.000000940 -0.000001948 -0.000000515 39 1 0.000000894 -0.000002810 -0.000000156 40 1 -0.000000117 -0.000002119 0.000001006 41 1 -0.000000064 -0.000001235 0.000000601 42 1 -0.000000396 0.000001512 -0.000000084 43 1 0.000000125 0.000001488 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000095 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 88 DE= 1.73D-11 DEPred=-1.35D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00231 0.00274 0.00920 0.01060 Eigenvalues --- 0.01324 0.01559 0.01586 0.01655 0.01806 Eigenvalues --- 0.01874 0.01906 0.01984 0.02033 0.02093 Eigenvalues --- 0.02116 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02211 0.02227 0.02256 0.02362 0.02448 Eigenvalues --- 0.02503 0.02543 0.02577 0.02607 0.02688 Eigenvalues --- 0.03031 0.03328 0.03507 0.04864 0.05326 Eigenvalues --- 0.05878 0.06326 0.06659 0.07175 0.07439 Eigenvalues --- 0.08382 0.08841 0.09297 0.10217 0.12178 Eigenvalues --- 0.13116 0.15087 0.15700 0.15825 0.15996 Eigenvalues --- 0.16002 0.16005 0.16015 0.16096 0.16305 Eigenvalues --- 0.16502 0.16773 0.17817 0.20729 0.21174 Eigenvalues --- 0.22004 0.22328 0.22808 0.23095 0.23813 Eigenvalues --- 0.23971 0.24352 0.24520 0.24762 0.24986 Eigenvalues --- 0.25572 0.25998 0.26159 0.28421 0.28831 Eigenvalues --- 0.29409 0.29941 0.30762 0.32212 0.32684 Eigenvalues --- 0.33334 0.33714 0.34412 0.34910 0.34935 Eigenvalues --- 0.35087 0.35269 0.35282 0.35387 0.35413 Eigenvalues --- 0.35438 0.35555 0.35647 0.35708 0.35991 Eigenvalues --- 0.36240 0.36382 0.38668 0.40529 0.42212 Eigenvalues --- 0.42530 0.43960 0.45527 0.45817 0.46449 Eigenvalues --- 0.46651 0.47805 0.48421 0.49207 0.50151 Eigenvalues --- 0.51066 0.51669 0.52463 0.53478 0.54263 Eigenvalues --- 0.55444 0.56661 0.57625 0.58987 0.61341 Eigenvalues --- 0.65188 0.67438 1.30368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.65121662D-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: 0.32959 0.67041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23988 -0.00000 -0.00000 0.00000 -0.00000 3.23988 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 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 0.000008 0.000004 NO Predicted change in Energy=-1.920007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602473 5.320581 7.275784 2 9 0 -1.119141 7.952088 3.828803 3 9 0 3.884890 9.618816 3.853092 4 8 0 3.103374 5.632184 4.900491 5 1 0 3.261689 5.388479 3.966739 6 7 0 5.284384 7.423974 0.958192 7 7 0 4.383070 6.024204 2.473703 8 7 0 4.961322 7.076798 3.091392 9 7 0 2.044160 7.546155 8.476811 10 7 0 -0.357454 9.391264 15.466274 11 6 0 4.599602 6.279315 1.195771 12 6 0 5.489945 7.900213 2.173460 13 6 0 4.931848 7.178712 4.542061 14 6 0 3.527090 6.935587 5.058857 15 6 0 2.413307 8.014042 4.917160 16 6 0 1.054584 7.524869 4.576899 17 6 0 0.110767 8.382482 4.145535 18 6 0 0.345772 9.813732 4.261809 19 6 0 1.634923 10.188180 4.203261 20 6 0 2.660098 9.353694 4.354616 21 6 0 3.056720 7.588215 6.290878 22 6 0 2.273420 6.928333 7.355950 23 6 0 0.972417 5.537706 8.855432 24 6 0 1.307091 6.770669 9.344714 25 6 0 0.949167 7.317499 10.667127 26 6 0 0.335824 6.520298 11.642508 27 6 0 -0.003923 7.049120 12.877440 28 6 0 0.273111 8.393229 13.154178 29 6 0 0.890658 9.198558 12.191402 30 6 0 1.224793 8.659447 10.958076 31 6 0 -0.076180 8.946296 14.435019 32 1 0 4.250925 5.616882 0.416923 33 1 0 5.997905 8.817116 2.434972 34 1 0 0.823168 6.473153 4.691296 35 1 0 -0.477135 10.450476 4.581008 36 1 0 3.682844 8.380594 6.688905 37 1 0 0.394873 4.755529 9.325775 38 1 0 0.127580 5.474602 11.443619 39 1 0 -0.477711 6.429062 13.629976 40 1 0 1.103477 10.238325 12.413159 41 1 0 1.702884 9.273251 10.204053 42 1 0 5.311370 8.158829 4.820304 43 1 0 5.575018 6.403442 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826980 4.935595 4.195360 0.000000 5 H 3.702349 5.077676 4.277506 0.977930 0.000000 6 N 7.608726 7.037361 3.893117 4.848612 4.157631 7 N 5.593459 5.985596 3.882285 2.771390 1.972511 8 N 5.645821 6.187240 2.863696 2.968454 2.550570 9 N 2.567242 5.636952 5.391010 4.192289 5.145745 10 N 9.353925 11.750835 12.365891 11.736431 12.702748 11 C 6.846058 6.514219 4.327174 4.047520 3.203414 12 C 6.913801 6.813433 2.889803 4.275088 3.806545 13 C 4.691549 6.141768 2.743157 2.421475 2.515027 14 C 3.350695 4.912613 2.963378 1.379664 1.912251 15 C 3.670871 3.696829 2.423447 2.479863 2.918328 16 C 3.527471 2.338213 3.594321 2.807937 3.131736 17 C 4.625893 1.340982 3.982217 4.133980 4.350211 18 C 5.554435 2.408149 3.567968 5.049517 5.307778 19 C 5.756299 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279025 2.400294 3.206630 22 C 1.743978 4.999831 4.701654 2.897949 3.851568 23 C 1.714468 5.955741 7.082469 4.493491 5.400218 24 C 2.543713 6.140653 6.701858 4.926855 5.886724 25 C 3.989448 7.172397 7.768243 6.382397 7.346025 26 C 4.702340 8.075947 9.103388 7.341858 8.292112 27 C 6.078396 9.161708 10.157020 8.677253 9.634445 28 C 6.764901 9.439045 10.052721 9.151891 10.117764 29 C 6.301483 8.690571 8.869580 8.412640 9.369289 30 C 4.984971 7.537964 7.647045 7.027640 7.982917 31 C 8.198679 10.703646 11.318990 10.583012 11.549213 32 H 7.358401 6.777294 5.287411 4.628119 3.692147 33 H 7.414785 7.303655 2.668074 4.959928 4.646369 34 H 2.935186 2.589152 4.468996 2.439330 2.765481 35 H 6.156493 2.686992 4.499865 6.011493 6.322970 36 H 3.746471 5.605609 3.100944 3.329860 4.066978 37 H 2.445413 6.536584 8.110613 5.261905 6.110526 38 H 4.423786 8.104176 9.429103 7.189764 8.107638 39 H 6.777289 9.939518 11.171136 9.469060 10.413648 40 H 7.129223 9.157406 9.021907 9.036388 9.976016 41 H 4.920207 7.095992 6.724230 6.583807 7.511686 42 H 5.276452 6.509784 2.258741 3.356428 3.550297 43 H 4.720331 6.964687 3.799636 2.590051 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619981 6.142709 0.000000 10 N 15.690285 14.234345 13.666889 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192429 14.598432 13 C 3.609509 2.431492 1.454543 4.894489 12.337364 14 C 4.487990 2.871644 2.438827 3.775485 11.376923 15 C 4.925921 3.716168 3.271733 3.609197 10.993528 16 C 5.567444 4.213579 4.203582 4.023559 11.138033 17 C 6.151764 5.158397 5.132632 4.816368 11.375237 18 C 6.404273 5.818730 5.492175 5.078649 11.234458 19 C 5.611584 5.280377 4.688484 5.040933 11.465606 20 C 4.705996 4.194278 3.475000 4.543025 11.514164 21 C 5.781609 4.333146 3.758426 2.409430 9.954671 22 C 7.088221 5.394850 5.043146 1.300228 8.874958 23 C 9.193338 7.252289 7.176651 2.307781 7.766705 24 C 9.304806 7.565028 7.249217 1.377644 6.863799 25 C 10.633385 8.977556 8.575960 2.459426 5.388838 26 C 11.809297 10.034605 9.737890 3.740645 4.831591 27 C 13.045121 11.337279 10.973657 4.879264 3.508944 28 C 13.220983 11.686599 11.179086 5.072663 2.596050 29 C 12.191759 10.803108 10.192269 4.226013 3.509945 30 C 10.862981 9.428881 8.851618 2.840327 4.833520 31 C 14.583484 13.095672 12.551866 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576345 16.185366 33 H 2.151938 3.226384 2.129343 7.331526 14.509827 34 H 5.894283 4.218077 4.477544 4.119742 11.225391 35 H 7.448464 6.903203 6.570957 5.474422 10.937334 36 H 6.026701 4.879633 4.034413 2.564797 9.715332 37 H 10.052083 8.029081 8.068970 3.350892 7.730574 38 H 11.846386 9.943372 9.782218 4.094699 5.635358 39 H 13.955848 12.175941 11.877053 5.844898 3.487277 40 H 12.514665 11.283055 10.572302 4.860813 3.489032 41 H 10.086274 8.803296 8.125994 2.466312 5.652423 42 H 3.931495 3.305284 2.069411 4.941667 12.123990 43 H 4.147421 2.789974 2.085687 5.107592 12.423526 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620610 1.516421 0.000000 15 C 4.651656 4.123900 2.679837 1.556810 0.000000 16 C 5.054758 5.058639 3.892842 2.587049 1.483643 17 C 5.768367 5.749540 4.984889 3.820853 2.456185 18 C 6.323588 5.872416 5.296599 4.363460 2.818345 19 C 5.754437 4.920983 4.476762 3.858977 2.417108 20 C 4.815785 3.857212 3.150640 2.663620 1.473780 21 C 5.482136 4.792813 2.596567 1.471410 1.575566 22 C 6.616657 6.176471 3.879163 2.616941 2.673206 23 C 8.507459 8.404656 6.080721 4.784810 4.870153 24 C 8.802688 8.378485 6.030824 4.829510 4.730002 25 C 10.203435 9.648865 7.307356 6.184193 5.974194 26 C 11.285928 10.868854 8.483708 7.328104 7.195659 27 C 12.579603 12.061597 9.687991 8.579696 8.374970 28 C 12.891495 12.166946 9.866481 8.845752 8.518960 29 C 11.965874 11.099473 8.883885 7.933789 7.525698 30 C 10.599856 9.794765 7.556459 6.563006 6.190458 31 C 14.291725 13.506364 11.228327 10.243971 9.882119 32 H 1.080276 3.135951 4.463152 4.879597 5.419903 33 H 3.151397 1.080335 2.874138 4.065692 4.433456 34 H 5.149536 5.491339 4.171491 2.767695 2.225735 35 H 7.391324 6.921428 6.321634 5.349449 3.795242 36 H 5.952339 4.887292 2.759252 2.183887 2.210240 37 H 9.278935 9.327615 7.024235 5.724511 5.841906 38 H 11.210037 10.980637 8.580005 7.379454 7.366680 39 H 13.431715 13.001114 10.602618 9.474127 9.315756 40 H 12.398647 11.382412 9.272100 8.418298 7.927994 41 H 9.924907 8.984291 6.846274 5.938472 5.481017 42 H 4.144445 2.665437 1.087237 2.176438 2.903294 43 H 3.897864 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624841 2.650157 22 C 3.092660 4.135019 4.649201 4.579709 3.878132 23 C 4.718201 5.569410 6.307017 6.611242 6.137376 24 C 4.833698 5.573203 6.001691 6.182346 5.779595 25 C 6.094670 6.660951 6.900969 7.105818 6.849903 26 C 7.172769 7.728064 8.082173 8.395440 8.157435 27 C 8.381274 8.833865 9.055079 9.369146 9.222071 28 C 8.656470 9.010112 9.005406 9.230130 9.168014 29 C 7.797997 8.124665 7.972063 8.083544 8.035558 30 C 6.483491 6.908580 6.851645 6.937777 6.793214 31 C 10.024052 10.306616 10.218841 10.447920 10.453120 32 H 5.582330 6.220289 6.902674 6.486647 5.656847 33 H 5.540232 6.146000 6.023054 4.903292 3.887661 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368149 3.693207 2.727973 37 H 5.536813 6.330118 7.157624 7.569120 7.140504 38 H 7.225979 7.856085 8.393691 8.769988 8.468469 39 H 9.246996 9.701380 9.994832 10.366154 10.219179 40 H 8.292901 8.531309 8.197494 8.227234 8.255045 41 H 5.928069 6.327239 6.119162 6.070521 5.927786 42 H 4.310612 5.248962 5.263819 4.244441 2.945134 43 H 4.673815 5.869445 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423819 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023000 2.507170 1.401102 27 C 7.282922 5.973921 4.406150 3.778418 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792788 29 C 6.488545 5.517929 4.953506 3.764531 2.421821 30 C 5.127010 4.131789 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309962 7.333520 9.053359 9.471157 10.902311 33 H 5.002877 6.454093 8.788195 8.598617 9.772768 34 H 2.964925 3.067703 4.270523 4.687962 6.036502 35 H 4.858428 5.260357 6.671373 6.278323 6.992191 36 H 1.085505 2.130842 4.485785 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723315 2.734308 2.161993 39 H 8.227892 6.868871 5.068891 4.654641 3.406431 40 H 6.951300 6.156312 5.896645 4.634809 3.406415 41 H 4.470477 3.733074 4.038151 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199316 7.343159 43 H 3.081662 4.108576 6.086778 6.124492 7.397222 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923000 13.244603 13.629701 12.757670 11.381150 33 H 11.050487 12.173450 12.159536 11.018956 9.769890 34 H 6.968434 8.247955 8.695379 7.980224 6.649339 35 H 8.122313 8.979083 8.848411 7.833023 6.838957 36 H 6.261104 7.325506 7.309322 6.224374 4.934125 37 H 2.912928 4.246636 5.282457 5.310191 4.312047 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601355 9.716029 9.741275 8.657760 7.390735 43 H 8.486315 9.700899 9.954393 9.052048 7.739517 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092839 5.545537 6.112533 0.000000 35 H 9.976215 7.940893 7.014234 4.185935 0.000000 36 H 8.628590 6.877396 4.862716 3.975741 5.102261 37 H 6.624862 9.745702 9.765942 4.961055 7.463621 38 H 4.587227 11.773285 11.260055 6.861108 8.498260 39 H 2.673161 14.057183 13.151598 9.032952 9.902302 40 H 2.673733 13.235325 11.204440 8.595479 7.992868 41 H 4.601417 10.754044 8.888976 6.245393 6.144671 42 H 11.049369 5.193823 2.567973 4.796051 6.230225 43 H 11.315240 4.804198 3.524022 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609992 2.252504 0.000000 39 H 8.324492 4.699815 2.461205 0.000000 40 H 6.547624 6.332070 4.958371 4.300149 0.000000 41 H 4.131991 4.784567 4.295095 4.957958 2.484111 42 H 2.488563 7.486899 8.828650 10.682503 8.926484 43 H 3.233022 6.967311 8.513312 10.567563 9.494090 41 42 43 41 H 0.000000 42 H 6.576311 0.000000 43 H 7.116877 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973282845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1222 349. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000549 -0.000000330 -0.000000621 2 9 -0.000000331 0.000000224 0.000000455 3 9 -0.000000695 0.000001462 0.000000430 4 8 0.000000381 0.000000984 -0.000000938 5 1 0.000000266 0.000001284 -0.000000633 6 7 -0.000000461 0.000002845 -0.000000317 7 7 -0.000000023 0.000001900 -0.000000774 8 7 -0.000000117 0.000002096 -0.000000364 9 7 0.000000197 -0.000000481 -0.000000014 10 7 0.000000338 -0.000003400 0.000000900 11 6 -0.000000205 0.000002538 -0.000000611 12 6 -0.000000557 0.000002305 -0.000000446 13 6 -0.000000147 0.000001568 -0.000000453 14 6 -0.000000208 0.000000407 -0.000000238 15 6 -0.000000131 0.000001058 0.000000329 16 6 -0.000000168 0.000000470 0.000000061 17 6 -0.000000544 0.000000096 0.000000417 18 6 -0.000000751 0.000000721 0.000000861 19 6 -0.000000857 0.000000739 0.000000922 20 6 -0.000000932 0.000000820 0.000000577 21 6 -0.000000016 0.000000559 -0.000000395 22 6 0.000000174 -0.000000129 -0.000000121 23 6 0.000000709 -0.000001005 -0.000000667 24 6 0.000000437 -0.000001009 -0.000000199 25 6 0.000000413 -0.000001530 0.000000009 26 6 0.000000726 -0.000002071 -0.000000192 27 6 0.000000678 -0.000002472 0.000000114 28 6 0.000000380 -0.000002491 0.000000501 29 6 0.000000071 -0.000002014 0.000000643 30 6 0.000000082 -0.000001540 0.000000447 31 6 0.000000368 -0.000003111 0.000000522 32 1 -0.000000121 0.000002639 -0.000000791 33 1 -0.000000721 0.000002376 0.000000094 34 1 0.000000061 0.000000416 -0.000000255 35 1 -0.000000975 0.000000022 0.000001180 36 1 -0.000000238 0.000000420 0.000000200 37 1 0.000000961 -0.000001196 -0.000000749 38 1 0.000000996 -0.000001981 -0.000000495 39 1 0.000000951 -0.000002848 -0.000000132 40 1 -0.000000176 -0.000002096 0.000000968 41 1 -0.000000122 -0.000001208 0.000000568 42 1 -0.000000373 0.000001486 -0.000000089 43 1 0.000000130 0.000001478 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000051 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 89 DE= -6.64D-11 DEPred=-1.92D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00214 0.00295 0.01039 0.01065 Eigenvalues --- 0.01318 0.01578 0.01595 0.01660 0.01806 Eigenvalues --- 0.01871 0.01905 0.01984 0.02041 0.02093 Eigenvalues --- 0.02116 0.02145 0.02151 0.02185 0.02204 Eigenvalues --- 0.02210 0.02228 0.02250 0.02388 0.02449 Eigenvalues --- 0.02504 0.02552 0.02594 0.02620 0.02719 Eigenvalues --- 0.03154 0.03331 0.03581 0.04787 0.05370 Eigenvalues --- 0.05868 0.06316 0.06658 0.07160 0.07509 Eigenvalues --- 0.08461 0.09030 0.09390 0.10396 0.12403 Eigenvalues --- 0.13074 0.15206 0.15802 0.15861 0.15996 Eigenvalues --- 0.16000 0.16004 0.16011 0.16068 0.16314 Eigenvalues --- 0.16576 0.16870 0.17828 0.21035 0.21308 Eigenvalues --- 0.22013 0.22337 0.22867 0.23067 0.23895 Eigenvalues --- 0.23976 0.24335 0.24586 0.24780 0.24985 Eigenvalues --- 0.25583 0.25854 0.26084 0.28461 0.28794 Eigenvalues --- 0.29901 0.30493 0.30842 0.32292 0.32989 Eigenvalues --- 0.33346 0.33988 0.34358 0.34925 0.34985 Eigenvalues --- 0.35099 0.35263 0.35278 0.35397 0.35429 Eigenvalues --- 0.35438 0.35540 0.35655 0.35709 0.35997 Eigenvalues --- 0.36240 0.36652 0.38739 0.40570 0.42211 Eigenvalues --- 0.42538 0.44438 0.45544 0.45829 0.46294 Eigenvalues --- 0.46662 0.47805 0.48392 0.49068 0.50172 Eigenvalues --- 0.51211 0.51765 0.52514 0.53473 0.54140 Eigenvalues --- 0.55365 0.56594 0.57630 0.59000 0.61357 Eigenvalues --- 0.65183 0.67901 1.30347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.57092214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80425 0.19575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23988 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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-0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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=-2.194641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602470 5.320582 7.275784 2 9 0 -1.119140 7.952089 3.828797 3 9 0 3.884891 9.618816 3.853093 4 8 0 3.103371 5.632184 4.900490 5 1 0 3.261688 5.388478 3.966740 6 7 0 5.284388 7.423974 0.958194 7 7 0 4.383071 6.024203 2.473704 8 7 0 4.961323 7.076797 3.091394 9 7 0 2.044157 7.546156 8.476811 10 7 0 -0.357448 9.391262 15.466278 11 6 0 4.599605 6.279314 1.195773 12 6 0 5.489946 7.900213 2.173462 13 6 0 4.931847 7.178711 4.542063 14 6 0 3.527088 6.935587 5.058857 15 6 0 2.413306 8.014043 4.917160 16 6 0 1.054583 7.524871 4.576896 17 6 0 0.110767 8.382483 4.145530 18 6 0 0.345773 9.813733 4.261802 19 6 0 1.634924 10.188181 4.203256 20 6 0 2.660098 9.353695 4.354615 21 6 0 3.056717 7.588216 6.290877 22 6 0 2.273417 6.928334 7.355950 23 6 0 0.972415 5.537706 8.855432 24 6 0 1.307089 6.770670 9.344714 25 6 0 0.949166 7.317499 10.667128 26 6 0 0.335827 6.520297 11.642510 27 6 0 -0.003918 7.049118 12.877443 28 6 0 0.273113 8.393228 13.154180 29 6 0 0.890656 9.198558 12.191402 30 6 0 1.224789 8.659448 10.958075 31 6 0 -0.076176 8.946294 14.435022 32 1 0 4.250929 5.616882 0.416924 33 1 0 5.997907 8.817116 2.434975 34 1 0 0.823166 6.473155 4.691295 35 1 0 -0.477135 10.450478 4.580998 36 1 0 3.682841 8.380594 6.688905 37 1 0 0.394871 4.755530 9.325775 38 1 0 0.127586 5.474600 11.443622 39 1 0 -0.477702 6.429059 13.629980 40 1 0 1.103473 10.238326 12.413159 41 1 0 1.702877 9.273253 10.204052 42 1 0 5.311369 8.158828 4.820307 43 1 0 5.575015 6.403441 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949712 5.274363 0.000000 4 O 2.826980 4.935594 4.195360 0.000000 5 H 3.702349 5.077675 4.277505 0.977930 0.000000 6 N 7.608726 7.037360 3.893117 4.848613 4.157632 7 N 5.593460 5.985595 3.882285 2.771390 1.972512 8 N 5.645822 6.187239 2.863695 2.968454 2.550570 9 N 2.567242 5.636955 5.391010 4.192289 5.145745 10 N 9.353925 11.750845 12.365892 11.736430 12.702748 11 C 6.846059 6.514218 4.327174 4.047521 3.203415 12 C 6.913802 6.813432 2.889802 4.275088 3.806546 13 C 4.691548 6.141768 2.743156 2.421475 2.515027 14 C 3.350695 4.912612 2.963378 1.379664 1.912250 15 C 3.670871 3.696829 2.423447 2.479863 2.918329 16 C 3.527472 2.338213 3.594321 2.807936 3.131737 17 C 4.625895 1.340982 3.982217 4.133979 4.350210 18 C 5.554438 2.408149 3.567968 5.049517 5.307778 19 C 5.756301 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861279 3.279024 2.400294 3.206630 22 C 1.743978 4.999833 4.701654 2.897949 3.851568 23 C 1.714468 5.955746 7.082469 4.493491 5.400218 24 C 2.543713 6.140658 6.701858 4.926855 5.886724 25 C 3.989448 7.172403 7.768244 6.382397 7.346025 26 C 4.702340 8.075957 9.103389 7.341857 8.292112 27 C 6.078396 9.161718 10.157021 8.677252 9.634445 28 C 6.764901 9.439054 10.052722 9.151891 10.117764 29 C 6.301483 8.690578 8.869581 8.412641 9.369289 30 C 4.984971 7.537969 7.647045 7.027640 7.982918 31 C 8.198679 10.703655 11.318991 10.583012 11.549213 32 H 7.358402 6.777294 5.287411 4.628119 3.692148 33 H 7.414785 7.303654 2.668073 4.959928 4.646369 34 H 2.935186 2.589151 4.468996 2.439329 2.765482 35 H 6.156497 2.686992 4.499865 6.011493 6.322970 36 H 3.746471 5.605610 3.100943 3.329860 4.066978 37 H 2.445413 6.536589 8.110613 5.261905 6.110526 38 H 4.423785 8.104187 9.429104 7.189763 8.107637 39 H 6.777289 9.939530 11.171137 9.469059 10.413648 40 H 7.129223 9.157411 9.021907 9.036389 9.976017 41 H 4.920208 7.095994 6.724230 6.583808 7.511686 42 H 5.276451 6.509784 2.258740 3.356428 3.550296 43 H 4.720330 6.964686 3.799636 2.590051 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619981 6.142709 0.000000 10 N 15.690285 14.234345 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819764 15.424134 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894488 12.337362 14 C 4.487991 2.871645 2.438828 3.775485 11.376923 15 C 4.925922 3.716169 3.271734 3.609197 10.993530 16 C 5.567444 4.213580 4.203582 4.023561 11.138037 17 C 6.151764 5.158397 5.132631 4.816371 11.375245 18 C 6.404272 5.818729 5.492174 5.078653 11.234469 19 C 5.611583 5.280377 4.688484 5.040936 11.465613 20 C 4.705995 4.194279 3.475000 4.543026 11.514168 21 C 5.781609 4.333147 3.758426 2.409430 9.954671 22 C 7.088222 5.394851 5.043146 1.300228 8.874959 23 C 9.193339 7.252290 7.176651 2.307781 7.766705 24 C 9.304807 7.565028 7.249217 1.377644 6.863799 25 C 10.633385 8.977556 8.575960 2.459426 5.388838 26 C 11.809297 10.034605 9.737889 3.740645 4.831591 27 C 13.045121 11.337279 10.973656 4.879264 3.508944 28 C 13.220983 11.686599 11.179086 5.072663 2.596050 29 C 12.191759 10.803108 10.192269 4.226013 3.509945 30 C 10.862981 9.428882 8.851618 2.840327 4.833520 31 C 14.583484 13.095672 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129343 7.331525 14.509825 34 H 5.894285 4.218079 4.477544 4.119742 11.225393 35 H 7.448462 6.903202 6.570956 5.474427 10.937348 36 H 6.026701 4.879633 4.034413 2.564797 9.715331 37 H 10.052084 8.029082 8.068970 3.350892 7.730574 38 H 11.846386 9.943372 9.782216 4.094698 5.635358 39 H 13.955848 12.175940 11.877052 5.844898 3.487276 40 H 12.514666 11.283056 10.572302 4.860813 3.489032 41 H 10.086275 8.803297 8.125995 2.466313 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123988 43 H 4.147421 2.789974 2.085687 5.107590 12.423523 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620610 1.516421 0.000000 15 C 4.651657 4.123900 2.679837 1.556810 0.000000 16 C 5.054759 5.058639 3.892841 2.587049 1.483643 17 C 5.768366 5.749539 4.984888 3.820853 2.456185 18 C 6.323586 5.872414 5.296599 4.363461 2.818345 19 C 5.754436 4.920982 4.476762 3.858978 2.417108 20 C 4.815785 3.857211 3.150640 2.663621 1.473780 21 C 5.482136 4.792813 2.596566 1.471410 1.575566 22 C 6.616658 6.176471 3.879162 2.616941 2.673206 23 C 8.507460 8.404656 6.080720 4.784810 4.870154 24 C 8.802689 8.378485 6.030823 4.829509 4.730003 25 C 10.203436 9.648865 7.307354 6.184193 5.974195 26 C 11.285929 10.868853 8.483705 7.328103 7.195660 27 C 12.579604 12.061596 9.687989 8.579695 8.374972 28 C 12.891496 12.166946 9.866479 8.845752 8.518961 29 C 11.965875 11.099473 8.883884 7.933789 7.525699 30 C 10.599857 9.794765 7.556459 6.563006 6.190459 31 C 14.291726 13.506364 11.228325 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419904 33 H 3.151397 1.080335 2.874138 4.065692 4.433456 34 H 5.149538 5.491340 4.171491 2.767695 2.225735 35 H 7.391323 6.921427 6.321634 5.349450 3.795243 36 H 5.952339 4.887292 2.759251 2.183887 2.210240 37 H 9.278936 9.327615 7.024234 5.724511 5.841907 38 H 11.210037 10.980636 8.580002 7.379452 7.366681 39 H 13.431716 13.001113 10.602615 9.474126 9.315758 40 H 12.398648 11.382413 9.272100 8.418299 7.927995 41 H 9.924908 8.984292 6.846274 5.938473 5.481017 42 H 4.144445 2.665438 1.087237 2.176438 2.903294 43 H 3.897863 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624842 2.650158 22 C 3.092660 4.135021 4.649203 4.579711 3.878132 23 C 4.718203 5.569413 6.307022 6.611246 6.137377 24 C 4.833700 5.573207 6.001696 6.182350 5.779597 25 C 6.094673 6.660957 6.900976 7.105823 6.849905 26 C 7.172773 7.728072 8.082182 8.395447 8.157438 27 C 8.381279 8.833873 9.055090 9.369153 9.222074 28 C 8.656473 9.010119 9.005415 9.230136 9.168017 29 C 7.798000 8.124670 7.972070 8.083549 8.035560 30 C 6.483493 6.908584 6.851651 6.937782 6.793216 31 C 10.024056 10.306623 10.218850 10.447927 10.453123 32 H 5.582331 6.220288 6.902673 6.486646 5.656847 33 H 5.540232 6.146000 6.023053 4.903291 3.887660 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385029 4.368151 3.693209 2.727974 37 H 5.536815 6.330122 7.157630 7.569124 7.140505 38 H 7.225984 7.856094 8.393701 8.769995 8.468472 39 H 9.247001 9.701390 9.994844 10.366162 10.219183 40 H 8.292903 8.531314 8.197500 8.227239 8.255047 41 H 5.928069 6.327240 6.119165 6.070524 5.927787 42 H 4.310612 5.248962 5.263819 4.244441 2.945134 43 H 4.673815 5.869444 6.282770 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406150 3.778418 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792788 29 C 6.488545 5.517930 4.953506 3.764531 2.421822 30 C 5.127010 4.131789 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309962 7.333521 9.053360 9.471158 10.902312 33 H 5.002876 6.454093 8.788194 8.598616 9.772767 34 H 2.964924 3.067702 4.270524 4.687963 6.036503 35 H 4.858430 5.260360 6.671379 6.278330 6.992200 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723315 2.734308 2.161993 39 H 8.227891 6.868871 5.068892 4.654641 3.406431 40 H 6.951301 6.156313 5.896645 4.634809 3.406415 41 H 4.470477 3.733075 4.038150 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199314 7.343158 43 H 3.081662 4.108575 6.086776 6.124490 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629702 12.757671 11.381151 33 H 11.050485 12.173448 12.159535 11.018955 9.769890 34 H 6.968437 8.247958 8.695381 7.980225 6.649339 35 H 8.122326 8.979096 8.848423 7.833033 6.838965 36 H 6.261103 7.325505 7.309322 6.224375 4.934125 37 H 2.912928 4.246636 5.282457 5.310191 4.312046 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601352 9.716026 9.741273 8.657759 7.390734 43 H 8.486311 9.700895 9.954390 9.052047 7.739516 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092842 5.545539 6.112534 0.000000 35 H 9.976228 7.940891 7.014232 4.185935 0.000000 36 H 8.628590 6.877396 4.862715 3.975740 5.102264 37 H 6.624862 9.745703 9.765942 4.961057 7.463628 38 H 4.587227 11.773286 11.260053 6.861112 8.498273 39 H 2.673161 14.057184 13.151595 9.032956 9.902317 40 H 2.673733 13.235327 11.204440 8.595480 7.992876 41 H 4.601418 10.754045 8.888976 6.245392 6.144676 42 H 11.049366 5.193823 2.567973 4.796050 6.230226 43 H 11.315237 4.804198 3.524023 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609991 2.252504 0.000000 39 H 8.324490 4.699815 2.461205 0.000000 40 H 6.547625 6.332070 4.958371 4.300149 0.000000 41 H 4.131992 4.784566 4.295095 4.957958 2.484111 42 H 2.488562 7.486898 8.828646 10.682499 8.926484 43 H 3.233021 6.967309 8.513306 10.567558 9.494089 41 42 43 41 H 0.000000 42 H 6.576311 0.000000 43 H 7.116878 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971339686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000005 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 1354. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 1469. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000578 -0.000000295 -0.000000630 2 9 -0.000000380 0.000000217 0.000000451 3 9 -0.000000819 0.000001457 0.000000470 4 8 0.000000398 0.000001009 -0.000000893 5 1 0.000000257 0.000001257 -0.000000705 6 7 -0.000000479 0.000002854 -0.000000421 7 7 0.000000068 0.000002084 -0.000000739 8 7 -0.000000188 0.000002023 -0.000000450 9 7 0.000000169 -0.000000523 0.000000008 10 7 0.000000307 -0.000003388 0.000000887 11 6 -0.000000289 0.000002396 -0.000000588 12 6 -0.000000529 0.000002280 -0.000000169 13 6 -0.000000118 0.000001538 -0.000000479 14 6 -0.000000155 0.000000560 -0.000000289 15 6 -0.000000187 0.000000999 0.000000246 16 6 -0.000000146 0.000000506 0.000000060 17 6 -0.000000463 0.000000103 0.000000444 18 6 -0.000000835 0.000000633 0.000000887 19 6 -0.000000769 0.000000749 0.000000933 20 6 -0.000000791 0.000000803 0.000000512 21 6 -0.000000051 0.000000537 -0.000000319 22 6 0.000000221 -0.000000136 -0.000000177 23 6 0.000000700 -0.000000957 -0.000000625 24 6 0.000000419 -0.000001020 -0.000000147 25 6 0.000000434 -0.000001532 0.000000001 26 6 0.000000686 -0.000002037 -0.000000181 27 6 0.000000655 -0.000002396 0.000000085 28 6 0.000000366 -0.000002479 0.000000530 29 6 0.000000078 -0.000002087 0.000000711 30 6 0.000000127 -0.000001556 0.000000468 31 6 0.000000421 -0.000003152 0.000000439 32 1 -0.000000127 0.000002633 -0.000000846 33 1 -0.000000714 0.000002408 0.000000066 34 1 0.000000057 0.000000417 -0.000000252 35 1 -0.000000983 0.000000059 0.000001201 36 1 -0.000000235 0.000000417 0.000000181 37 1 0.000000940 -0.000001207 -0.000000747 38 1 0.000000954 -0.000001984 -0.000000516 39 1 0.000000910 -0.000002841 -0.000000161 40 1 -0.000000140 -0.000002103 0.000000968 41 1 -0.000000088 -0.000001215 0.000000584 42 1 -0.000000380 0.000001461 -0.000000094 43 1 0.000000118 0.000001510 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000051 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 90 DE= 3.09D-11 DEPred=-2.19D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 9.83D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00233 0.00273 0.00952 0.01047 Eigenvalues --- 0.01320 0.01562 0.01588 0.01658 0.01807 Eigenvalues --- 0.01873 0.01908 0.01981 0.02035 0.02093 Eigenvalues --- 0.02117 0.02145 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02228 0.02250 0.02378 0.02445 Eigenvalues --- 0.02504 0.02534 0.02577 0.02597 0.02697 Eigenvalues --- 0.03059 0.03332 0.03545 0.04867 0.05335 Eigenvalues --- 0.05865 0.06331 0.06648 0.07177 0.07454 Eigenvalues --- 0.08418 0.08832 0.09302 0.10226 0.12192 Eigenvalues --- 0.13116 0.15164 0.15749 0.15825 0.15996 Eigenvalues --- 0.16000 0.16005 0.16013 0.16078 0.16303 Eigenvalues --- 0.16546 0.16806 0.17820 0.20848 0.21196 Eigenvalues --- 0.22006 0.22334 0.22826 0.23079 0.23846 Eigenvalues --- 0.23973 0.24324 0.24534 0.24768 0.24984 Eigenvalues --- 0.25581 0.25965 0.26108 0.28429 0.28830 Eigenvalues --- 0.29740 0.29996 0.30805 0.32246 0.32681 Eigenvalues --- 0.33356 0.33651 0.34380 0.34924 0.34943 Eigenvalues --- 0.35096 0.35267 0.35278 0.35391 0.35416 Eigenvalues --- 0.35438 0.35549 0.35672 0.35710 0.35993 Eigenvalues --- 0.36242 0.36451 0.38776 0.40643 0.42246 Eigenvalues --- 0.42538 0.43968 0.45515 0.45831 0.46201 Eigenvalues --- 0.46626 0.47813 0.48139 0.48997 0.50049 Eigenvalues --- 0.50993 0.51571 0.52501 0.53424 0.54367 Eigenvalues --- 0.55376 0.56606 0.57645 0.59018 0.61178 Eigenvalues --- 0.65217 0.67564 1.30366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.13271162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70670920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 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R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 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0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 0.00000 0.00000 0.00001 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.301064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602483 5.320576 7.275790 2 9 0 -1.119149 7.952047 3.828806 3 9 0 3.884866 9.618819 3.853081 4 8 0 3.103385 5.632183 4.900489 5 1 0 3.261704 5.388479 3.966738 6 7 0 5.284391 7.423989 0.958191 7 7 0 4.383082 6.024215 2.473702 8 7 0 4.961325 7.076813 3.091391 9 7 0 2.044162 7.546153 8.476812 10 7 0 -0.357447 9.391274 15.466274 11 6 0 4.599615 6.279325 1.195771 12 6 0 5.489945 7.900230 2.173459 13 6 0 4.931846 7.178729 4.542060 14 6 0 3.527090 6.935589 5.058856 15 6 0 2.413299 8.014038 4.917162 16 6 0 1.054580 7.524852 4.576902 17 6 0 0.110756 8.382453 4.145533 18 6 0 0.345748 9.813707 4.261799 19 6 0 1.634895 10.188167 4.203251 20 6 0 2.660077 9.353689 4.354610 21 6 0 3.056717 7.588216 6.290876 22 6 0 2.273423 6.928330 7.355952 23 6 0 0.972429 5.537701 8.855438 24 6 0 1.307096 6.770667 9.344717 25 6 0 0.949171 7.317499 10.667130 26 6 0 0.335761 6.520320 11.642486 27 6 0 -0.003984 7.049144 12.877417 28 6 0 0.273117 8.393234 13.154179 29 6 0 0.890730 9.198542 12.191428 30 6 0 1.224863 8.659428 10.958102 31 6 0 -0.076173 8.946303 14.435020 32 1 0 4.250944 5.616888 0.416924 33 1 0 5.997900 8.817136 2.434973 34 1 0 0.823173 6.473135 4.691305 35 1 0 -0.477167 10.450444 4.580994 36 1 0 3.682837 8.380597 6.688904 37 1 0 0.394893 4.755521 9.325785 38 1 0 0.127459 5.474639 11.443577 39 1 0 -0.477825 6.429103 13.629934 40 1 0 1.103601 10.238294 12.413204 41 1 0 1.703004 9.273216 10.204098 42 1 0 5.311355 8.158850 4.820304 43 1 0 5.575024 6.403467 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826988 4.935592 4.195359 0.000000 5 H 3.702357 5.077675 4.277502 0.977930 0.000000 6 N 7.608735 7.037372 3.893115 4.848615 4.157634 7 N 5.593468 5.985598 3.882278 2.771390 1.972512 8 N 5.645829 6.187243 2.863691 2.968456 2.550572 9 N 2.567242 5.636954 5.391013 4.192293 5.145749 10 N 9.353926 11.750840 12.365890 11.736436 12.702754 11 C 6.846067 6.514226 4.327168 4.047521 3.203416 12 C 6.913810 6.813441 2.889802 4.275090 3.806548 13 C 4.691554 6.141766 2.743155 2.421476 2.515028 14 C 3.350698 4.912611 2.963380 1.379663 1.912250 15 C 3.670871 3.696830 2.423447 2.479865 2.918331 16 C 3.527468 2.338213 3.594319 2.807936 3.131739 17 C 4.625889 1.340981 3.982215 4.133978 4.350210 18 C 5.554436 2.408149 3.567967 5.049518 5.307778 19 C 5.756300 3.567240 2.347156 4.837312 5.073406 20 C 5.090953 4.064925 1.349790 3.787362 4.029304 21 C 2.868283 4.861278 3.279027 2.400296 3.206631 22 C 1.743979 4.999831 4.701657 2.897954 3.851573 23 C 1.714468 5.955736 7.082470 4.493498 5.400225 24 C 2.543713 6.140652 6.701860 4.926861 5.886730 25 C 3.989449 7.172397 7.768245 6.382403 7.346031 26 C 4.702340 8.075903 9.103388 7.341870 8.292123 27 C 6.078397 9.161670 10.157019 8.677264 9.634455 28 C 6.764903 9.439049 10.052722 9.151898 10.117771 29 C 6.301485 8.690616 8.869583 8.412642 9.369291 30 C 4.984973 7.538013 7.647049 7.027641 7.982919 31 C 8.198680 10.703650 11.318990 10.583018 11.549219 32 H 7.358409 6.777301 5.287403 4.628118 3.692147 33 H 7.414792 7.303666 2.668078 4.959930 4.646371 34 H 2.935180 2.589151 4.468994 2.439329 2.765485 35 H 6.156494 2.686989 4.499865 6.011494 6.322971 36 H 3.746471 5.605612 3.100951 3.329861 4.066978 37 H 2.445412 6.536581 8.110615 5.261912 6.110534 38 H 4.423786 8.104094 9.429102 7.189782 8.107653 39 H 6.777290 9.939455 11.171133 9.469074 10.413661 40 H 7.129226 9.157480 9.021911 9.036386 9.976016 41 H 4.920209 7.096082 6.724238 6.583802 7.511683 42 H 5.276452 6.509779 2.258739 3.356428 3.550296 43 H 4.720338 6.964686 3.799634 2.590054 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619983 6.142709 0.000000 10 N 15.690284 14.234347 13.666886 7.617399 0.000000 11 C 1.354850 1.321013 2.088108 7.819767 15.424135 12 C 1.321338 2.198801 1.341661 7.192431 14.598429 13 C 3.609509 2.431491 1.454543 4.894486 12.337359 14 C 4.487994 2.871644 2.438830 3.775486 11.376923 15 C 4.925929 3.716172 3.271737 3.609195 10.993525 16 C 5.567454 4.213584 4.203586 4.023559 11.138033 17 C 6.151773 5.158399 5.132634 4.816371 11.375241 18 C 6.404279 5.818730 5.492176 5.078656 11.234464 19 C 5.611588 5.280376 4.688484 5.040938 11.465607 20 C 4.706000 4.194277 3.475000 4.543026 11.514163 21 C 5.781612 4.333147 3.758426 2.409430 9.954670 22 C 7.088227 5.394854 5.043148 1.300228 8.874959 23 C 9.193346 7.252296 7.176656 2.307780 7.766708 24 C 9.304812 7.565033 7.249220 1.377644 6.863800 25 C 10.633389 8.977560 8.575962 2.459426 5.388839 26 C 11.809306 10.034616 9.737903 3.740649 4.831591 27 C 13.045129 11.337289 10.973667 4.879267 3.508944 28 C 13.220985 11.686601 11.179086 5.072663 2.596050 29 C 12.191756 10.803104 10.192259 4.226010 3.509945 30 C 10.862978 9.428878 8.851607 2.840322 4.833520 31 C 14.583484 13.095674 12.551864 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331526 14.509820 34 H 5.894297 4.218085 4.477550 4.119739 11.225389 35 H 7.448469 6.903202 6.570958 5.474432 10.937344 36 H 6.026703 4.879632 4.034412 2.564794 9.715328 37 H 10.052092 8.029089 8.068976 3.350892 7.730577 38 H 11.846402 9.943391 9.782241 4.094706 5.635358 39 H 13.955859 12.175954 11.877069 5.844902 3.487276 40 H 12.514657 11.283047 10.572284 4.860808 3.489031 41 H 10.086267 8.803286 8.125973 2.466303 5.652424 42 H 3.931497 3.305284 2.069411 4.941660 12.123979 43 H 4.147421 2.789975 2.085687 5.107589 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062562 3.620614 1.516422 0.000000 15 C 4.651662 4.123907 2.679836 1.556811 0.000000 16 C 5.054766 5.058647 3.892841 2.587048 1.483643 17 C 5.768371 5.749548 4.984887 3.820853 2.456185 18 C 6.323589 5.872421 5.296599 4.363463 2.818346 19 C 5.754437 4.920988 4.476761 3.858979 2.417109 20 C 4.815785 3.857216 3.150639 2.663622 1.473780 21 C 5.482137 4.792815 2.596564 1.471410 1.575564 22 C 6.616661 6.176475 3.879163 2.616942 2.673205 23 C 8.507466 8.404662 6.080723 4.784812 4.870151 24 C 8.802694 8.378489 6.030824 4.829511 4.730000 25 C 10.203440 9.648868 7.307355 6.184194 5.974192 26 C 11.285937 10.868866 8.483723 7.328111 7.195648 27 C 12.579611 12.061606 9.688003 8.579702 8.374960 28 C 12.891498 12.166946 9.866478 8.845753 8.518957 29 C 11.965873 11.099464 8.883867 7.933784 7.525703 30 C 10.599856 9.794757 7.556440 6.563001 6.190466 31 C 14.291728 13.506362 11.228323 10.243971 9.882116 32 H 1.080276 3.135951 4.463151 4.879596 5.419908 33 H 3.151397 1.080335 2.874137 4.065696 4.433463 34 H 5.149547 5.491349 4.171491 2.767693 2.225735 35 H 7.391325 6.921434 6.321634 5.349452 3.795244 36 H 5.952338 4.887293 2.759248 2.183887 2.210241 37 H 9.278944 9.327622 7.024238 5.724513 5.841906 38 H 11.210051 10.980658 8.580035 7.379467 7.366663 39 H 13.431725 13.001128 10.602638 9.474136 9.315741 40 H 12.398643 11.382396 9.272071 8.418290 7.928006 41 H 9.924902 8.984274 6.846238 5.938460 5.481035 42 H 4.144445 2.665439 1.087237 2.176437 2.903288 43 H 3.897864 3.170903 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751295 2.363670 1.343707 0.000000 20 C 2.443702 2.736064 2.361430 1.330511 0.000000 21 C 2.636337 3.729879 4.052076 3.624844 2.650159 22 C 3.092659 4.135020 4.649206 4.579713 3.878134 23 C 4.718197 5.569407 6.307018 6.611243 6.137375 24 C 4.833696 5.573203 6.001694 6.182348 5.779596 25 C 6.094668 6.660952 6.900973 7.105820 6.849903 26 C 7.172744 7.728031 8.082143 8.395419 8.157423 27 C 8.381254 8.833837 9.055054 9.369127 9.222060 28 C 8.656469 9.010115 9.005412 9.230132 9.168013 29 C 7.798018 8.124701 7.972104 8.083570 8.035569 30 C 6.483515 6.908621 6.851691 6.937807 6.793228 31 C 10.024052 10.306619 10.218847 10.447922 10.453119 32 H 5.582337 6.220292 6.902674 6.486645 5.656846 33 H 5.540241 6.146010 6.023062 4.903299 3.887668 34 H 1.082934 2.109716 3.401740 3.833869 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385032 4.368158 3.693215 2.727980 37 H 5.536811 6.330117 7.157627 7.569122 7.140504 38 H 7.225937 7.856024 8.393635 8.769950 8.468450 39 H 9.246963 9.701333 9.994787 10.366122 10.219162 40 H 8.292937 8.531369 8.197561 8.227278 8.255064 41 H 5.928116 6.327315 6.119247 6.070579 5.927813 42 H 4.310607 5.248957 5.263814 4.244436 2.945130 43 H 4.673815 5.869444 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097847 4.721798 3.022999 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309962 7.333524 9.053367 9.471163 10.902316 33 H 5.002878 6.454096 8.788198 8.598619 9.772767 34 H 2.964921 3.067699 4.270517 4.687958 6.036498 35 H 4.858434 5.260364 6.671375 6.278329 6.992198 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944514 38 H 6.292702 4.840151 2.723310 2.734310 2.161994 39 H 8.227898 6.868875 5.068890 4.654642 3.406432 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470466 3.733068 4.038155 2.675449 2.146507 42 H 2.751654 4.143998 6.479121 6.199311 7.343153 43 H 3.081660 4.108576 6.086782 6.124493 7.397222 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455717 1.438208 2.456061 3.723433 32 H 11.923006 13.244609 13.629706 12.757673 11.381153 33 H 11.050497 12.173457 12.159532 11.018941 9.769877 34 H 6.968409 8.247934 8.695378 7.980241 6.649360 35 H 8.122278 8.979053 8.848421 7.833078 6.839017 36 H 6.261112 7.325512 7.309319 6.224361 4.934110 37 H 2.912922 4.246634 5.282461 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601365 9.716036 9.741266 8.657734 7.390708 43 H 8.486340 9.700919 9.954390 9.052022 7.739488 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092838 5.545548 6.112543 0.000000 35 H 9.976225 7.940892 7.014242 4.185934 0.000000 36 H 8.628586 6.877395 4.862716 3.975739 5.102273 37 H 6.624865 9.745712 9.765946 4.961052 7.463624 38 H 4.587226 11.773294 11.260077 6.861064 8.498192 39 H 2.673160 14.057190 13.151611 9.032919 9.902247 40 H 2.673733 13.235327 11.204417 8.595510 7.992956 41 H 4.601418 10.754046 8.888951 6.245434 6.144779 42 H 11.049358 5.193823 2.567974 4.796046 6.230222 43 H 11.315236 4.804198 3.524017 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610010 2.252486 0.000000 39 H 8.324503 4.699810 2.461204 0.000000 40 H 6.547603 6.332079 4.958370 4.300148 0.000000 41 H 4.131961 4.784575 4.295095 4.957958 2.484111 42 H 2.488555 7.486896 8.828676 10.682519 8.926445 43 H 3.233015 6.967315 8.513360 10.567597 9.494046 41 42 43 41 H 0.000000 42 H 6.576264 0.000000 43 H 7.116823 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968341798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000054 -0.000042 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1875 7. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000859 -0.000000061 -0.000000806 2 9 -0.000000501 0.000000104 0.000000314 3 9 -0.000000880 0.000001386 0.000000599 4 8 0.000000089 0.000000806 -0.000000113 5 1 0.000000370 0.000001176 -0.000001259 6 7 -0.000000729 0.000002359 -0.000000025 7 7 -0.000000275 0.000002005 -0.000000756 8 7 -0.000000236 0.000001787 -0.000000387 9 7 0.000000149 -0.000000623 -0.000000108 10 7 0.000000398 -0.000003562 0.000000641 11 6 -0.000000048 0.000002470 -0.000000978 12 6 -0.000000406 0.000002753 -0.000000107 13 6 -0.000000139 0.000001381 -0.000000122 14 6 0.000000240 0.000001539 -0.000000623 15 6 -0.000000443 0.000000218 -0.000000001 16 6 -0.000000304 0.000000380 0.000000124 17 6 -0.000000314 0.000000975 0.000000544 18 6 -0.000000744 0.000000005 0.000000935 19 6 -0.000001264 0.000000475 0.000000931 20 6 -0.000000275 0.000001482 0.000000366 21 6 -0.000000117 0.000000206 0.000000303 22 6 0.000000121 -0.000000072 -0.000000394 23 6 0.000000554 -0.000000878 -0.000000386 24 6 0.000000502 -0.000001075 -0.000000250 25 6 0.000000406 -0.000001582 0.000000108 26 6 0.000000666 -0.000001922 -0.000000046 27 6 0.000000808 -0.000002594 -0.000000192 28 6 0.000000403 -0.000002591 0.000000336 29 6 0.000000066 -0.000002128 0.000000586 30 6 0.000000114 -0.000001454 0.000000457 31 6 0.000000302 -0.000002776 0.000000930 32 1 -0.000000079 0.000002701 -0.000000868 33 1 -0.000000736 0.000002496 -0.000000044 34 1 0.000000093 0.000000355 -0.000000228 35 1 -0.000000870 0.000000225 0.000001181 36 1 -0.000000170 0.000000514 -0.000000004 37 1 0.000000910 -0.000001319 -0.000000773 38 1 0.000000948 -0.000002071 -0.000000503 39 1 0.000000908 -0.000002936 -0.000000108 40 1 -0.000000142 -0.000001993 0.000000945 41 1 -0.000000143 -0.000001153 0.000000628 42 1 -0.000000225 0.000001505 -0.000000154 43 1 0.000000133 0.000001484 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000102 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 91 DE= 1.41D-11 DEPred=-2.30D-11 R=-6.13D-01 Trust test=-6.13D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00218 0.00294 0.01012 0.01040 Eigenvalues --- 0.01315 0.01584 0.01598 0.01660 0.01807 Eigenvalues --- 0.01872 0.01907 0.01982 0.02036 0.02093 Eigenvalues --- 0.02117 0.02145 0.02152 0.02186 0.02204 Eigenvalues --- 0.02212 0.02227 0.02249 0.02364 0.02448 Eigenvalues --- 0.02504 0.02544 0.02597 0.02610 0.02730 Eigenvalues --- 0.03125 0.03333 0.03564 0.04790 0.05370 Eigenvalues --- 0.05863 0.06340 0.06654 0.07156 0.07484 Eigenvalues --- 0.08447 0.08964 0.09304 0.10434 0.12437 Eigenvalues --- 0.13081 0.15215 0.15769 0.15842 0.15996 Eigenvalues --- 0.15997 0.16005 0.16012 0.16073 0.16319 Eigenvalues --- 0.16528 0.16929 0.17831 0.20947 0.21243 Eigenvalues --- 0.22014 0.22318 0.22847 0.23060 0.23864 Eigenvalues --- 0.23976 0.24342 0.24571 0.24770 0.24981 Eigenvalues --- 0.25591 0.25898 0.26132 0.28455 0.28885 Eigenvalues --- 0.29879 0.30465 0.30781 0.32386 0.32854 Eigenvalues --- 0.33367 0.33776 0.34358 0.34909 0.34956 Eigenvalues --- 0.35093 0.35258 0.35274 0.35386 0.35418 Eigenvalues --- 0.35439 0.35542 0.35673 0.35713 0.35994 Eigenvalues --- 0.36247 0.36470 0.38977 0.40467 0.42229 Eigenvalues --- 0.42533 0.44577 0.45444 0.45805 0.46255 Eigenvalues --- 0.46654 0.47796 0.48653 0.49095 0.50259 Eigenvalues --- 0.51179 0.51534 0.52500 0.53359 0.54242 Eigenvalues --- 0.55352 0.56555 0.57732 0.59270 0.61061 Eigenvalues --- 0.65272 0.67871 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.94351783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52074 0.47926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 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-0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.975735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602481 5.320578 7.275787 2 9 0 -1.119147 7.952071 3.828812 3 9 0 3.884876 9.618817 3.853081 4 8 0 3.103379 5.632184 4.900489 5 1 0 3.261695 5.388479 3.966738 6 7 0 5.284391 7.423979 0.958191 7 7 0 4.383073 6.024210 2.473702 8 7 0 4.961323 7.076805 3.091391 9 7 0 2.044162 7.546154 8.476811 10 7 0 -0.357456 9.391270 15.466271 11 6 0 4.599608 6.279319 1.195770 12 6 0 5.489948 7.900219 2.173458 13 6 0 4.931847 7.178720 4.542060 14 6 0 3.527090 6.935588 5.058855 15 6 0 2.413304 8.014040 4.917161 16 6 0 1.054582 7.524862 4.576902 17 6 0 0.110760 8.382470 4.145540 18 6 0 0.345760 9.813722 4.261812 19 6 0 1.634909 10.188174 4.203260 20 6 0 2.660088 9.353692 4.354613 21 6 0 3.056720 7.588216 6.290876 22 6 0 2.273423 6.928331 7.355951 23 6 0 0.972426 5.537702 8.855435 24 6 0 1.307095 6.770668 9.344715 25 6 0 0.949170 7.317499 10.667128 26 6 0 0.335795 6.520308 11.642497 27 6 0 -0.003953 7.049131 12.877428 28 6 0 0.273112 8.393232 13.154177 29 6 0 0.890691 9.198551 12.191412 30 6 0 1.224826 8.659438 10.958087 31 6 0 -0.076181 8.946300 14.435017 32 1 0 4.250932 5.616886 0.416923 33 1 0 5.997909 8.817122 2.434971 34 1 0 0.823170 6.473145 4.691300 35 1 0 -0.477150 10.450462 4.581013 36 1 0 3.682842 8.380595 6.688904 37 1 0 0.394886 4.755524 9.325780 38 1 0 0.127524 5.474619 11.443599 39 1 0 -0.477766 6.429082 13.629955 40 1 0 1.103533 10.238311 12.413179 41 1 0 1.702940 9.273234 10.204073 42 1 0 5.311363 8.158840 4.820302 43 1 0 5.575021 6.403455 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826983 4.935595 4.195360 0.000000 5 H 3.702352 5.077677 4.277503 0.977930 0.000000 6 N 7.608730 7.037374 3.893115 4.848614 4.157633 7 N 5.593462 5.985598 3.882278 2.771389 1.972511 8 N 5.645824 6.187245 2.863693 2.968455 2.550571 9 N 2.567242 5.636948 5.391015 4.192291 5.145747 10 N 9.353925 11.750827 12.365894 11.736433 12.702750 11 C 6.846061 6.514227 4.327168 4.047521 3.203415 12 C 6.913806 6.813444 2.889804 4.275090 3.806547 13 C 4.691550 6.141769 2.743157 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918329 16 C 3.527470 2.338213 3.594319 2.807937 3.131738 17 C 4.625890 1.340982 3.982215 4.133980 4.350212 18 C 5.554434 2.408150 3.567968 5.049518 5.307779 19 C 5.756298 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279029 2.400295 3.206630 22 C 1.743979 4.999828 4.701658 2.897951 3.851570 23 C 1.714468 5.955736 7.082472 4.493494 5.400220 24 C 2.543713 6.140648 6.701862 4.926857 5.886726 25 C 3.989449 7.172390 7.768248 6.382400 7.346027 26 C 4.702340 8.075919 9.103391 7.341863 8.292117 27 C 6.078397 9.161682 10.157023 8.677258 9.634450 28 C 6.764902 9.439038 10.052725 9.151894 10.117767 29 C 6.301483 8.690584 8.869585 8.412641 9.369289 30 C 4.984972 7.537980 7.647051 7.027640 7.982918 31 C 8.198679 10.703638 11.318994 10.583014 11.549215 32 H 7.358404 6.777302 5.287403 4.628118 3.692147 33 H 7.414789 7.303669 2.668081 4.959930 4.646371 34 H 2.935185 2.589151 4.468994 2.439330 2.765483 35 H 6.156491 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605610 3.100952 3.329860 4.066978 37 H 2.445413 6.536580 8.110616 5.261907 6.110529 38 H 4.423786 8.104131 9.429106 7.189772 8.107644 39 H 6.777290 9.939481 11.171138 9.469066 10.413654 40 H 7.129224 9.157432 9.021913 9.036387 9.976016 41 H 4.920208 7.096028 6.724238 6.583805 7.511684 42 H 5.276451 6.509782 2.258742 3.356428 3.550297 43 H 4.720333 6.964688 3.799637 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142709 0.000000 10 N 15.690286 14.234345 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192431 14.598433 13 C 3.609509 2.431492 1.454543 4.894487 12.337362 14 C 4.487993 2.871643 2.438828 3.775485 11.376923 15 C 4.925927 3.716168 3.271736 3.609196 10.993525 16 C 5.567453 4.213580 4.203585 4.023557 11.138029 17 C 6.151776 5.158399 5.132636 4.816365 11.375230 18 C 6.404285 5.818731 5.492179 5.078646 11.234451 19 C 5.611592 5.280376 4.688487 5.040932 11.465600 20 C 4.706001 4.194276 3.475001 4.543025 11.514162 21 C 5.781611 4.333145 3.758426 2.409430 9.954671 22 C 7.088225 5.394851 5.043147 1.300228 8.874958 23 C 9.193342 7.252291 7.176653 2.307781 7.766706 24 C 9.304810 7.565029 7.249219 1.377644 6.863799 25 C 10.633388 8.977556 8.575961 2.459426 5.388838 26 C 11.809302 10.034609 9.737896 3.740647 4.831591 27 C 13.045126 11.337282 10.973662 4.879265 3.508944 28 C 13.220985 11.686599 11.179086 5.072663 2.596050 29 C 12.191759 10.803105 10.192264 4.226012 3.509945 30 C 10.862981 9.428878 8.851613 2.840324 4.833520 31 C 14.583485 13.095672 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185367 33 H 2.151938 3.226383 2.129342 7.331528 14.509827 34 H 5.894292 4.218079 4.477547 4.119741 11.225388 35 H 7.448476 6.903204 6.570961 5.474418 10.937324 36 H 6.026703 4.879631 4.034413 2.564796 9.715331 37 H 10.052088 8.029083 8.068972 3.350892 7.730575 38 H 11.846394 9.943380 9.782229 4.094702 5.635358 39 H 13.955855 12.175946 11.877061 5.844900 3.487276 40 H 12.514663 11.283050 10.572294 4.860811 3.489032 41 H 10.086272 8.803290 8.125984 2.466308 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123986 43 H 4.147420 2.789977 2.085687 5.107590 12.423524 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651659 4.123906 2.679836 1.556810 0.000000 16 C 5.054764 5.058647 3.892842 2.587049 1.483643 17 C 5.768373 5.749551 4.984889 3.820853 2.456185 18 C 6.323593 5.872426 5.296600 4.363461 2.818346 19 C 5.754440 4.920992 4.476762 3.858978 2.417107 20 C 4.815785 3.857218 3.150640 2.663621 1.473780 21 C 5.482136 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673205 23 C 8.507462 8.404660 6.080721 4.784810 4.870152 24 C 8.802691 8.378488 6.030824 4.829510 4.730001 25 C 10.203437 9.648868 7.307355 6.184194 5.974193 26 C 11.285932 10.868861 8.483715 7.328108 7.195653 27 C 12.579607 12.061603 9.687997 8.579699 8.374964 28 C 12.891496 12.166948 9.866479 8.845752 8.518957 29 C 11.965873 11.099470 8.883876 7.933787 7.525699 30 C 10.599856 9.794763 7.556450 6.563004 6.190461 31 C 14.291726 13.506365 11.228326 10.243971 9.882117 32 H 1.080276 3.135951 4.463152 4.879596 5.419905 33 H 3.151397 1.080335 2.874138 4.065696 4.433464 34 H 5.149541 5.491346 4.171491 2.767694 2.225735 35 H 7.391330 6.921439 6.321634 5.349449 3.795242 36 H 5.952339 4.887294 2.759249 2.183887 2.210241 37 H 9.278938 9.327619 7.024235 5.724511 5.841906 38 H 11.210043 10.980648 8.580019 7.379460 7.366671 39 H 13.431720 13.001122 10.602628 9.474132 9.315748 40 H 12.398645 11.382407 9.272087 8.418294 7.927998 41 H 9.924905 8.984285 6.846257 5.938466 5.481024 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897865 3.170903 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650158 22 C 3.092658 4.135017 4.649200 4.579709 3.878133 23 C 4.718198 5.569406 6.307014 6.611240 6.137375 24 C 4.833696 5.573199 6.001687 6.182343 5.779595 25 C 6.094667 6.660946 6.900964 7.105814 6.849903 26 C 7.172755 7.728043 8.082152 8.395426 8.157429 27 C 8.381262 8.833845 9.055059 9.369132 9.222065 28 C 8.656466 9.010106 9.005399 9.230125 9.168013 29 C 7.798004 8.124675 7.972073 8.083550 8.035562 30 C 6.483500 6.908593 6.851659 6.937787 6.793220 31 C 10.024048 10.306609 10.218834 10.447915 10.453119 32 H 5.582334 6.220294 6.902679 6.486648 5.656846 33 H 5.540242 6.146014 6.023068 4.903305 3.887670 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385028 4.368151 3.693209 2.727977 37 H 5.536811 6.330115 7.157622 7.569119 7.140504 38 H 7.225957 7.856051 8.393659 8.769966 8.468460 39 H 9.246977 9.701351 9.994803 10.366134 10.219170 40 H 8.292915 8.531330 8.197516 8.227249 8.255053 41 H 5.928089 6.327269 6.119194 6.070544 5.927798 42 H 4.310610 5.248960 5.263816 4.244438 2.945131 43 H 4.673816 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097844 4.721796 3.023000 2.507171 1.401102 27 C 7.282924 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488543 5.517928 4.953508 3.764531 2.421822 30 C 5.127008 4.131788 3.772279 2.485396 1.400516 31 C 8.830996 7.726967 6.621922 5.705962 4.230996 32 H 6.309962 7.333522 9.053362 9.471159 10.902313 33 H 5.002880 6.454097 8.788198 8.598620 9.772770 34 H 2.964923 3.067701 4.270521 4.687960 6.036499 35 H 4.858427 5.260355 6.671368 6.278317 6.992184 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292696 4.840148 2.723313 2.734309 2.161993 39 H 8.227895 6.868873 5.068891 4.654642 3.406431 40 H 6.951297 6.156310 5.896647 4.634809 3.406415 41 H 4.470472 3.733071 4.038153 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199314 7.343157 43 H 3.081660 4.108575 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244605 13.629702 12.757670 11.381150 33 H 11.050494 12.173456 12.159537 11.018952 9.769887 34 H 6.968421 8.247944 8.695377 7.980231 6.649348 35 H 8.122286 8.979057 8.848402 7.833035 6.838973 36 H 6.261108 7.325509 7.309321 6.224368 4.934118 37 H 2.912925 4.246635 5.282459 5.310194 4.312050 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601360 9.716033 9.741272 8.657748 7.390723 43 H 8.486326 9.700909 9.954392 9.052036 7.739503 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092837 5.545541 6.112542 0.000000 35 H 9.976205 7.940898 7.014248 4.185934 0.000000 36 H 8.628589 6.877395 4.862718 3.975740 5.102262 37 H 6.624863 9.745705 9.765945 4.961054 7.463617 38 H 4.587227 11.773288 11.260067 6.861087 8.498219 39 H 2.673160 14.057185 13.151607 9.032935 9.902264 40 H 2.673733 13.235325 11.204433 8.595492 7.992896 41 H 4.601418 10.754044 8.888967 6.245412 6.144710 42 H 11.049365 5.193823 2.567973 4.796048 6.230222 43 H 11.315238 4.804200 3.524018 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610001 2.252495 0.000000 39 H 8.324497 4.699812 2.461204 0.000000 40 H 6.547615 6.332074 4.958371 4.300149 0.000000 41 H 4.131977 4.784571 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828662 10.682511 8.926466 43 H 3.233017 6.967312 8.513334 10.567579 9.494069 41 42 43 41 H 0.000000 42 H 6.576289 0.000000 43 H 7.116851 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971537773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2336 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2870 554. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000597 -0.000000274 -0.000000676 2 9 -0.000000422 0.000000169 0.000000394 3 9 -0.000000772 0.000001428 0.000000511 4 8 0.000000282 0.000000845 -0.000000695 5 1 0.000000283 0.000001269 -0.000000801 6 7 -0.000000519 0.000002766 -0.000000320 7 7 0.000000017 0.000001983 -0.000000685 8 7 -0.000000236 0.000002005 -0.000000526 9 7 0.000000156 -0.000000501 0.000000008 10 7 0.000000392 -0.000003475 0.000000748 11 6 -0.000000216 0.000002446 -0.000000685 12 6 -0.000000513 0.000002397 -0.000000126 13 6 -0.000000079 0.000001483 -0.000000421 14 6 -0.000000041 0.000000919 -0.000000364 15 6 -0.000000369 0.000000715 0.000000061 16 6 -0.000000161 0.000000449 0.000000135 17 6 -0.000000421 0.000000413 0.000000497 18 6 -0.000000823 0.000000369 0.000000880 19 6 -0.000000922 0.000000787 0.000000868 20 6 -0.000000654 0.000000933 0.000000582 21 6 -0.000000039 0.000000459 -0.000000062 22 6 0.000000165 -0.000000114 -0.000000197 23 6 0.000000683 -0.000000993 -0.000000553 24 6 0.000000460 -0.000001015 -0.000000279 25 6 0.000000396 -0.000001541 0.000000061 26 6 0.000000664 -0.000002020 -0.000000191 27 6 0.000000638 -0.000002691 -0.000000071 28 6 0.000000416 -0.000002564 0.000000331 29 6 0.000000208 -0.000001972 0.000000528 30 6 0.000000167 -0.000001540 0.000000411 31 6 0.000000246 -0.000002864 0.000001003 32 1 -0.000000101 0.000002650 -0.000000853 33 1 -0.000000742 0.000002412 0.000000014 34 1 0.000000084 0.000000423 -0.000000235 35 1 -0.000000941 0.000000126 0.000001161 36 1 -0.000000209 0.000000449 0.000000098 37 1 0.000000962 -0.000001226 -0.000000773 38 1 0.000000905 -0.000001970 -0.000000511 39 1 0.000000857 -0.000002865 -0.000000115 40 1 -0.000000099 -0.000002045 0.000001008 41 1 -0.000000084 -0.000001211 0.000000637 42 1 -0.000000322 0.000001485 -0.000000108 43 1 0.000000107 0.000001499 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000063 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 92 DE= -3.46D-11 DEPred=-1.98D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00232 0.00283 0.00917 0.01059 Eigenvalues --- 0.01321 0.01564 0.01590 0.01659 0.01807 Eigenvalues --- 0.01875 0.01908 0.01979 0.02038 0.02093 Eigenvalues --- 0.02117 0.02146 0.02154 0.02187 0.02204 Eigenvalues --- 0.02213 0.02226 0.02254 0.02355 0.02444 Eigenvalues --- 0.02503 0.02529 0.02578 0.02601 0.02712 Eigenvalues --- 0.03031 0.03331 0.03552 0.04901 0.05347 Eigenvalues --- 0.05871 0.06357 0.06662 0.07188 0.07459 Eigenvalues --- 0.08409 0.08773 0.09243 0.10273 0.12183 Eigenvalues --- 0.13138 0.15191 0.15693 0.15826 0.15996 Eigenvalues --- 0.16001 0.16006 0.16013 0.16075 0.16315 Eigenvalues --- 0.16447 0.16831 0.17827 0.20730 0.21193 Eigenvalues --- 0.22006 0.22326 0.22819 0.23083 0.23835 Eigenvalues --- 0.23969 0.24335 0.24497 0.24772 0.24981 Eigenvalues --- 0.25603 0.25863 0.26108 0.28440 0.28897 Eigenvalues --- 0.29634 0.29971 0.30680 0.32288 0.32680 Eigenvalues --- 0.33351 0.33548 0.34360 0.34920 0.34946 Eigenvalues --- 0.35088 0.35262 0.35277 0.35392 0.35418 Eigenvalues --- 0.35439 0.35546 0.35664 0.35718 0.35995 Eigenvalues --- 0.36237 0.36521 0.38859 0.40230 0.42196 Eigenvalues --- 0.42523 0.44035 0.45483 0.45820 0.46216 Eigenvalues --- 0.46623 0.47805 0.48218 0.48865 0.50053 Eigenvalues --- 0.50956 0.51473 0.52500 0.53374 0.54279 Eigenvalues --- 0.55421 0.56622 0.57503 0.59044 0.61018 Eigenvalues --- 0.65203 0.67502 1.30287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.05449261D-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: 0.34057 0.65943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 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 0.000016 0.000004 NO Predicted change in Energy=-2.369417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320582 7.275786 2 9 0 -1.119149 7.952057 3.828794 3 9 0 3.884868 9.618820 3.853076 4 8 0 3.103380 5.632187 4.900492 5 1 0 3.261702 5.388480 3.966742 6 7 0 5.284397 7.423977 0.958195 7 7 0 4.383084 6.024208 2.473709 8 7 0 4.961326 7.076808 3.091396 9 7 0 2.044155 7.546158 8.476810 10 7 0 -0.357436 9.391263 15.466283 11 6 0 4.599621 6.279314 1.195777 12 6 0 5.489948 7.900223 2.173462 13 6 0 4.931845 7.178729 4.542064 14 6 0 3.527087 6.935592 5.058856 15 6 0 2.413297 8.014042 4.917158 16 6 0 1.054578 7.524858 4.576895 17 6 0 0.110756 8.382461 4.145526 18 6 0 0.345749 9.813714 4.261793 19 6 0 1.634898 10.188170 4.203246 20 6 0 2.660079 9.353693 4.354605 21 6 0 3.056711 7.588222 6.290875 22 6 0 2.273416 6.928337 7.355949 23 6 0 0.972423 5.537705 8.855434 24 6 0 1.307091 6.770670 9.344715 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335775 6.520314 11.642490 27 6 0 -0.003967 7.049135 12.877424 28 6 0 0.273121 8.393229 13.154183 29 6 0 0.890718 9.198543 12.191427 30 6 0 1.224848 8.659432 10.958099 31 6 0 -0.076166 8.946294 14.435026 32 1 0 4.250951 5.616875 0.416931 33 1 0 5.997903 8.817129 2.434973 34 1 0 0.823170 6.473141 4.691296 35 1 0 -0.477164 10.450453 4.580988 36 1 0 3.682832 8.380604 6.688902 37 1 0 0.394887 4.755524 9.325781 38 1 0 0.127484 5.474630 11.443584 39 1 0 -0.477796 6.429089 13.629945 40 1 0 1.103580 10.238297 12.413201 41 1 0 1.702977 9.273225 10.204091 42 1 0 5.311355 8.158850 4.820305 43 1 0 5.575020 6.403467 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826983 4.935593 4.195360 0.000000 5 H 3.702352 5.077678 4.277503 0.977930 0.000000 6 N 7.608729 7.037372 3.893116 4.848613 4.157631 7 N 5.593462 5.985601 3.882281 2.771389 1.972510 8 N 5.645824 6.187244 2.863694 2.968455 2.550570 9 N 2.567242 5.636958 5.391017 4.192290 5.145747 10 N 9.353926 11.750858 12.365900 11.736432 12.702750 11 C 6.846061 6.514228 4.327171 4.047520 3.203414 12 C 6.913805 6.813441 2.889804 4.275089 3.806545 13 C 4.691550 6.141768 2.743157 2.421476 2.515027 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918332 16 C 3.527469 2.338213 3.594319 2.807936 3.131740 17 C 4.625891 1.340981 3.982215 4.133979 4.350213 18 C 5.554436 2.408149 3.567968 5.049518 5.307781 19 C 5.756298 3.567238 2.347157 4.837311 5.073407 20 C 5.090953 4.064925 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279029 2.400295 3.206631 22 C 1.743978 4.999832 4.701659 2.897951 3.851571 23 C 1.714468 5.955743 7.082473 4.493493 5.400221 24 C 2.543713 6.140659 6.701864 4.926857 5.886726 25 C 3.989449 7.172408 7.768251 6.382399 7.346027 26 C 4.702340 8.075924 9.103394 7.341863 8.292118 27 C 6.078397 9.161692 10.157026 8.677258 9.634450 28 C 6.764902 9.439064 10.052730 9.151893 10.117767 29 C 6.301484 8.690622 8.869591 8.412639 9.369289 30 C 4.984973 7.538016 7.647057 7.027638 7.982918 31 C 8.198680 10.703667 11.318999 10.583013 11.549216 32 H 7.358403 6.777304 5.287407 4.628117 3.692145 33 H 7.414788 7.303664 2.668078 4.959929 4.646369 34 H 2.935183 2.589151 4.468994 2.439329 2.765486 35 H 6.156494 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605612 3.100953 3.329860 4.066978 37 H 2.445413 6.536589 8.110617 5.261907 6.110529 38 H 4.423785 8.104120 9.429107 7.189774 8.107646 39 H 6.777289 9.939483 11.171140 9.469067 10.413654 40 H 7.129225 9.157481 9.021920 9.036385 9.976016 41 H 4.920209 7.096076 6.724245 6.583802 7.511684 42 H 5.276451 6.509780 2.258741 3.356428 3.550296 43 H 4.720332 6.964687 3.799636 2.590054 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142709 0.000000 10 N 15.690287 14.234344 13.666886 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894485 12.337356 14 C 4.487993 2.871644 2.438829 3.775485 11.376922 15 C 4.925929 3.716173 3.271738 3.609198 10.993531 16 C 5.567453 4.213585 4.203587 4.023562 11.138043 17 C 6.151775 5.158403 5.132636 4.816374 11.375255 18 C 6.404284 5.818735 5.492180 5.078657 11.234479 19 C 5.611592 5.280380 4.688487 5.040939 11.465620 20 C 4.706002 4.194280 3.475003 4.543029 11.514173 21 C 5.781611 4.333147 3.758426 2.409430 9.954671 22 C 7.088224 5.394851 5.043146 1.300228 8.874959 23 C 9.193342 7.252291 7.176652 2.307781 7.766707 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633388 8.977556 8.575960 2.459426 5.388838 26 C 11.809303 10.034610 9.737897 3.740648 4.831591 27 C 13.045126 11.337283 10.973662 4.879266 3.508944 28 C 13.220986 11.686599 11.179084 5.072663 2.596050 29 C 12.191759 10.803104 10.192260 4.226010 3.509945 30 C 10.862981 9.428878 8.851609 2.840323 4.833520 31 C 14.583486 13.095672 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128706 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331527 14.509824 34 H 5.894293 4.218083 4.477548 4.119744 11.225399 35 H 7.448474 6.903208 6.570962 5.474432 10.937360 36 H 6.026703 4.879632 4.034413 2.564795 9.715328 37 H 10.052086 8.029083 8.068971 3.350892 7.730577 38 H 11.846396 9.943382 9.782232 4.094705 5.635358 39 H 13.955855 12.175947 11.877062 5.844901 3.487276 40 H 12.514663 11.283049 10.572288 4.860809 3.489032 41 H 10.086272 8.803289 8.125978 2.466305 5.652424 42 H 3.931496 3.305284 2.069411 4.941662 12.123979 43 H 4.147421 2.789975 2.085687 5.107585 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620613 1.516422 0.000000 15 C 4.651663 4.123906 2.679837 1.556811 0.000000 16 C 5.054767 5.058646 3.892842 2.587048 1.483643 17 C 5.768376 5.749548 4.984889 3.820853 2.456185 18 C 6.323596 5.872424 5.296600 4.363462 2.818346 19 C 5.754443 4.920990 4.476762 3.858978 2.417107 20 C 4.815789 3.857217 3.150640 2.663622 1.473780 21 C 5.482137 4.792815 2.596565 1.471410 1.575564 22 C 6.616660 6.176473 3.879161 2.616941 2.673206 23 C 8.507462 8.404659 6.080719 4.784810 4.870153 24 C 8.802691 8.378488 6.030821 4.829510 4.730003 25 C 10.203438 9.648867 7.307352 6.184193 5.974196 26 C 11.285933 10.868862 8.483715 7.328108 7.195653 27 C 12.579607 12.061603 9.687996 8.579699 8.374966 28 C 12.891498 12.166946 9.866474 8.845751 8.518963 29 C 11.965875 11.099467 8.883867 7.933785 7.525708 30 C 10.599857 9.794760 7.556441 6.563002 6.190469 31 C 14.291728 13.506364 11.228320 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419910 33 H 3.151397 1.080335 2.874138 4.065695 4.433462 34 H 5.149544 5.491346 4.171491 2.767694 2.225735 35 H 7.391332 6.921437 6.321635 5.349451 3.795243 36 H 5.952340 4.887294 2.759248 2.183887 2.210241 37 H 9.278938 9.327618 7.024233 5.724511 5.841907 38 H 11.210044 10.980651 8.580024 7.379462 7.366668 39 H 13.431720 13.001123 10.602629 9.474133 9.315747 40 H 12.398647 11.382402 9.272074 8.418291 7.928009 41 H 9.924906 8.984280 6.846243 5.938463 5.481036 42 H 4.144445 2.665439 1.087237 2.176438 2.903290 43 H 3.897864 3.170904 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052074 3.624842 2.650159 22 C 3.092660 4.135021 4.649205 4.579712 3.878134 23 C 4.718201 5.569412 6.307021 6.611245 6.137378 24 C 4.833701 5.573208 6.001699 6.182351 5.779600 25 C 6.094675 6.660960 6.900981 7.105826 6.849909 26 C 7.172755 7.728046 8.082158 8.395430 8.157432 27 C 8.381265 8.833853 9.055070 9.369140 9.222069 28 C 8.656478 9.010127 9.005423 9.230142 9.168022 29 C 7.798023 8.124706 7.972108 8.083576 8.035575 30 C 6.483518 6.908622 6.851692 6.937811 6.793232 31 C 10.024061 10.306632 10.218860 10.447934 10.453128 32 H 5.582339 6.220298 6.902683 6.486652 5.656851 33 H 5.540240 6.146009 6.023063 4.903301 3.887668 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368156 3.693212 2.727979 37 H 5.536815 6.330122 7.157631 7.569124 7.140507 38 H 7.225950 7.856043 8.393653 8.769963 8.468458 39 H 9.246977 9.701353 9.994807 10.366138 10.219172 40 H 8.292939 8.531370 8.197562 8.227282 8.255069 41 H 5.928114 6.327309 6.119240 6.070577 5.927816 42 H 4.310609 5.248959 5.263816 4.244437 2.945131 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333523 9.053362 9.471160 10.902314 33 H 5.002879 6.454096 8.788197 8.598619 9.772768 34 H 2.964923 3.067702 4.270522 4.687964 6.036505 35 H 4.858431 5.260361 6.671378 6.278332 6.992205 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292699 4.840149 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951295 6.156309 5.896649 4.634809 3.406415 41 H 4.470469 3.733070 4.038154 2.675450 2.146507 42 H 2.751656 4.144000 6.479121 6.199311 7.343153 43 H 3.081659 4.108573 6.086775 6.124486 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050495 12.173456 12.159535 11.018947 9.769882 34 H 6.968420 8.247946 8.695386 7.980246 6.649363 35 H 8.122295 8.979071 8.848433 7.833081 6.839016 36 H 6.261110 7.325510 7.309319 6.224363 4.934112 37 H 2.912923 4.246634 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601361 9.716033 9.741266 8.657738 7.390713 43 H 8.486326 9.700905 9.954381 9.052018 7.739486 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092847 5.545546 6.112540 0.000000 35 H 9.976240 7.940901 7.014244 4.185934 0.000000 36 H 8.628586 6.877396 4.862718 3.975740 5.102268 37 H 6.624865 9.745705 9.765944 4.961057 7.463628 38 H 4.587227 11.773288 11.260071 6.861078 8.498214 39 H 2.673160 14.057186 13.151608 9.032933 9.902271 40 H 2.673733 13.235331 11.204425 8.595513 7.992954 41 H 4.601418 10.754049 8.888960 6.245433 6.144768 42 H 11.049358 5.193823 2.567974 4.796048 6.230222 43 H 11.315226 4.804199 3.524020 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610006 2.252489 0.000000 39 H 8.324500 4.699810 2.461204 0.000000 40 H 6.547607 6.332077 4.958371 4.300149 0.000000 41 H 4.131967 4.784574 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828669 10.682513 8.926452 43 H 3.233015 6.967308 8.513341 10.567579 9.494046 41 42 43 41 H 0.000000 42 H 6.576274 0.000000 43 H 7.116828 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966701588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000006 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2270 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3420 2676. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000579 -0.000000234 -0.000000748 2 9 -0.000000403 0.000000144 0.000000419 3 9 -0.000000854 0.000001397 0.000000559 4 8 0.000000266 0.000000807 -0.000000643 5 1 0.000000281 0.000001239 -0.000000901 6 7 -0.000000537 0.000002699 -0.000000393 7 7 -0.000000004 0.000001970 -0.000000685 8 7 -0.000000344 0.000001919 -0.000000497 9 7 0.000000128 -0.000000575 0.000000006 10 7 0.000000335 -0.000003437 0.000000807 11 6 -0.000000186 0.000002574 -0.000000625 12 6 -0.000000451 0.000002359 -0.000000175 13 6 -0.000000149 0.000001412 -0.000000306 14 6 0.000000112 0.000001303 -0.000000375 15 6 -0.000000334 0.000000493 -0.000000036 16 6 -0.000000243 0.000000480 0.000000094 17 6 -0.000000447 0.000000605 0.000000452 18 6 -0.000000838 0.000000205 0.000000914 19 6 -0.000000919 0.000000801 0.000000880 20 6 -0.000000560 0.000001038 0.000000508 21 6 -0.000000099 0.000000358 0.000000148 22 6 0.000000302 -0.000000131 -0.000000279 23 6 0.000000749 -0.000000906 -0.000000488 24 6 0.000000399 -0.000001010 -0.000000167 25 6 0.000000424 -0.000001518 0.000000028 26 6 0.000000747 -0.000001990 -0.000000210 27 6 0.000000711 -0.000002511 0.000000033 28 6 0.000000377 -0.000002561 0.000000377 29 6 0.000000079 -0.000002020 0.000000653 30 6 0.000000096 -0.000001612 0.000000411 31 6 0.000000372 -0.000002999 0.000000721 32 1 -0.000000102 0.000002669 -0.000000851 33 1 -0.000000738 0.000002450 0.000000027 34 1 0.000000095 0.000000360 -0.000000227 35 1 -0.000000905 0.000000135 0.000001196 36 1 -0.000000224 0.000000468 0.000000050 37 1 0.000000919 -0.000001251 -0.000000781 38 1 0.000000949 -0.000001999 -0.000000490 39 1 0.000000922 -0.000002878 -0.000000128 40 1 -0.000000167 -0.000002055 0.000000958 41 1 -0.000000139 -0.000001175 0.000000605 42 1 -0.000000325 0.000001475 -0.000000124 43 1 0.000000125 0.000001502 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003437 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000030 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 93 DE= 1.96D-11 DEPred=-2.37D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00141 0.00212 0.00303 0.01024 0.01039 Eigenvalues --- 0.01318 0.01584 0.01591 0.01661 0.01807 Eigenvalues --- 0.01872 0.01906 0.01978 0.02039 0.02093 Eigenvalues --- 0.02117 0.02145 0.02152 0.02185 0.02204 Eigenvalues --- 0.02212 0.02229 0.02249 0.02372 0.02446 Eigenvalues --- 0.02504 0.02536 0.02590 0.02606 0.02717 Eigenvalues --- 0.03133 0.03331 0.03605 0.04793 0.05357 Eigenvalues --- 0.05864 0.06347 0.06652 0.07153 0.07501 Eigenvalues --- 0.08447 0.08945 0.09257 0.10442 0.12483 Eigenvalues --- 0.13081 0.15263 0.15770 0.15853 0.15996 Eigenvalues --- 0.16002 0.16005 0.16008 0.16060 0.16321 Eigenvalues --- 0.16494 0.16943 0.17819 0.20958 0.21266 Eigenvalues --- 0.22015 0.22321 0.22849 0.23034 0.23888 Eigenvalues --- 0.23974 0.24337 0.24549 0.24774 0.24977 Eigenvalues --- 0.25621 0.25768 0.26111 0.28469 0.28919 Eigenvalues --- 0.29918 0.30431 0.31033 0.32380 0.32951 Eigenvalues --- 0.33357 0.33640 0.34363 0.34923 0.34972 Eigenvalues --- 0.35091 0.35263 0.35274 0.35396 0.35427 Eigenvalues --- 0.35439 0.35542 0.35662 0.35723 0.35999 Eigenvalues --- 0.36237 0.36641 0.38881 0.40260 0.42166 Eigenvalues --- 0.42527 0.44468 0.45425 0.45805 0.46301 Eigenvalues --- 0.46650 0.47798 0.48644 0.48970 0.50232 Eigenvalues --- 0.51319 0.51493 0.52513 0.53477 0.54198 Eigenvalues --- 0.55475 0.56579 0.57651 0.59180 0.61011 Eigenvalues --- 0.65207 0.67817 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.64123063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74195 0.25805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 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0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 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=-2.689926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320580 7.275787 2 9 0 -1.119148 7.952060 3.828801 3 9 0 3.884871 9.618819 3.853079 4 8 0 3.103381 5.632186 4.900491 5 1 0 3.261701 5.388480 3.966741 6 7 0 5.284393 7.423979 0.958193 7 7 0 4.383080 6.024209 2.473706 8 7 0 4.961325 7.076808 3.091393 9 7 0 2.044158 7.546157 8.476811 10 7 0 -0.357443 9.391266 15.466278 11 6 0 4.599615 6.279317 1.195774 12 6 0 5.489948 7.900222 2.173460 13 6 0 4.931846 7.178726 4.542062 14 6 0 3.527089 6.935591 5.058856 15 6 0 2.413300 8.014041 4.917159 16 6 0 1.054580 7.524858 4.576898 17 6 0 0.110757 8.382462 4.145531 18 6 0 0.345753 9.813715 4.261800 19 6 0 1.634901 10.188171 4.203251 20 6 0 2.660081 9.353692 4.354608 21 6 0 3.056715 7.588220 6.290876 22 6 0 2.273419 6.928334 7.355950 23 6 0 0.972424 5.537704 8.855435 24 6 0 1.307093 6.770669 9.344715 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335779 6.520313 11.642492 27 6 0 -0.003965 7.049135 12.877424 28 6 0 0.273118 8.393231 13.154181 29 6 0 0.890711 9.198545 12.191422 30 6 0 1.224843 8.659434 10.958095 31 6 0 -0.076171 8.946297 14.435023 32 1 0 4.250943 5.616880 0.416928 33 1 0 5.997904 8.817128 2.434972 34 1 0 0.823170 6.473141 4.691299 35 1 0 -0.477159 10.450454 4.580997 36 1 0 3.682836 8.380601 6.688903 37 1 0 0.394888 4.755524 9.325781 38 1 0 0.127493 5.474628 11.443588 39 1 0 -0.477790 6.429088 13.629946 40 1 0 1.103568 10.238301 12.413194 41 1 0 1.702969 9.273227 10.204087 42 1 0 5.311358 8.158847 4.820304 43 1 0 5.575021 6.403463 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826983 4.935594 4.195359 0.000000 5 H 3.702352 5.077677 4.277503 0.977930 0.000000 6 N 7.608730 7.037372 3.893116 4.848613 4.157632 7 N 5.593462 5.985600 3.882280 2.771389 1.972510 8 N 5.645824 6.187244 2.863693 2.968455 2.550570 9 N 2.567242 5.636955 5.391015 4.192291 5.145747 10 N 9.353926 11.750846 12.365897 11.736433 12.702750 11 C 6.846061 6.514227 4.327170 4.047521 3.203414 12 C 6.913805 6.813441 2.889804 4.275089 3.806546 13 C 4.691550 6.141768 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527469 2.338213 3.594320 2.807937 3.131739 17 C 4.625890 1.340982 3.982215 4.133979 4.350212 18 C 5.554435 2.408149 3.567968 5.049518 5.307780 19 C 5.756298 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743979 4.999831 4.701658 2.897951 3.851570 23 C 1.714468 5.955740 7.082472 4.493494 5.400221 24 C 2.543713 6.140654 6.701863 4.926857 5.886727 25 C 3.989449 7.172400 7.768249 6.382399 7.346028 26 C 4.702340 8.075919 9.103392 7.341864 8.292118 27 C 6.078397 9.161686 10.157023 8.677258 9.634450 28 C 6.764902 9.439054 10.052727 9.151893 10.117767 29 C 6.301484 8.690610 8.869588 8.412640 9.369289 30 C 4.984972 7.538004 7.647054 7.027639 7.982918 31 C 8.198680 10.703656 11.318996 10.583014 11.549216 32 H 7.358404 6.777302 5.287406 4.628118 3.692146 33 H 7.414789 7.303665 2.668079 4.959930 4.646370 34 H 2.935183 2.589151 4.468994 2.439329 2.765484 35 H 6.156493 2.686992 4.499865 6.011494 6.322972 36 H 3.746471 5.605611 3.100951 3.329860 4.066978 37 H 2.445413 6.536585 8.110616 5.261907 6.110529 38 H 4.423786 8.104120 9.429105 7.189774 8.107646 39 H 6.777290 9.939478 11.171138 9.469067 10.413655 40 H 7.129225 9.157466 9.021917 9.036386 9.976016 41 H 4.920209 7.096062 6.724242 6.583803 7.511684 42 H 5.276452 6.509781 2.258740 3.356428 3.550296 43 H 4.720333 6.964687 3.799636 2.590053 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142709 0.000000 10 N 15.690286 14.234345 13.666887 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192431 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337359 14 C 4.487993 2.871644 2.438829 3.775485 11.376923 15 C 4.925928 3.716171 3.271736 3.609197 10.993529 16 C 5.567453 4.213583 4.203586 4.023560 11.138038 17 C 6.151774 5.158401 5.132636 4.816371 11.375246 18 C 6.404282 5.818733 5.492178 5.078654 11.234469 19 C 5.611591 5.280378 4.688486 5.040937 11.465613 20 C 4.706001 4.194278 3.475001 4.543028 11.514169 21 C 5.781611 4.333146 3.758426 2.409430 9.954671 22 C 7.088225 5.394852 5.043147 1.300228 8.874959 23 C 9.193342 7.252291 7.176653 2.307781 7.766707 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633388 8.977557 8.575960 2.459426 5.388839 26 C 11.809303 10.034610 9.737897 3.740648 4.831591 27 C 13.045126 11.337283 10.973663 4.879266 3.508944 28 C 13.220985 11.686599 11.179085 5.072663 2.596050 29 C 12.191758 10.803104 10.192262 4.226011 3.509945 30 C 10.862981 9.428878 8.851610 2.840323 4.833521 31 C 14.583486 13.095672 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331527 14.509825 34 H 5.894292 4.218082 4.477548 4.119742 11.225395 35 H 7.448473 6.903205 6.570960 5.474427 10.937348 36 H 6.026703 4.879632 4.034413 2.564796 9.715329 37 H 10.052087 8.029083 8.068972 3.350892 7.730577 38 H 11.846396 9.943382 9.782232 4.094704 5.635358 39 H 13.955855 12.175947 11.877063 5.844901 3.487277 40 H 12.514662 11.283050 10.572290 4.860809 3.489032 41 H 10.086271 8.803289 8.125980 2.466306 5.652424 42 H 3.931496 3.305284 2.069411 4.941663 12.123982 43 H 4.147421 2.789976 2.085687 5.107587 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516422 0.000000 15 C 4.651661 4.123906 2.679836 1.556810 0.000000 16 C 5.054765 5.058646 3.892842 2.587048 1.483643 17 C 5.768374 5.749549 4.984889 3.820853 2.456185 18 C 6.323593 5.872424 5.296600 4.363462 2.818346 19 C 5.754440 4.920990 4.476761 3.858978 2.417108 20 C 4.815787 3.857217 3.150639 2.663621 1.473780 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673206 23 C 8.507462 8.404659 6.080720 4.784810 4.870152 24 C 8.802691 8.378488 6.030823 4.829510 4.730002 25 C 10.203438 9.648867 7.307354 6.184193 5.974194 26 C 11.285933 10.868862 8.483716 7.328108 7.195652 27 C 12.579607 12.061603 9.687997 8.579699 8.374965 28 C 12.891497 12.166947 9.866477 8.845752 8.518961 29 C 11.965874 11.099468 8.883870 7.933786 7.525705 30 C 10.599857 9.794761 7.556445 6.563002 6.190466 31 C 14.291727 13.506364 11.228322 10.243970 9.882120 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065695 4.433462 34 H 5.149543 5.491346 4.171491 2.767694 2.225735 35 H 7.391330 6.921436 6.321634 5.349450 3.795243 36 H 5.952339 4.887294 2.759249 2.183887 2.210241 37 H 9.278938 9.327618 7.024235 5.724511 5.841907 38 H 11.210044 10.980651 8.580024 7.379462 7.366668 39 H 13.431721 13.001123 10.602630 9.474133 9.315747 40 H 12.398646 11.382403 9.272078 8.418292 7.928006 41 H 9.924906 8.984281 6.846247 5.938464 5.481033 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170904 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624842 2.650159 22 C 3.092659 4.135020 4.649203 4.579711 3.878134 23 C 4.718199 5.569409 6.307018 6.611243 6.137376 24 C 4.833698 5.573204 6.001694 6.182348 5.779598 25 C 6.094671 6.660954 6.900974 7.105821 6.849906 26 C 7.172753 7.728043 8.082154 8.395427 8.157430 27 C 8.381262 8.833848 9.055064 9.369136 9.222067 28 C 8.656473 9.010119 9.005415 9.230136 9.168018 29 C 7.798016 8.124696 7.972097 8.083567 8.035571 30 C 6.483512 6.908613 6.851682 6.937803 6.793228 31 C 10.024056 10.306624 10.218851 10.447927 10.453125 32 H 5.582336 6.220295 6.902679 6.486649 5.656848 33 H 5.540241 6.146010 6.023064 4.903301 3.887668 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727978 37 H 5.536813 6.330119 7.157627 7.569122 7.140505 38 H 7.225950 7.856043 8.393652 8.769962 8.468457 39 H 9.246975 9.701350 9.994803 10.366135 10.219170 40 H 8.292931 8.531358 8.197548 8.227272 8.255064 41 H 5.928107 6.327297 6.119227 6.070567 5.927810 42 H 4.310609 5.248959 5.263816 4.244437 2.945131 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230997 32 H 6.309962 7.333522 9.053362 9.471160 10.902314 33 H 5.002879 6.454096 8.788197 8.598619 9.772769 34 H 2.964923 3.067701 4.270521 4.687962 6.036502 35 H 4.858430 5.260359 6.671374 6.278327 6.992197 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292699 4.840149 2.723311 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733070 4.038154 2.675450 2.146507 42 H 2.751657 4.144000 6.479122 6.199313 7.343155 43 H 3.081660 4.108574 6.086777 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757673 11.381153 33 H 11.050495 12.173456 12.159536 11.018948 9.769883 34 H 6.968418 8.247943 8.695382 7.980241 6.649357 35 H 8.122290 8.979064 8.848422 7.833066 6.839002 36 H 6.261110 7.325510 7.309320 6.224365 4.934114 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601362 9.716034 9.741269 8.657741 7.390716 43 H 8.486328 9.700908 9.954386 9.052025 7.739492 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092843 5.545544 6.112541 0.000000 35 H 9.976228 7.940898 7.014244 4.185934 0.000000 36 H 8.628588 6.877396 4.862718 3.975740 5.102266 37 H 6.624865 9.745705 9.765945 4.961054 7.463624 38 H 4.587227 11.773288 11.260071 6.861078 8.498212 39 H 2.673160 14.057186 13.151608 9.032932 9.902266 40 H 2.673733 13.235329 11.204427 8.595506 7.992936 41 H 4.601418 10.754047 8.888962 6.245427 6.144751 42 H 11.049361 5.193823 2.567973 4.796048 6.230222 43 H 11.315232 4.804199 3.524019 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610005 2.252491 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547609 6.332077 4.958371 4.300149 0.000000 41 H 4.131969 4.784573 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828668 10.682514 8.926456 43 H 3.233016 6.967310 8.513342 10.567582 9.494054 41 42 43 41 H 0.000000 42 H 6.576278 0.000000 43 H 7.116835 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968752644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000642 -0.000000228 -0.000000736 2 9 -0.000000318 0.000000175 0.000000427 3 9 -0.000000809 0.000001423 0.000000510 4 8 0.000000253 0.000000866 -0.000000608 5 1 0.000000309 0.000001202 -0.000000930 6 7 -0.000000497 0.000002633 -0.000000306 7 7 -0.000000106 0.000001996 -0.000000712 8 7 -0.000000232 0.000001889 -0.000000389 9 7 0.000000135 -0.000000575 0.000000013 10 7 0.000000370 -0.000003455 0.000000837 11 6 -0.000000102 0.000002546 -0.000000683 12 6 -0.000000587 0.000002473 -0.000000290 13 6 -0.000000139 0.000001424 -0.000000318 14 6 0.000000091 0.000001169 -0.000000366 15 6 -0.000000288 0.000000592 0.000000124 16 6 -0.000000273 0.000000488 0.000000070 17 6 -0.000000506 0.000000549 0.000000418 18 6 -0.000000792 0.000000305 0.000000895 19 6 -0.000001003 0.000000687 0.000000894 20 6 -0.000000607 0.000001084 0.000000531 21 6 -0.000000076 0.000000351 0.000000022 22 6 0.000000199 -0.000000108 -0.000000319 23 6 0.000000703 -0.000000883 -0.000000500 24 6 0.000000407 -0.000001006 -0.000000122 25 6 0.000000422 -0.000001536 0.000000010 26 6 0.000000723 -0.000001952 -0.000000237 27 6 0.000000670 -0.000002589 -0.000000018 28 6 0.000000390 -0.000002541 0.000000406 29 6 0.000000154 -0.000002016 0.000000590 30 6 0.000000111 -0.000001640 0.000000422 31 6 0.000000325 -0.000002968 0.000000732 32 1 -0.000000094 0.000002650 -0.000000832 33 1 -0.000000735 0.000002451 0.000000042 34 1 0.000000080 0.000000347 -0.000000233 35 1 -0.000000911 0.000000110 0.000001177 36 1 -0.000000214 0.000000469 0.000000086 37 1 0.000000936 -0.000001260 -0.000000768 38 1 0.000000925 -0.000001992 -0.000000497 39 1 0.000000899 -0.000002865 -0.000000122 40 1 -0.000000136 -0.000002055 0.000000986 41 1 -0.000000112 -0.000001184 0.000000621 42 1 -0.000000325 0.000001478 -0.000000118 43 1 0.000000117 0.000001497 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000040 Search for a local minimum. Step number 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 94 DE= -1.14D-11 DEPred=-2.69D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.00234 0.00260 0.00956 0.01056 Eigenvalues --- 0.01324 0.01569 0.01587 0.01655 0.01807 Eigenvalues --- 0.01872 0.01907 0.01974 0.02041 0.02093 Eigenvalues --- 0.02117 0.02146 0.02152 0.02186 0.02203 Eigenvalues --- 0.02210 0.02226 0.02251 0.02344 0.02451 Eigenvalues --- 0.02500 0.02526 0.02585 0.02603 0.02743 Eigenvalues --- 0.03054 0.03334 0.03568 0.04841 0.05336 Eigenvalues --- 0.05869 0.06361 0.06666 0.07154 0.07467 Eigenvalues --- 0.08429 0.08776 0.09232 0.10362 0.12311 Eigenvalues --- 0.13134 0.15259 0.15715 0.15828 0.15996 Eigenvalues --- 0.16004 0.16006 0.16013 0.16078 0.16324 Eigenvalues --- 0.16483 0.16875 0.17840 0.20790 0.21211 Eigenvalues --- 0.22008 0.22323 0.22830 0.23069 0.23849 Eigenvalues --- 0.23973 0.24336 0.24521 0.24777 0.24977 Eigenvalues --- 0.25631 0.25918 0.26152 0.28444 0.28895 Eigenvalues --- 0.29825 0.30008 0.30643 0.32334 0.32711 Eigenvalues --- 0.33319 0.33465 0.34370 0.34934 0.34947 Eigenvalues --- 0.35090 0.35265 0.35280 0.35393 0.35419 Eigenvalues --- 0.35439 0.35554 0.35658 0.35726 0.35995 Eigenvalues --- 0.36229 0.36572 0.38838 0.40167 0.42152 Eigenvalues --- 0.42521 0.44150 0.45598 0.45844 0.46269 Eigenvalues --- 0.46632 0.47801 0.48618 0.48959 0.50001 Eigenvalues --- 0.51043 0.51443 0.52518 0.53475 0.54353 Eigenvalues --- 0.55573 0.56622 0.57483 0.59049 0.61073 Eigenvalues --- 0.65198 0.67512 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.82601158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88084473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000043 0.000004 NO Predicted change in Energy=-1.986310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602450 5.320595 7.275778 2 9 0 -1.119156 7.952028 3.828754 3 9 0 3.884847 9.618828 3.853067 4 8 0 3.103381 5.632195 4.900493 5 1 0 3.261723 5.388479 3.966750 6 7 0 5.284416 7.423971 0.958207 7 7 0 4.383127 6.024194 2.473727 8 7 0 4.961335 7.076817 3.091408 9 7 0 2.044139 7.546167 8.476808 10 7 0 -0.357375 9.391243 15.466314 11 6 0 4.599668 6.279293 1.195795 12 6 0 5.489943 7.900235 2.173470 13 6 0 4.931837 7.178749 4.542075 14 6 0 3.527077 6.935603 5.058857 15 6 0 2.413281 8.014045 4.917146 16 6 0 1.054568 7.524849 4.576875 17 6 0 0.110743 8.382443 4.145494 18 6 0 0.345725 9.813699 4.261756 19 6 0 1.634871 10.188165 4.203218 20 6 0 2.660056 9.353694 4.354590 21 6 0 3.056689 7.588235 6.290869 22 6 0 2.273394 6.928348 7.355944 23 6 0 0.972403 5.537715 8.855429 24 6 0 1.307076 6.770678 9.344713 25 6 0 0.949165 7.317502 10.667132 26 6 0 0.335732 6.520328 11.642477 27 6 0 -0.003995 7.049143 12.877418 28 6 0 0.273148 8.393221 13.154200 29 6 0 0.890783 9.198524 12.191458 30 6 0 1.224896 8.659419 10.958124 31 6 0 -0.076120 8.946280 14.435051 32 1 0 4.251023 5.616836 0.416953 33 1 0 5.997871 8.817158 2.434978 34 1 0 0.823167 6.473130 4.691278 35 1 0 -0.477196 10.450432 4.580941 36 1 0 3.682801 8.380622 6.688898 37 1 0 0.394872 4.755532 9.325777 38 1 0 0.127396 5.474656 11.443554 39 1 0 -0.477853 6.429105 13.629926 40 1 0 1.103687 10.238266 12.413250 41 1 0 1.703055 9.273203 10.204128 42 1 0 5.311335 8.158876 4.820313 43 1 0 5.575017 6.403497 4.967607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119917 0.000000 3 F 5.949713 5.274358 0.000000 4 O 2.826988 4.935592 4.195359 0.000000 5 H 3.702359 5.077689 4.277506 0.977930 0.000000 6 N 7.608730 7.037373 3.893123 4.848608 4.157625 7 N 5.593470 5.985629 3.882300 2.771391 1.972510 8 N 5.645828 6.187248 2.863699 2.968453 2.550566 9 N 2.567242 5.636981 5.391021 4.192291 5.145750 10 N 9.353928 11.750934 12.365910 11.736432 12.702754 11 C 6.846065 6.514250 4.327188 4.047518 3.203410 12 C 6.913804 6.813430 2.889799 4.275084 3.806539 13 C 4.691554 6.141767 2.743156 2.421476 2.515024 14 C 3.350698 4.912611 2.963380 1.379663 1.912251 15 C 3.670867 3.696830 2.423448 2.479864 2.918340 16 C 3.527462 2.338213 3.594318 2.807936 3.131751 17 C 4.625882 1.340981 3.982214 4.133978 4.350224 18 C 5.554428 2.408150 3.567967 5.049518 5.307791 19 C 5.756293 3.567239 2.347156 4.837311 5.073416 20 C 5.090949 4.064924 1.349790 3.787362 4.029312 21 C 2.868283 4.861279 3.279029 2.400295 3.206633 22 C 1.743979 4.999838 4.701660 2.897952 3.851575 23 C 1.714467 5.955752 7.082474 4.493496 5.400226 24 C 2.543714 6.140683 6.701868 4.926859 5.886731 25 C 3.989449 7.172446 7.768257 6.382400 7.346031 26 C 4.702340 8.075935 9.103397 7.341867 8.292123 27 C 6.078397 9.161719 10.157031 8.677260 9.634455 28 C 6.764903 9.439126 10.052738 9.151893 10.117771 29 C 6.301486 8.690709 8.869602 8.412637 9.369292 30 C 4.984974 7.538096 7.647067 7.027636 7.982920 31 C 8.198682 10.703737 11.319009 10.583013 11.549219 32 H 7.358408 6.777340 5.287429 4.628115 3.692143 33 H 7.414784 7.303638 2.668056 4.959922 4.646361 34 H 2.935177 2.589151 4.468993 2.439328 2.765496 35 H 6.156485 2.686990 4.499865 6.011494 6.322983 36 H 3.746472 5.605614 3.100954 3.329860 4.066979 37 H 2.445412 6.536599 8.110618 5.261910 6.110534 38 H 4.423785 8.104100 9.429108 7.189780 8.107652 39 H 6.777290 9.939494 11.171144 9.469071 10.413660 40 H 7.129227 9.157592 9.021934 9.036381 9.976017 41 H 4.920210 7.096180 6.724258 6.583798 7.511685 42 H 5.276455 6.509776 2.258737 3.356428 3.550293 43 H 4.720340 6.964688 3.799635 2.590057 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188021 6.619988 6.142707 0.000000 10 N 15.690288 14.234349 13.666877 7.617399 0.000000 11 C 1.354850 1.321013 2.088108 7.819772 15.424144 12 C 1.321338 2.198802 1.341661 7.192426 14.598422 13 C 3.609510 2.431490 1.454543 4.894478 12.337337 14 C 4.487992 2.871651 2.438830 3.775484 11.376919 15 C 4.925932 3.716194 3.271742 3.609206 10.993550 16 C 5.567455 4.213609 4.203591 4.023578 11.138082 17 C 6.151777 5.158431 5.132641 4.816395 11.375314 18 C 6.404288 5.818764 5.492185 5.078678 11.234542 19 C 5.611599 5.280407 4.688494 5.040955 11.465664 20 C 4.706009 4.194304 3.475009 4.543038 11.514196 21 C 5.781612 4.333155 3.758427 2.409430 9.954670 22 C 7.088225 5.394859 5.043147 1.300228 8.874959 23 C 9.193342 7.252297 7.176653 2.307780 7.766710 24 C 9.304811 7.565036 7.249217 1.377644 6.863800 25 C 10.633389 8.977562 8.575957 2.459426 5.388839 26 C 11.809305 10.034617 9.737899 3.740650 4.831591 27 C 13.045128 11.337289 10.973661 4.879268 3.508944 28 C 13.220987 11.686604 11.179078 5.072663 2.596051 29 C 12.191759 10.803108 10.192249 4.226008 3.509945 30 C 10.862982 9.428882 8.851599 2.840320 4.833521 31 C 14.583487 13.095676 12.551856 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576358 16.185386 33 H 2.151938 3.226383 2.129341 7.331516 14.509805 34 H 5.894291 4.218103 4.477550 4.119759 11.225438 35 H 7.448480 6.903236 6.570967 5.474456 10.937439 36 H 6.026705 4.879639 4.034413 2.564790 9.715318 37 H 10.052087 8.029089 8.068972 3.350891 7.730581 38 H 11.846400 9.943391 9.782240 4.094709 5.635357 39 H 13.955858 12.175954 11.877064 5.844904 3.487276 40 H 12.514662 11.283051 10.572273 4.860806 3.489032 41 H 10.086271 8.803292 8.125964 2.466299 5.652425 42 H 3.931498 3.305285 2.069412 4.941653 12.123957 43 H 4.147421 2.789965 2.085686 5.107571 12.423476 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062566 3.620610 1.516422 0.000000 15 C 4.651678 4.123901 2.679836 1.556811 0.000000 16 C 5.054785 5.058639 3.892842 2.587048 1.483644 17 C 5.768398 5.749539 4.984888 3.820853 2.456186 18 C 6.323620 5.872415 5.296600 4.363463 2.818347 19 C 5.754467 4.920984 4.476762 3.858979 2.417108 20 C 4.815810 3.857212 3.150639 2.663622 1.473780 21 C 5.482143 4.792812 2.596563 1.471410 1.575564 22 C 6.616665 6.176470 3.879159 2.616942 2.673208 23 C 8.507466 8.404656 6.080718 4.784811 4.870155 24 C 8.802697 8.378484 6.030816 4.829510 4.730010 25 C 10.203444 9.648862 7.307342 6.184192 5.974207 26 C 11.285939 10.868861 8.483715 7.328110 7.195657 27 C 12.579614 12.061600 9.687991 8.579700 8.374973 28 C 12.891505 12.166939 9.866459 8.845749 8.518978 29 C 11.965883 11.099456 8.883843 7.933780 7.525730 30 C 10.599865 9.794750 7.556419 6.562997 6.190490 31 C 14.291736 13.506355 11.228302 10.243967 9.882140 32 H 1.080276 3.135951 4.463150 4.879602 5.419931 33 H 3.151397 1.080335 2.874138 4.065687 4.433445 34 H 5.149557 5.491337 4.171491 2.767693 2.225736 35 H 7.391357 6.921428 6.321635 5.349451 3.795244 36 H 5.952345 4.887292 2.759246 2.183887 2.210241 37 H 9.278942 9.327615 7.024232 5.724511 5.841910 38 H 11.210050 10.980656 8.580035 7.379469 7.366665 39 H 13.431726 13.001123 10.602629 9.474135 9.315751 40 H 12.398655 11.382387 9.272043 8.418284 7.928037 41 H 9.924915 8.984266 6.846212 5.938455 5.481065 42 H 4.144446 2.665441 1.087237 2.176437 2.903286 43 H 3.897858 3.170909 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751294 2.363669 1.343707 0.000000 20 C 2.443702 2.736064 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052075 3.624843 2.650159 22 C 3.092664 4.135026 4.649210 4.579716 3.878136 23 C 4.718207 5.569419 6.307027 6.611249 6.137379 24 C 4.833716 5.573228 6.001718 6.182365 5.779607 25 C 6.094697 6.660992 6.901013 7.105849 6.849921 26 C 7.172762 7.728056 8.082168 8.395438 8.157436 27 C 8.381280 8.833875 9.055092 9.369156 9.222078 28 C 8.656511 9.010176 9.005475 9.230178 9.168041 29 C 7.798070 8.124777 7.972183 8.083628 8.035603 30 C 6.483563 6.908689 6.851762 6.937860 6.793258 31 C 10.024098 10.306688 10.218918 10.447975 10.453150 32 H 5.582365 6.220331 6.902719 6.486686 5.656878 33 H 5.540219 6.145984 6.023036 4.903275 3.887646 34 H 1.082934 2.109716 3.401741 3.833868 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331129 36 H 3.478592 4.385033 4.368158 3.693215 2.727980 37 H 5.536821 6.330130 7.157638 7.569129 7.140508 38 H 7.225940 7.856028 8.393639 8.769955 8.468454 39 H 9.246983 9.701362 9.994817 10.366145 10.219176 40 H 8.292998 8.531460 8.197659 8.227351 8.255105 41 H 5.928174 6.327398 6.119335 6.070645 5.927852 42 H 4.310606 5.248955 5.263811 4.244433 2.945127 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778420 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309971 7.333531 9.053369 9.471170 10.902326 33 H 5.002869 6.454087 8.788189 8.598609 9.772756 34 H 2.964924 3.067707 4.270530 4.687980 6.036528 35 H 4.858433 5.260367 6.671384 6.278354 6.992244 36 H 1.085505 2.130840 4.485781 3.910159 4.942604 37 H 4.931546 3.482846 1.080083 2.212078 2.944515 38 H 6.292705 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068890 4.654643 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406416 41 H 4.470463 3.733066 4.038157 2.675449 2.146506 42 H 2.751653 4.143997 6.479119 6.199305 7.343142 43 H 3.081656 4.108569 6.086772 6.124475 7.397196 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723434 32 H 11.923011 13.244616 13.629719 12.757691 11.381170 33 H 11.050489 12.173447 12.159518 11.018925 9.769861 34 H 6.968428 8.247962 8.695419 7.980292 6.649406 35 H 8.122307 8.979098 8.848497 7.833174 6.839101 36 H 6.261111 7.325508 7.309310 6.224347 4.934097 37 H 2.912920 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601360 9.716027 9.741248 8.657709 7.390686 43 H 8.486322 9.700894 9.954352 9.051975 7.739446 31 32 33 34 35 31 C 0.000000 32 H 15.043817 0.000000 33 H 13.450346 4.167248 0.000000 34 H 10.092884 5.545565 6.112521 0.000000 35 H 9.976313 7.940939 7.014217 4.185934 0.000000 36 H 8.628577 6.877404 4.862710 3.975742 5.102272 37 H 6.624868 9.745712 9.765937 4.961065 7.463636 38 H 4.587226 11.773293 11.260073 6.861070 8.498196 39 H 2.673160 14.057194 13.151603 9.032941 9.902282 40 H 2.673734 13.235350 11.204397 8.595568 7.993076 41 H 4.601418 10.754067 8.888932 6.245489 6.144883 42 H 11.049338 5.193824 2.567974 4.796045 6.230218 43 H 11.315193 4.804190 3.524028 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559216 0.000000 38 H 6.610015 2.252479 0.000000 39 H 8.324502 4.699808 2.461204 0.000000 40 H 6.547586 6.332084 4.958370 4.300148 0.000000 41 H 4.131941 4.784579 4.295095 4.957958 2.484111 42 H 2.488555 7.486893 8.828679 10.682513 8.926414 43 H 3.233009 6.967305 8.513355 10.567576 9.493991 41 42 43 41 H 0.000000 42 H 6.576236 0.000000 43 H 7.116773 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266040 0.0637124 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3953315203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000003 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1969 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000803 -0.000000028 -0.000000761 2 9 -0.000000689 0.000000085 0.000000294 3 9 -0.000000980 0.000001394 0.000000650 4 8 0.000000163 0.000000684 -0.000000050 5 1 0.000000315 0.000001285 -0.000001212 6 7 -0.000000799 0.000002483 -0.000000116 7 7 -0.000000111 0.000002161 -0.000000601 8 7 -0.000000471 0.000001731 -0.000000765 9 7 0.000000225 -0.000000521 -0.000000070 10 7 0.000000364 -0.000003538 0.000000582 11 6 -0.000000076 0.000002430 -0.000001017 12 6 -0.000000203 0.000002640 0.000000244 13 6 0.000000078 0.000001383 -0.000000158 14 6 0.000000181 0.000001361 -0.000000682 15 6 -0.000000723 0.000000460 -0.000000106 16 6 0.000000017 0.000000218 0.000000191 17 6 -0.000000167 0.000000933 0.000000594 18 6 -0.000000997 -0.000000018 0.000000894 19 6 -0.000000945 0.000000549 0.000000986 20 6 -0.000000205 0.000001278 0.000000293 21 6 -0.000000244 0.000000338 0.000000299 22 6 0.000000249 -0.000000176 -0.000000315 23 6 0.000000522 -0.000001070 -0.000000302 24 6 0.000000565 -0.000001126 -0.000000505 25 6 0.000000403 -0.000001595 0.000000139 26 6 0.000000579 -0.000002043 0.000000200 27 6 0.000000831 -0.000002597 -0.000000238 28 6 0.000000394 -0.000002460 0.000000403 29 6 0.000000026 -0.000002218 0.000000641 30 6 0.000000158 -0.000001160 0.000000543 31 6 0.000000377 -0.000002897 0.000000784 32 1 -0.000000105 0.000002709 -0.000000888 33 1 -0.000000755 0.000002440 -0.000000123 34 1 0.000000097 0.000000495 -0.000000199 35 1 -0.000000923 0.000000284 0.000001199 36 1 -0.000000208 0.000000476 -0.000000047 37 1 0.000000883 -0.000001276 -0.000000830 38 1 0.000000932 -0.000002056 -0.000000525 39 1 0.000000902 -0.000002936 -0.000000138 40 1 -0.000000162 -0.000001997 0.000000908 41 1 -0.000000165 -0.000001162 0.000000635 42 1 -0.000000230 0.000001492 -0.000000169 43 1 0.000000095 0.000001561 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000114 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 95 DE= 2.14D-11 DEPred=-1.99D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00215 0.00325 0.00987 0.01050 Eigenvalues --- 0.01308 0.01581 0.01586 0.01662 0.01808 Eigenvalues --- 0.01871 0.01908 0.01974 0.02038 0.02092 Eigenvalues --- 0.02117 0.02145 0.02152 0.02185 0.02203 Eigenvalues --- 0.02212 0.02231 0.02251 0.02346 0.02448 Eigenvalues --- 0.02504 0.02531 0.02589 0.02600 0.02720 Eigenvalues --- 0.03132 0.03334 0.03593 0.04766 0.05355 Eigenvalues --- 0.05869 0.06358 0.06647 0.07127 0.07483 Eigenvalues --- 0.08438 0.08872 0.09209 0.10428 0.12463 Eigenvalues --- 0.13093 0.15285 0.15724 0.15850 0.15996 Eigenvalues --- 0.16004 0.16006 0.16010 0.16060 0.16325 Eigenvalues --- 0.16386 0.17011 0.17830 0.20857 0.21273 Eigenvalues --- 0.22015 0.22319 0.22821 0.23047 0.23889 Eigenvalues --- 0.23967 0.24374 0.24499 0.24775 0.24976 Eigenvalues --- 0.25629 0.25703 0.26104 0.28470 0.29033 Eigenvalues --- 0.29899 0.30335 0.30954 0.32389 0.32902 Eigenvalues --- 0.33320 0.33581 0.34351 0.34931 0.34977 Eigenvalues --- 0.35084 0.35261 0.35290 0.35388 0.35426 Eigenvalues --- 0.35439 0.35540 0.35652 0.35734 0.36002 Eigenvalues --- 0.36224 0.36717 0.38804 0.39930 0.42177 Eigenvalues --- 0.42517 0.44457 0.45570 0.45817 0.46319 Eigenvalues --- 0.46631 0.47793 0.48663 0.49002 0.50271 Eigenvalues --- 0.51188 0.51448 0.52528 0.53375 0.54230 Eigenvalues --- 0.55766 0.56607 0.57809 0.59221 0.61208 Eigenvalues --- 0.65284 0.67655 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.24274232D-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: 0.40471 0.59529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 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0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.833032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602466 5.320588 7.275782 2 9 0 -1.119152 7.952047 3.828780 3 9 0 3.884859 9.618823 3.853070 4 8 0 3.103381 5.632191 4.900494 5 1 0 3.261710 5.388480 3.966746 6 7 0 5.284407 7.423971 0.958200 7 7 0 4.383099 6.024202 2.473716 8 7 0 4.961330 7.076810 3.091401 9 7 0 2.044148 7.546162 8.476809 10 7 0 -0.357412 9.391253 15.466296 11 6 0 4.599639 6.279304 1.195784 12 6 0 5.489949 7.900225 2.173465 13 6 0 4.931842 7.178737 4.542069 14 6 0 3.527083 6.935598 5.058856 15 6 0 2.413291 8.014044 4.917152 16 6 0 1.054574 7.524855 4.576887 17 6 0 0.110750 8.382455 4.145514 18 6 0 0.345740 9.813709 4.261781 19 6 0 1.634887 10.188168 4.203235 20 6 0 2.660070 9.353694 4.354598 21 6 0 3.056702 7.588228 6.290872 22 6 0 2.273407 6.928342 7.355947 23 6 0 0.972414 5.537710 8.855431 24 6 0 1.307084 6.770674 9.344713 25 6 0 0.949167 7.317501 10.667130 26 6 0 0.335761 6.520318 11.642486 27 6 0 -0.003975 7.049137 12.877422 28 6 0 0.273132 8.393225 13.154190 29 6 0 0.890741 9.198536 12.191438 30 6 0 1.224864 8.659428 10.958107 31 6 0 -0.076148 8.946287 14.435037 32 1 0 4.250979 5.616858 0.416940 33 1 0 5.997894 8.817137 2.434974 34 1 0 0.823168 6.473137 4.691288 35 1 0 -0.477175 10.450446 4.580973 36 1 0 3.682819 8.380613 6.688900 37 1 0 0.394880 4.755528 9.325778 38 1 0 0.127455 5.474639 11.443573 39 1 0 -0.477812 6.429093 13.629939 40 1 0 1.103616 10.238286 12.413219 41 1 0 1.703001 9.273219 10.204104 42 1 0 5.311348 8.158861 4.820307 43 1 0 5.575019 6.403479 4.967594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826983 4.935594 4.195359 0.000000 5 H 3.702353 5.077683 4.277504 0.977930 0.000000 6 N 7.608729 7.037376 3.893120 4.848611 4.157629 7 N 5.593463 5.985612 3.882288 2.771390 1.972510 8 N 5.645824 6.187247 2.863696 2.968454 2.550568 9 N 2.567242 5.636966 5.391020 4.192290 5.145747 10 N 9.353927 11.750887 12.365907 11.736431 12.702751 11 C 6.846061 6.514239 4.327178 4.047520 3.203412 12 C 6.913804 6.813440 2.889803 4.275087 3.806543 13 C 4.691551 6.141768 2.743157 2.421476 2.515026 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918334 16 C 3.527465 2.338213 3.594319 2.807937 3.131744 17 C 4.625886 1.340981 3.982214 4.133979 4.350218 18 C 5.554431 2.408150 3.567968 5.049518 5.307785 19 C 5.756295 3.567238 2.347157 4.837310 5.073410 20 C 5.090951 4.064925 1.349790 3.787362 4.029308 21 C 2.868282 4.861278 3.279030 2.400295 3.206631 22 C 1.743979 4.999834 4.701660 2.897950 3.851571 23 C 1.714468 5.955745 7.082474 4.493493 5.400221 24 C 2.543713 6.140667 6.701867 4.926856 5.886727 25 C 3.989449 7.172421 7.768255 6.382398 7.346028 26 C 4.702340 8.075929 9.103396 7.341863 8.292118 27 C 6.078397 9.161703 10.157030 8.677257 9.634450 28 C 6.764902 9.439087 10.052736 9.151892 10.117767 29 C 6.301485 8.690654 8.869598 8.412637 9.369289 30 C 4.984973 7.538044 7.647063 7.027637 7.982918 31 C 8.198681 10.703694 11.319006 10.583012 11.549216 32 H 7.358404 6.777320 5.287415 4.628117 3.692145 33 H 7.414787 7.303658 2.668072 4.959927 4.646366 34 H 2.935180 2.589151 4.468993 2.439329 2.765489 35 H 6.156488 2.686992 4.499865 6.011494 6.322977 36 H 3.746471 5.605612 3.100954 3.329860 4.066978 37 H 2.445412 6.536591 8.110618 5.261906 6.110529 38 H 4.423785 8.104114 9.429109 7.189774 8.107646 39 H 6.777289 9.939488 11.171143 9.469066 10.413654 40 H 7.129226 9.157520 9.021929 9.036383 9.976016 41 H 4.920210 7.096112 6.724253 6.583800 7.511684 42 H 5.276453 6.509780 2.258740 3.356428 3.550295 43 H 4.720335 6.964688 3.799636 2.590055 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619983 6.142708 0.000000 10 N 15.690288 14.234345 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819769 15.424139 12 C 1.321338 2.198802 1.341661 7.192430 14.598429 13 C 3.609509 2.431491 1.454543 4.894482 12.337348 14 C 4.487993 2.871647 2.438829 3.775485 11.376921 15 C 4.925931 3.716180 3.271739 3.609201 10.993540 16 C 5.567456 4.213593 4.203589 4.023568 11.138059 17 C 6.151779 5.158414 5.132640 4.816381 11.375277 18 C 6.404290 5.818746 5.492183 5.078664 11.234503 19 C 5.611598 5.280390 4.688491 5.040945 11.465638 20 C 4.706006 4.194289 3.475005 4.543033 11.514184 21 C 5.781612 4.333150 3.758427 2.409430 9.954670 22 C 7.088225 5.394854 5.043146 1.300228 8.874959 23 C 9.193342 7.252292 7.176652 2.307780 7.766708 24 C 9.304811 7.565031 7.249217 1.377644 6.863800 25 C 10.633389 8.977558 8.575958 2.459426 5.388839 26 C 11.809304 10.034611 9.737897 3.740649 4.831591 27 C 13.045127 11.337284 10.973661 4.879267 3.508944 28 C 13.220987 11.686600 11.179082 5.072663 2.596050 29 C 12.191761 10.803105 10.192257 4.226010 3.509945 30 C 10.862983 9.428879 8.851606 2.840322 4.833521 31 C 14.583488 13.095673 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576351 16.185377 33 H 2.151938 3.226383 2.129342 7.331524 14.509819 34 H 5.894293 4.218089 4.477549 4.119750 11.225415 35 H 7.448481 6.903219 6.570965 5.474438 10.937389 36 H 6.026705 4.879635 4.034413 2.564794 9.715325 37 H 10.052086 8.029083 8.068970 3.350892 7.730578 38 H 11.846396 9.943383 9.782233 4.094706 5.635358 39 H 13.955856 12.175948 11.877062 5.844902 3.487276 40 H 12.514665 11.283050 10.572284 4.860808 3.489032 41 H 10.086274 8.803291 8.125974 2.466303 5.652424 42 H 3.931496 3.305284 2.069411 4.941659 12.123972 43 H 4.147421 2.789973 2.085687 5.107579 12.423496 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620612 1.516421 0.000000 15 C 4.651669 4.123906 2.679837 1.556810 0.000000 16 C 5.054775 5.058645 3.892842 2.587049 1.483644 17 C 5.768386 5.749548 4.984889 3.820853 2.456185 18 C 6.323608 5.872424 5.296600 4.363462 2.818346 19 C 5.754454 4.920991 4.476762 3.858977 2.417107 20 C 4.815798 3.857217 3.150640 2.663621 1.473781 21 C 5.482140 4.792815 2.596564 1.471410 1.575564 22 C 6.616662 6.176473 3.879160 2.616941 2.673207 23 C 8.507462 8.404658 6.080718 4.784810 4.870154 24 C 8.802693 8.378487 6.030819 4.829510 4.730006 25 C 10.203440 9.648866 7.307348 6.184192 5.974201 26 C 11.285935 10.868861 8.483714 7.328108 7.195655 27 C 12.579609 12.061602 9.687993 8.579699 8.374970 28 C 12.891501 12.166945 9.866468 8.845750 8.518970 29 C 11.965879 11.099465 8.883859 7.933783 7.525717 30 C 10.599861 9.794758 7.556434 6.563000 6.190478 31 C 14.291731 13.506362 11.228313 10.243969 9.882130 32 H 1.080276 3.135951 4.463152 4.879599 5.419918 33 H 3.151397 1.080335 2.874138 4.065692 4.433458 34 H 5.149549 5.491344 4.171491 2.767694 2.225735 35 H 7.391345 6.921437 6.321634 5.349450 3.795243 36 H 5.952342 4.887294 2.759248 2.183887 2.210241 37 H 9.278938 9.327616 7.024233 5.724511 5.841908 38 H 11.210045 10.980652 8.580027 7.379464 7.366668 39 H 13.431722 13.001123 10.602628 9.474133 9.315750 40 H 12.398651 11.382399 9.272064 8.418289 7.928021 41 H 9.924911 8.984277 6.846233 5.938461 5.481048 42 H 4.144446 2.665439 1.087237 2.176438 2.903289 43 H 3.897862 3.170905 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330510 0.000000 21 C 2.636338 3.729878 4.052073 3.624841 2.650159 22 C 3.092662 4.135022 4.649205 4.579712 3.878135 23 C 4.718203 5.569413 6.307021 6.611245 6.137378 24 C 4.833706 5.573215 6.001704 6.182355 5.779603 25 C 6.094683 6.660972 6.900991 7.105834 6.849915 26 C 7.172759 7.728051 8.082161 8.395433 8.157434 27 C 8.381272 8.833862 9.055078 9.369147 9.222074 28 C 8.656491 9.010145 9.005442 9.230156 9.168031 29 C 7.798041 8.124732 7.972135 8.083595 8.035587 30 C 6.483535 6.908646 6.851716 6.937828 6.793243 31 C 10.024077 10.306653 10.218882 10.447950 10.453139 32 H 5.582349 6.220313 6.902699 6.486667 5.656862 33 H 5.540234 6.146003 6.023057 4.903295 3.887662 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478591 4.385030 4.368154 3.693211 2.727979 37 H 5.536816 6.330123 7.157631 7.569124 7.140507 38 H 7.225947 7.856039 8.393648 8.769961 8.468458 39 H 9.246981 9.701358 9.994812 10.366142 10.219175 40 H 8.292961 8.531402 8.197596 8.227308 8.255085 41 H 5.928136 6.327340 6.119272 6.070601 5.927830 42 H 4.310608 5.248958 5.263814 4.244435 2.945129 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488541 5.517927 4.953510 3.764531 2.421822 30 C 5.127006 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309967 7.333526 9.053363 9.471164 10.902318 33 H 5.002877 6.454093 8.788194 8.598616 9.772765 34 H 2.964924 3.067704 4.270525 4.687971 6.036515 35 H 4.858429 5.260361 6.671377 6.278338 6.992217 36 H 1.085505 2.130841 4.485783 3.910161 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292701 4.840150 2.723309 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406432 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470468 3.733069 4.038156 2.675450 2.146507 42 H 2.751656 4.143999 6.479121 6.199310 7.343150 43 H 3.081658 4.108570 6.086773 6.124481 7.397206 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244609 13.629711 12.757681 11.381161 33 H 11.050493 12.173454 12.159531 11.018942 9.769877 34 H 6.968424 8.247953 8.695400 7.980264 6.649380 35 H 8.122298 8.979081 8.848455 7.833112 6.839044 36 H 6.261111 7.325509 7.309316 6.224358 4.934107 37 H 2.912922 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601361 9.716031 9.741260 8.657729 7.390705 43 H 8.486322 9.700899 9.954368 9.052002 7.739471 31 32 33 34 35 31 C 0.000000 32 H 15.043808 0.000000 33 H 13.450359 4.167248 0.000000 34 H 10.092862 5.545553 6.112534 0.000000 35 H 9.976266 7.940919 7.014238 4.185935 0.000000 36 H 8.628583 6.877400 4.862716 3.975741 5.102266 37 H 6.624866 9.745706 9.765942 4.961059 7.463628 38 H 4.587227 11.773288 11.260072 6.861076 8.498206 39 H 2.673160 14.057188 13.151607 9.032938 9.902276 40 H 2.673733 13.235339 11.204418 8.595534 7.992996 41 H 4.601418 10.754057 8.888953 6.245454 6.144805 42 H 11.049352 5.193823 2.567973 4.796047 6.230220 43 H 11.315212 4.804196 3.524022 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610009 2.252486 0.000000 39 H 8.324500 4.699810 2.461204 0.000000 40 H 6.547600 6.332080 4.958371 4.300149 0.000000 41 H 4.131959 4.784576 4.295095 4.957958 2.484111 42 H 2.488558 7.486895 8.828672 10.682513 8.926440 43 H 3.233013 6.967306 8.513343 10.567575 9.494026 41 42 43 41 H 0.000000 42 H 6.576262 0.000000 43 H 7.116808 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266050 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3961713687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000001 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2514 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000000186 -0.000000722 2 9 -0.000000461 0.000000149 0.000000390 3 9 -0.000000833 0.000001439 0.000000543 4 8 0.000000278 0.000000826 -0.000000613 5 1 0.000000288 0.000001233 -0.000000900 6 7 -0.000000590 0.000002674 -0.000000361 7 7 0.000000021 0.000001927 -0.000000721 8 7 -0.000000362 0.000001898 -0.000000409 9 7 0.000000208 -0.000000516 -0.000000014 10 7 0.000000360 -0.000003428 0.000000858 11 6 -0.000000139 0.000002557 -0.000000692 12 6 -0.000000452 0.000002458 -0.000000224 13 6 -0.000000111 0.000001431 -0.000000266 14 6 0.000000073 0.000001233 -0.000000363 15 6 -0.000000487 0.000000508 0.000000016 16 6 -0.000000127 0.000000468 0.000000123 17 6 -0.000000344 0.000000508 0.000000498 18 6 -0.000000945 0.000000239 0.000000913 19 6 -0.000000967 0.000000915 0.000000848 20 6 -0.000000445 0.000000869 0.000000568 21 6 -0.000000096 0.000000376 0.000000037 22 6 0.000000258 -0.000000146 -0.000000322 23 6 0.000000686 -0.000001005 -0.000000530 24 6 0.000000413 -0.000001007 -0.000000182 25 6 0.000000408 -0.000001543 0.000000044 26 6 0.000000653 -0.000002022 -0.000000117 27 6 0.000000718 -0.000002318 0.000000032 28 6 0.000000343 -0.000002410 0.000000603 29 6 0.000000014 -0.000002185 0.000000836 30 6 0.000000144 -0.000001479 0.000000479 31 6 0.000000452 -0.000003187 0.000000266 32 1 -0.000000078 0.000002662 -0.000000827 33 1 -0.000000758 0.000002461 0.000000023 34 1 0.000000087 0.000000450 -0.000000233 35 1 -0.000000910 0.000000139 0.000001164 36 1 -0.000000237 0.000000448 0.000000057 37 1 0.000000926 -0.000001251 -0.000000773 38 1 0.000000907 -0.000001999 -0.000000527 39 1 0.000000893 -0.000002876 -0.000000183 40 1 -0.000000109 -0.000002099 0.000000936 41 1 -0.000000088 -0.000001191 0.000000600 42 1 -0.000000324 0.000001470 -0.000000134 43 1 0.000000118 0.000001511 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003428 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000065 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 96 DE= -3.23D-11 DEPred=-2.83D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00210 0.00300 0.00944 0.01071 Eigenvalues --- 0.01324 0.01561 0.01586 0.01664 0.01807 Eigenvalues --- 0.01874 0.01906 0.01972 0.02044 0.02092 Eigenvalues --- 0.02117 0.02146 0.02152 0.02186 0.02203 Eigenvalues --- 0.02211 0.02228 0.02253 0.02349 0.02451 Eigenvalues --- 0.02500 0.02522 0.02578 0.02602 0.02728 Eigenvalues --- 0.03046 0.03332 0.03573 0.04905 0.05343 Eigenvalues --- 0.05876 0.06369 0.06678 0.07159 0.07497 Eigenvalues --- 0.08427 0.08782 0.09199 0.10370 0.12283 Eigenvalues --- 0.13147 0.15301 0.15698 0.15833 0.15996 Eigenvalues --- 0.16004 0.16006 0.16016 0.16072 0.16341 Eigenvalues --- 0.16401 0.16913 0.17847 0.20700 0.21239 Eigenvalues --- 0.22010 0.22338 0.22844 0.23047 0.23858 Eigenvalues --- 0.23969 0.24376 0.24500 0.24778 0.24975 Eigenvalues --- 0.25641 0.25824 0.26143 0.28386 0.28931 Eigenvalues --- 0.29887 0.29978 0.30727 0.32296 0.32827 Eigenvalues --- 0.33226 0.33469 0.34360 0.34937 0.34951 Eigenvalues --- 0.35081 0.35269 0.35281 0.35387 0.35421 Eigenvalues --- 0.35439 0.35543 0.35658 0.35735 0.35997 Eigenvalues --- 0.36226 0.36706 0.38651 0.40218 0.42245 Eigenvalues --- 0.42518 0.44154 0.45575 0.45831 0.46248 Eigenvalues --- 0.46612 0.47806 0.48607 0.49152 0.49936 Eigenvalues --- 0.51024 0.51469 0.52540 0.53556 0.54312 Eigenvalues --- 0.55898 0.56635 0.57293 0.58969 0.61441 Eigenvalues --- 0.65140 0.67584 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.46061247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51994 0.48006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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0.00000 -0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000012 0.000004 NO Predicted change in Energy=-1.672936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602465 5.320589 7.275782 2 9 0 -1.119153 7.952035 3.828775 3 9 0 3.884855 9.618825 3.853072 4 8 0 3.103384 5.632191 4.900494 5 1 0 3.261716 5.388480 3.966747 6 7 0 5.284404 7.423976 0.958200 7 7 0 4.383108 6.024201 2.473718 8 7 0 4.961331 7.076815 3.091401 9 7 0 2.044150 7.546162 8.476810 10 7 0 -0.357405 9.391254 15.466298 11 6 0 4.599645 6.279304 1.195786 12 6 0 5.489943 7.900232 2.173465 13 6 0 4.931842 7.178742 4.542069 14 6 0 3.527083 6.935599 5.058857 15 6 0 2.413289 8.014043 4.917152 16 6 0 1.054573 7.524850 4.576886 17 6 0 0.110748 8.382447 4.145511 18 6 0 0.345734 9.813702 4.261774 19 6 0 1.634880 10.188165 4.203231 20 6 0 2.660065 9.353692 4.354597 21 6 0 3.056701 7.588229 6.290872 22 6 0 2.273408 6.928342 7.355948 23 6 0 0.972413 5.537710 8.855432 24 6 0 1.307085 6.770674 9.344714 25 6 0 0.949168 7.317501 10.667131 26 6 0 0.335742 6.520325 11.642480 27 6 0 -0.003992 7.049143 12.877416 28 6 0 0.273135 8.393225 13.154191 29 6 0 0.890763 9.198531 12.191447 30 6 0 1.224884 8.659423 10.958116 31 6 0 -0.076143 8.946288 14.435038 32 1 0 4.250989 5.616855 0.416942 33 1 0 5.997882 8.817148 2.434973 34 1 0 0.823170 6.473132 4.691289 35 1 0 -0.477184 10.450437 4.580964 36 1 0 3.682816 8.380615 6.688899 37 1 0 0.394879 4.755528 9.325778 38 1 0 0.127419 5.474650 11.443561 39 1 0 -0.477844 6.429104 13.629927 40 1 0 1.103653 10.238276 12.413233 41 1 0 1.703036 9.273209 10.204118 42 1 0 5.311345 8.158867 4.820307 43 1 0 5.575021 6.403486 4.967595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119919 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826985 4.935593 4.195359 0.000000 5 H 3.702355 5.077683 4.277505 0.977930 0.000000 6 N 7.608729 7.037371 3.893120 4.848610 4.157628 7 N 5.593466 5.985616 3.882292 2.771391 1.972511 8 N 5.645826 6.187246 2.863697 2.968454 2.550568 9 N 2.567241 5.636971 5.391018 4.192290 5.145748 10 N 9.353927 11.750895 12.365903 11.736431 12.702751 11 C 6.846063 6.514239 4.327181 4.047520 3.203412 12 C 6.913804 6.813434 2.889801 4.275086 3.806542 13 C 4.691553 6.141767 2.743156 2.421476 2.515026 14 C 3.350697 4.912612 2.963380 1.379664 1.912250 15 C 3.670867 3.696830 2.423448 2.479864 2.918335 16 C 3.527463 2.338213 3.594319 2.807936 3.131745 17 C 4.625883 1.340981 3.982215 4.133979 4.350218 18 C 5.554429 2.408149 3.567968 5.049518 5.307785 19 C 5.756294 3.567238 2.347157 4.837311 5.073411 20 C 5.090949 4.064925 1.349790 3.787362 4.029308 21 C 2.868282 4.861279 3.279028 2.400295 3.206632 22 C 1.743979 4.999836 4.701659 2.897951 3.851572 23 C 1.714468 5.955744 7.082472 4.493495 5.400223 24 C 2.543713 6.140670 6.701865 4.926858 5.886728 25 C 3.989449 7.172426 7.768253 6.382399 7.346029 26 C 4.702340 8.075920 9.103394 7.341866 8.292120 27 C 6.078397 9.161698 10.157026 8.677259 9.634452 28 C 6.764903 9.439094 10.052733 9.151893 10.117769 29 C 6.301485 8.690673 8.869596 8.412637 9.369290 30 C 4.984973 7.538063 7.647061 7.027636 7.982918 31 C 8.198681 10.703701 11.319002 10.583013 11.549217 32 H 7.358406 6.777322 5.287420 4.628117 3.692145 33 H 7.414786 7.303649 2.668065 4.959926 4.646365 34 H 2.935176 2.589151 4.468994 2.439329 2.765491 35 H 6.156487 2.686991 4.499865 6.011494 6.322978 36 H 3.746472 5.605613 3.100952 3.329860 4.066978 37 H 2.445412 6.536588 8.110616 5.261908 6.110531 38 H 4.423785 8.104094 9.429106 7.189778 8.107650 39 H 6.777289 9.939476 11.171140 9.469069 10.413657 40 H 7.129226 9.157548 9.021927 9.036382 9.976016 41 H 4.920210 7.096142 6.724252 6.583799 7.511684 42 H 5.276454 6.509779 2.258738 3.356428 3.550294 43 H 4.720338 6.964688 3.799635 2.590055 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619985 6.142708 0.000000 10 N 15.690286 14.234347 13.666881 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819770 15.424140 12 C 1.321338 2.198802 1.341661 7.192428 14.598426 13 C 3.609509 2.431491 1.454543 4.894482 12.337346 14 C 4.487992 2.871649 2.438829 3.775485 11.376920 15 C 4.925930 3.716184 3.271740 3.609202 10.993540 16 C 5.567453 4.213598 4.203588 4.023571 11.138062 17 C 6.151775 5.158417 5.132638 4.816385 11.375283 18 C 6.404284 5.818750 5.492182 5.078669 11.234510 19 C 5.611594 5.280394 4.688490 5.040948 11.465642 20 C 4.706004 4.194293 3.475005 4.543034 11.514184 21 C 5.781611 4.333152 3.758427 2.409430 9.954670 22 C 7.088224 5.394856 5.043147 1.300228 8.874958 23 C 9.193341 7.252295 7.176653 2.307780 7.766709 24 C 9.304810 7.565033 7.249218 1.377644 6.863800 25 C 10.633388 8.977560 8.575958 2.459426 5.388839 26 C 11.809304 10.034615 9.737900 3.740650 4.831591 27 C 13.045127 11.337287 10.973663 4.879267 3.508944 28 C 13.220986 11.686602 11.179081 5.072663 2.596050 29 C 12.191758 10.803106 10.192254 4.226009 3.509945 30 C 10.862980 9.428880 8.851603 2.840321 4.833520 31 C 14.583486 13.095674 12.551859 6.477382 1.157842 32 H 2.150952 2.100884 3.128706 8.576353 16.185379 33 H 2.151938 3.226383 2.129342 7.331521 14.509814 34 H 5.894291 4.218094 4.477549 4.119751 11.225417 35 H 7.448475 6.903223 6.570964 5.474445 10.937399 36 H 6.026704 4.879636 4.034413 2.564793 9.715323 37 H 10.052086 8.029086 8.068971 3.350892 7.730579 38 H 11.846399 9.943389 9.782239 4.094708 5.635357 39 H 13.955857 12.175952 11.877065 5.844903 3.487276 40 H 12.514661 11.283050 10.572278 4.860807 3.489032 41 H 10.086270 8.803290 8.125968 2.466301 5.652423 42 H 3.931496 3.305284 2.069411 4.941658 12.123969 43 H 4.147421 2.789970 2.085687 5.107578 12.423494 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620611 1.516422 0.000000 15 C 4.651671 4.123903 2.679837 1.556811 0.000000 16 C 5.054776 5.058642 3.892842 2.587048 1.483643 17 C 5.768387 5.749543 4.984888 3.820853 2.456185 18 C 6.323608 5.872418 5.296600 4.363462 2.818346 19 C 5.754455 4.920985 4.476761 3.858978 2.417108 20 C 4.815800 3.857214 3.150639 2.663622 1.473780 21 C 5.482141 4.792813 2.596564 1.471410 1.575564 22 C 6.616663 6.176471 3.879160 2.616941 2.673207 23 C 8.507464 8.404657 6.080720 4.784810 4.870153 24 C 8.802694 8.378486 6.030819 4.829510 4.730006 25 C 10.203441 9.648864 7.307348 6.184193 5.974201 26 C 11.285937 10.868863 8.483718 7.328110 7.195653 27 C 12.579611 12.061602 9.687996 8.579700 8.374968 28 C 12.891502 12.166942 9.866467 8.845750 8.518970 29 C 11.965879 11.099460 8.883853 7.933782 7.525720 30 C 10.599861 9.794753 7.556428 6.562998 6.190482 31 C 14.291732 13.506359 11.228311 10.243968 9.882130 32 H 1.080276 3.135951 4.463152 4.879600 5.419921 33 H 3.151397 1.080335 2.874138 4.065690 4.433452 34 H 5.149551 5.491341 4.171491 2.767694 2.225735 35 H 7.391345 6.921431 6.321634 5.349451 3.795243 36 H 5.952343 4.887292 2.759247 2.183887 2.210240 37 H 9.278940 9.327616 7.024234 5.724511 5.841907 38 H 11.210048 10.980656 8.580035 7.379468 7.366663 39 H 13.431724 13.001125 10.602633 9.474135 9.315746 40 H 12.398651 11.382392 9.272055 8.418286 7.928026 41 H 9.924911 8.984270 6.846223 5.938458 5.481055 42 H 4.144446 2.665439 1.087237 2.176437 2.903288 43 H 3.897861 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052075 3.624843 2.650159 22 C 3.092662 4.135024 4.649208 4.579714 3.878135 23 C 4.718201 5.569412 6.307021 6.611245 6.137377 24 C 4.833707 5.573217 6.001707 6.182357 5.779603 25 C 6.094685 6.660975 6.900996 7.105837 6.849915 26 C 7.172754 7.728044 8.082156 8.395429 8.157431 27 C 8.381268 8.833858 9.055075 9.369144 9.222071 28 C 8.656494 9.010151 9.005449 9.230160 9.168031 29 C 7.798049 8.124747 7.972152 8.083606 8.035591 30 C 6.483544 6.908661 6.851734 6.937839 6.793248 31 C 10.024079 10.306659 10.218889 10.447954 10.453138 32 H 5.582352 6.220315 6.902701 6.486669 5.656865 33 H 5.540228 6.145995 6.023047 4.903285 3.887655 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478591 4.385031 4.368156 3.693213 2.727979 37 H 5.536814 6.330122 7.157630 7.569123 7.140506 38 H 7.225936 7.856023 8.393634 8.769951 8.468452 39 H 9.246973 9.701348 9.994802 10.366135 10.219170 40 H 8.292974 8.531424 8.197621 8.227323 8.255091 41 H 5.928153 6.327366 6.119301 6.070620 5.927839 42 H 4.310608 5.248957 5.263813 4.244435 2.945128 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309968 7.333527 9.053365 9.471166 10.902320 33 H 5.002874 6.454091 8.788193 8.598613 9.772762 34 H 2.964923 3.067704 4.270523 4.687970 6.036515 35 H 4.858432 5.260365 6.671378 6.278342 6.992224 36 H 1.085505 2.130841 4.485783 3.910161 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751655 4.143999 6.479122 6.199309 7.343149 43 H 3.081658 4.108571 6.086776 6.124482 7.397206 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923007 13.244611 13.629713 12.757683 11.381163 33 H 11.050493 12.173453 12.159526 11.018934 9.769869 34 H 6.968419 8.247949 8.695402 7.980271 6.649387 35 H 8.122292 8.979078 8.848465 7.833135 6.839067 36 H 6.261113 7.325511 7.309315 6.224354 4.934103 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601365 9.716033 9.741258 8.657722 7.390698 43 H 8.486329 9.700904 9.954367 9.051994 7.739463 31 32 33 34 35 31 C 0.000000 32 H 15.043810 0.000000 33 H 13.450354 4.167248 0.000000 34 H 10.092864 5.545557 6.112530 0.000000 35 H 9.976276 7.940920 7.014227 4.185934 0.000000 36 H 8.628582 6.877401 4.862713 3.975741 5.102269 37 H 6.624867 9.745708 9.765940 4.961056 7.463628 38 H 4.587226 11.773291 11.260075 6.861065 8.498190 39 H 2.673160 14.057190 13.151608 9.032930 9.902265 40 H 2.673733 13.235341 11.204408 8.595545 7.993028 41 H 4.601418 10.754059 8.888942 6.245468 6.144842 42 H 11.049348 5.193824 2.567973 4.796047 6.230220 43 H 11.315210 4.804195 3.524025 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610014 2.252482 0.000000 39 H 8.324504 4.699808 2.461204 0.000000 40 H 6.547594 6.332082 4.958371 4.300149 0.000000 41 H 4.131950 4.784578 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828681 10.682518 8.926429 43 H 3.233012 6.967309 8.513357 10.567584 9.494013 41 42 43 41 H 0.000000 42 H 6.576250 0.000000 43 H 7.116793 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266049 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3960932471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000011 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 856 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3263 345. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000649 -0.000000226 -0.000000755 2 9 -0.000000434 0.000000150 0.000000404 3 9 -0.000000929 0.000001390 0.000000561 4 8 0.000000259 0.000000742 -0.000000586 5 1 0.000000270 0.000001241 -0.000000888 6 7 -0.000000456 0.000002699 -0.000000395 7 7 -0.000000115 0.000002140 -0.000000578 8 7 -0.000000245 0.000001802 -0.000000585 9 7 0.000000144 -0.000000533 -0.000000002 10 7 0.000000350 -0.000003457 0.000000765 11 6 -0.000000175 0.000002489 -0.000000683 12 6 -0.000000580 0.000002428 -0.000000012 13 6 -0.000000011 0.000001420 -0.000000370 14 6 0.000000095 0.000001255 -0.000000425 15 6 -0.000000404 0.000000566 -0.000000041 16 6 -0.000000187 0.000000435 0.000000109 17 6 -0.000000443 0.000000569 0.000000465 18 6 -0.000000820 0.000000285 0.000000910 19 6 -0.000000896 0.000000638 0.000000895 20 6 -0.000000512 0.000001176 0.000000493 21 6 -0.000000059 0.000000350 0.000000160 22 6 0.000000164 -0.000000115 -0.000000254 23 6 0.000000678 -0.000000926 -0.000000480 24 6 0.000000476 -0.000001048 -0.000000290 25 6 0.000000424 -0.000001546 0.000000033 26 6 0.000000676 -0.000002040 -0.000000077 27 6 0.000000725 -0.000002570 -0.000000044 28 6 0.000000379 -0.000002529 0.000000386 29 6 0.000000080 -0.000002052 0.000000597 30 6 0.000000133 -0.000001450 0.000000444 31 6 0.000000336 -0.000002963 0.000000795 32 1 -0.000000108 0.000002668 -0.000000873 33 1 -0.000000737 0.000002426 -0.000000019 34 1 0.000000081 0.000000373 -0.000000241 35 1 -0.000000924 0.000000149 0.000001197 36 1 -0.000000205 0.000000473 0.000000057 37 1 0.000000947 -0.000001253 -0.000000782 38 1 0.000000966 -0.000002006 -0.000000503 39 1 0.000000927 -0.000002891 -0.000000129 40 1 -0.000000164 -0.000002043 0.000000945 41 1 -0.000000142 -0.000001193 0.000000604 42 1 -0.000000305 0.000001466 -0.000000117 43 1 0.000000093 0.000001510 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000048 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 97 DE= 1.91D-11 DEPred=-1.67D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00214 0.00314 0.00988 0.01053 Eigenvalues --- 0.01310 0.01585 0.01595 0.01666 0.01807 Eigenvalues --- 0.01872 0.01902 0.01973 0.02041 0.02092 Eigenvalues --- 0.02117 0.02145 0.02152 0.02185 0.02203 Eigenvalues --- 0.02211 0.02230 0.02253 0.02344 0.02446 Eigenvalues --- 0.02503 0.02528 0.02586 0.02605 0.02722 Eigenvalues --- 0.03143 0.03333 0.03607 0.04769 0.05331 Eigenvalues --- 0.05868 0.06352 0.06652 0.07132 0.07488 Eigenvalues --- 0.08435 0.08851 0.09191 0.10455 0.12505 Eigenvalues --- 0.13090 0.15285 0.15741 0.15854 0.15995 Eigenvalues --- 0.16000 0.16006 0.16015 0.16052 0.16325 Eigenvalues --- 0.16357 0.16968 0.17842 0.20855 0.21291 Eigenvalues --- 0.22018 0.22338 0.22833 0.23002 0.23888 Eigenvalues --- 0.23966 0.24374 0.24491 0.24777 0.24974 Eigenvalues --- 0.25604 0.25681 0.26109 0.28419 0.29009 Eigenvalues --- 0.29921 0.30331 0.31035 0.32387 0.33075 Eigenvalues --- 0.33209 0.33591 0.34360 0.34933 0.34988 Eigenvalues --- 0.35080 0.35260 0.35285 0.35393 0.35432 Eigenvalues --- 0.35439 0.35539 0.35656 0.35739 0.36005 Eigenvalues --- 0.36219 0.36930 0.38499 0.40000 0.42238 Eigenvalues --- 0.42515 0.44489 0.45574 0.45789 0.46367 Eigenvalues --- 0.46657 0.47793 0.48679 0.49032 0.50313 Eigenvalues --- 0.51288 0.51439 0.52557 0.53396 0.54204 Eigenvalues --- 0.55902 0.56608 0.57499 0.58988 0.61604 Eigenvalues --- 0.65148 0.67810 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.65222082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60888 0.39112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 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0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.701804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602467 5.320588 7.275782 2 9 0 -1.119153 7.952039 3.828779 3 9 0 3.884857 9.618824 3.853071 4 8 0 3.103384 5.632191 4.900495 5 1 0 3.261713 5.388479 3.966747 6 7 0 5.284404 7.423975 0.958200 7 7 0 4.383103 6.024202 2.473717 8 7 0 4.961330 7.076813 3.091400 9 7 0 2.044150 7.546162 8.476810 10 7 0 -0.357410 9.391254 15.466296 11 6 0 4.599641 6.279305 1.195785 12 6 0 5.489945 7.900229 2.173464 13 6 0 4.931842 7.178740 4.542068 14 6 0 3.527084 6.935598 5.058857 15 6 0 2.413290 8.014042 4.917152 16 6 0 1.054574 7.524851 4.576887 17 6 0 0.110749 8.382450 4.145514 18 6 0 0.345736 9.813704 4.261779 19 6 0 1.634883 10.188166 4.203234 20 6 0 2.660067 9.353693 4.354598 21 6 0 3.056702 7.588229 6.290872 22 6 0 2.273408 6.928342 7.355947 23 6 0 0.972415 5.537710 8.855432 24 6 0 1.307085 6.770674 9.344714 25 6 0 0.949168 7.317501 10.667130 26 6 0 0.335749 6.520323 11.642482 27 6 0 -0.003987 7.049141 12.877418 28 6 0 0.273133 8.393226 13.154190 29 6 0 0.890754 9.198533 12.191443 30 6 0 1.224877 8.659425 10.958112 31 6 0 -0.076146 8.946288 14.435036 32 1 0 4.250983 5.616857 0.416941 33 1 0 5.997886 8.817144 2.434973 34 1 0 0.823170 6.473133 4.691289 35 1 0 -0.477180 10.450440 4.580971 36 1 0 3.682818 8.380614 6.688899 37 1 0 0.394881 4.755528 9.325778 38 1 0 0.127431 5.474646 11.443565 39 1 0 -0.477834 6.429100 13.629931 40 1 0 1.103639 10.238280 12.413227 41 1 0 1.703024 9.273213 10.204112 42 1 0 5.311347 8.158864 4.820307 43 1 0 5.575021 6.403483 4.967593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119920 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826984 4.935594 4.195359 0.000000 5 H 3.702353 5.077682 4.277505 0.977930 0.000000 6 N 7.608728 7.037373 3.893120 4.848611 4.157629 7 N 5.593464 5.985613 3.882290 2.771390 1.972511 8 N 5.645825 6.187246 2.863696 2.968454 2.550568 9 N 2.567242 5.636968 5.391019 4.192290 5.145748 10 N 9.353927 11.750889 12.365904 11.736430 12.702750 11 C 6.846062 6.514239 4.327179 4.047520 3.203413 12 C 6.913804 6.813437 2.889802 4.275087 3.806543 13 C 4.691552 6.141768 2.743157 2.421476 2.515026 14 C 3.350697 4.912612 2.963380 1.379664 1.912250 15 C 3.670867 3.696830 2.423448 2.479864 2.918334 16 C 3.527463 2.338213 3.594319 2.807937 3.131744 17 C 4.625884 1.340982 3.982215 4.133979 4.350217 18 C 5.554429 2.408150 3.567968 5.049518 5.307785 19 C 5.756293 3.567238 2.347157 4.837311 5.073410 20 C 5.090950 4.064925 1.349790 3.787362 4.029308 21 C 2.868282 4.861278 3.279029 2.400295 3.206631 22 C 1.743978 4.999834 4.701659 2.897950 3.851571 23 C 1.714468 5.955743 7.082473 4.493493 5.400222 24 C 2.543713 6.140667 6.701865 4.926857 5.886727 25 C 3.989449 7.172422 7.768253 6.382398 7.346028 26 C 4.702340 8.075921 9.103394 7.341864 8.292119 27 C 6.078397 9.161697 10.157027 8.677258 9.634451 28 C 6.764903 9.439089 10.052733 9.151892 10.117767 29 C 6.301485 8.690663 8.869596 8.412637 9.369289 30 C 4.984973 7.538054 7.647061 7.027636 7.982918 31 C 8.198681 10.703695 11.319003 10.583012 11.549216 32 H 7.358405 6.777321 5.287417 4.628118 3.692145 33 H 7.414786 7.303653 2.668068 4.959926 4.646366 34 H 2.935178 2.589151 4.468994 2.439329 2.765489 35 H 6.156486 2.686992 4.499865 6.011494 6.322977 36 H 3.746472 5.605612 3.100952 3.329860 4.066978 37 H 2.445412 6.536588 8.110617 5.261907 6.110529 38 H 4.423785 8.104099 9.429107 7.189776 8.107648 39 H 6.777289 9.939477 11.171141 9.469068 10.413655 40 H 7.129226 9.157535 9.021927 9.036382 9.976015 41 H 4.920210 7.096129 6.724252 6.583799 7.511683 42 H 5.276454 6.509780 2.258739 3.356428 3.550295 43 H 4.720337 6.964688 3.799636 2.590055 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619984 6.142708 0.000000 10 N 15.690287 14.234346 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819769 15.424139 12 C 1.321338 2.198802 1.341661 7.192428 14.598427 13 C 3.609509 2.431491 1.454543 4.894482 12.337348 14 C 4.487992 2.871648 2.438829 3.775485 11.376921 15 C 4.925930 3.716181 3.271739 3.609202 10.993540 16 C 5.567454 4.213595 4.203588 4.023569 11.138060 17 C 6.151776 5.158415 5.132638 4.816383 11.375279 18 C 6.404286 5.818747 5.492182 5.078665 11.234504 19 C 5.611595 5.280391 4.688490 5.040946 11.465638 20 C 4.706004 4.194291 3.475005 4.543033 11.514183 21 C 5.781612 4.333151 3.758427 2.409430 9.954670 22 C 7.088224 5.394855 5.043146 1.300228 8.874958 23 C 9.193341 7.252293 7.176652 2.307781 7.766708 24 C 9.304810 7.565032 7.249217 1.377644 6.863800 25 C 10.633389 8.977559 8.575958 2.459426 5.388839 26 C 11.809304 10.034613 9.737899 3.740650 4.831591 27 C 13.045127 11.337286 10.973663 4.879267 3.508944 28 C 13.220986 11.686601 11.179082 5.072663 2.596050 29 C 12.191759 10.803105 10.192255 4.226009 3.509945 30 C 10.862981 9.428879 8.851604 2.840322 4.833520 31 C 14.583486 13.095673 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128706 8.576352 16.185377 33 H 2.151938 3.226383 2.129342 7.331522 14.509816 34 H 5.894291 4.218091 4.477548 4.119751 11.225416 35 H 7.448477 6.903220 6.570964 5.474440 10.937391 36 H 6.026704 4.879636 4.034413 2.564794 9.715324 37 H 10.052085 8.029084 8.068971 3.350892 7.730579 38 H 11.846398 9.943386 9.782237 4.094707 5.635357 39 H 13.955857 12.175950 11.877064 5.844903 3.487276 40 H 12.514662 11.283050 10.572280 4.860807 3.489032 41 H 10.086271 8.803290 8.125971 2.466302 5.652423 42 H 3.931496 3.305284 2.069411 4.941659 12.123971 43 H 4.147421 2.789972 2.085687 5.107579 12.423496 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620611 1.516421 0.000000 15 C 4.651669 4.123904 2.679837 1.556810 0.000000 16 C 5.054774 5.058643 3.892842 2.587049 1.483643 17 C 5.768386 5.749545 4.984889 3.820853 2.456185 18 C 6.323607 5.872421 5.296600 4.363462 2.818346 19 C 5.754454 4.920987 4.476762 3.858978 2.417108 20 C 4.815798 3.857215 3.150639 2.663621 1.473781 21 C 5.482140 4.792814 2.596564 1.471410 1.575565 22 C 6.616662 6.176472 3.879160 2.616941 2.673207 23 C 8.507463 8.404657 6.080719 4.784810 4.870153 24 C 8.802694 8.378486 6.030820 4.829510 4.730006 25 C 10.203441 9.648865 7.307348 6.184193 5.974201 26 C 11.285936 10.868862 8.483717 7.328110 7.195654 27 C 12.579610 12.061602 9.687996 8.579700 8.374968 28 C 12.891501 12.166943 9.866468 8.845750 8.518970 29 C 11.965879 11.099462 8.883856 7.933782 7.525719 30 C 10.599861 9.794755 7.556431 6.562999 6.190480 31 C 14.291731 13.506360 11.228312 10.243968 9.882130 32 H 1.080276 3.135951 4.463152 4.879600 5.419919 33 H 3.151397 1.080335 2.874138 4.065691 4.433454 34 H 5.149549 5.491342 4.171491 2.767694 2.225735 35 H 7.391344 6.921433 6.321634 5.349450 3.795243 36 H 5.952342 4.887293 2.759248 2.183887 2.210241 37 H 9.278939 9.327616 7.024234 5.724511 5.841907 38 H 11.210046 10.980654 8.580033 7.379466 7.366665 39 H 13.431723 13.001124 10.602632 9.474134 9.315747 40 H 12.398651 11.382394 9.272059 8.418287 7.928024 41 H 9.924910 8.984273 6.846227 5.938459 5.481052 42 H 4.144446 2.665439 1.087237 2.176438 2.903289 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624842 2.650159 22 C 3.092662 4.135022 4.649206 4.579713 3.878135 23 C 4.718201 5.569411 6.307020 6.611244 6.137377 24 C 4.833706 5.573215 6.001704 6.182355 5.779602 25 C 6.094684 6.660972 6.900992 7.105834 6.849914 26 C 7.172755 7.728044 8.082155 8.395429 8.157432 27 C 8.381268 8.833857 9.055073 9.369143 9.222071 28 C 8.656492 9.010146 9.005443 9.230157 9.168030 29 C 7.798045 8.124739 7.972143 8.083600 8.035589 30 C 6.483540 6.908654 6.851725 6.937834 6.793245 31 C 10.024077 10.306654 10.218883 10.447950 10.453137 32 H 5.582350 6.220313 6.902699 6.486668 5.656863 33 H 5.540230 6.145998 6.023051 4.903289 3.887657 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368154 3.693212 2.727978 37 H 5.536814 6.330121 7.157629 7.569123 7.140506 38 H 7.225939 7.856027 8.393637 8.769953 8.468453 39 H 9.246975 9.701349 9.994803 10.366135 10.219171 40 H 8.292969 8.531414 8.197609 8.227316 8.255088 41 H 5.928146 6.327355 6.119288 6.070612 5.927835 42 H 4.310608 5.248958 5.263814 4.244435 2.945129 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309967 7.333526 9.053364 9.471165 10.902319 33 H 5.002875 6.454092 8.788193 8.598615 9.772764 34 H 2.964924 3.067704 4.270524 4.687970 6.036515 35 H 4.858430 5.260362 6.671376 6.278338 6.992218 36 H 1.085505 2.130841 4.485783 3.910161 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733068 4.038157 2.675450 2.146507 42 H 2.751656 4.143999 6.479122 6.199310 7.343150 43 H 3.081658 4.108571 6.086775 6.124483 7.397207 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923006 13.244610 13.629712 12.757682 11.381162 33 H 11.050494 12.173454 12.159528 11.018937 9.769872 34 H 6.968420 8.247950 8.695400 7.980268 6.649384 35 H 8.122291 8.979075 8.848457 7.833123 6.839055 36 H 6.261113 7.325511 7.309315 6.224355 4.934105 37 H 2.912921 4.246634 5.282462 5.310200 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601364 9.716033 9.741260 8.657726 7.390701 43 H 8.486328 9.700903 9.954369 9.051998 7.739467 31 32 33 34 35 31 C 0.000000 32 H 15.043808 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092863 5.545554 6.112531 0.000000 35 H 9.976268 7.940919 7.014232 4.185935 0.000000 36 H 8.628582 6.877400 4.862714 3.975741 5.102267 37 H 6.624867 9.745707 9.765941 4.961057 7.463626 38 H 4.587226 11.773290 11.260074 6.861068 8.498193 39 H 2.673160 14.057189 13.151608 9.032932 9.902265 40 H 2.673733 13.235340 11.204412 8.595541 7.993012 41 H 4.601417 10.754058 8.888947 6.245463 6.144825 42 H 11.049351 5.193824 2.567973 4.796047 6.230221 43 H 11.315212 4.804195 3.524023 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610013 2.252483 0.000000 39 H 8.324503 4.699809 2.461204 0.000000 40 H 6.547596 6.332081 4.958371 4.300149 0.000000 41 H 4.131953 4.784578 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828678 10.682517 8.926434 43 H 3.233013 6.967308 8.513353 10.567582 9.494019 41 42 43 41 H 0.000000 42 H 6.576255 0.000000 43 H 7.116800 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266051 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3962233150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000595 -0.000000258 -0.000000717 2 9 -0.000000387 0.000000165 0.000000417 3 9 -0.000000869 0.000001388 0.000000555 4 8 0.000000279 0.000000799 -0.000000666 5 1 0.000000274 0.000001259 -0.000000831 6 7 -0.000000500 0.000002795 -0.000000410 7 7 0.000000061 0.000002109 -0.000000570 8 7 -0.000000285 0.000001909 -0.000000622 9 7 0.000000157 -0.000000522 0.000000012 10 7 0.000000352 -0.000003449 0.000000780 11 6 -0.000000227 0.000002418 -0.000000676 12 6 -0.000000554 0.000002357 0.000000053 13 6 -0.000000040 0.000001448 -0.000000474 14 6 0.000000069 0.000001061 -0.000000402 15 6 -0.000000325 0.000000725 0.000000028 16 6 -0.000000188 0.000000419 0.000000123 17 6 -0.000000511 0.000000496 0.000000438 18 6 -0.000000757 0.000000392 0.000000880 19 6 -0.000000838 0.000000564 0.000000930 20 6 -0.000000677 0.000001157 0.000000459 21 6 -0.000000078 0.000000399 0.000000057 22 6 0.000000188 -0.000000132 -0.000000188 23 6 0.000000683 -0.000000940 -0.000000508 24 6 0.000000474 -0.000001059 -0.000000315 25 6 0.000000424 -0.000001541 0.000000007 26 6 0.000000629 -0.000002043 -0.000000058 27 6 0.000000694 -0.000002501 -0.000000019 28 6 0.000000390 -0.000002524 0.000000400 29 6 0.000000100 -0.000002088 0.000000655 30 6 0.000000152 -0.000001435 0.000000483 31 6 0.000000352 -0.000003007 0.000000711 32 1 -0.000000109 0.000002651 -0.000000875 33 1 -0.000000743 0.000002418 -0.000000012 34 1 0.000000074 0.000000359 -0.000000233 35 1 -0.000000955 0.000000130 0.000001189 36 1 -0.000000207 0.000000473 0.000000087 37 1 0.000000946 -0.000001237 -0.000000781 38 1 0.000000936 -0.000001998 -0.000000521 39 1 0.000000904 -0.000002868 -0.000000155 40 1 -0.000000136 -0.000002070 0.000000957 41 1 -0.000000109 -0.000001206 0.000000603 42 1 -0.000000325 0.000001474 -0.000000104 43 1 0.000000089 0.000001514 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003449 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000038 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 98 DE= 4.55D-13 DEPred=-4.70D-12 R=-9.67D-02 Trust test=-9.67D-02 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00236 0.00277 0.00938 0.01061 Eigenvalues --- 0.01318 0.01569 0.01589 0.01670 0.01807 Eigenvalues --- 0.01875 0.01904 0.01971 0.02043 0.02093 Eigenvalues --- 0.02117 0.02146 0.02153 0.02186 0.02203 Eigenvalues --- 0.02212 0.02229 0.02254 0.02340 0.02447 Eigenvalues --- 0.02499 0.02518 0.02580 0.02603 0.02718 Eigenvalues --- 0.03066 0.03333 0.03581 0.04858 0.05322 Eigenvalues --- 0.05870 0.06353 0.06663 0.07160 0.07490 Eigenvalues --- 0.08426 0.08761 0.09201 0.10415 0.12364 Eigenvalues --- 0.13149 0.15293 0.15723 0.15829 0.15995 Eigenvalues --- 0.16000 0.16006 0.16018 0.16062 0.16340 Eigenvalues --- 0.16353 0.16922 0.17847 0.20702 0.21281 Eigenvalues --- 0.22011 0.22337 0.22835 0.23001 0.23853 Eigenvalues --- 0.23958 0.24383 0.24502 0.24776 0.24975 Eigenvalues --- 0.25642 0.25834 0.26160 0.28347 0.28953 Eigenvalues --- 0.29951 0.29971 0.30713 0.32321 0.32879 Eigenvalues --- 0.33135 0.33479 0.34372 0.34932 0.34958 Eigenvalues --- 0.35072 0.35263 0.35285 0.35391 0.35423 Eigenvalues --- 0.35439 0.35552 0.35652 0.35743 0.36000 Eigenvalues --- 0.36221 0.36766 0.38355 0.40026 0.42250 Eigenvalues --- 0.42513 0.44189 0.45606 0.45841 0.46343 Eigenvalues --- 0.46625 0.47796 0.48627 0.49205 0.49962 Eigenvalues --- 0.51156 0.51418 0.52558 0.53379 0.54278 Eigenvalues --- 0.55962 0.56562 0.57101 0.58863 0.61748 Eigenvalues --- 0.65070 0.67788 1.30066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.18199156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01600113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 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2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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=-9.168922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602462 5.320591 7.275782 2 9 0 -1.119155 7.952015 3.828765 3 9 0 3.884845 9.618828 3.853070 4 8 0 3.103389 5.632193 4.900495 5 1 0 3.261727 5.388478 3.966751 6 7 0 5.284403 7.423982 0.958202 7 7 0 4.383123 6.024199 2.473723 8 7 0 4.961333 7.076821 3.091404 9 7 0 2.044148 7.546163 8.476810 10 7 0 -0.357391 9.391252 15.466304 11 6 0 4.599658 6.279301 1.195790 12 6 0 5.489936 7.900243 2.173466 13 6 0 4.931841 7.178751 4.542071 14 6 0 3.527083 6.935602 5.058857 15 6 0 2.413284 8.014041 4.917150 16 6 0 1.054571 7.524842 4.576883 17 6 0 0.110743 8.382433 4.145502 18 6 0 0.345723 9.813690 4.261763 19 6 0 1.634868 10.188159 4.203221 20 6 0 2.660055 9.353691 4.354593 21 6 0 3.056696 7.588233 6.290871 22 6 0 2.273405 6.928344 7.355947 23 6 0 0.972412 5.537712 8.855432 24 6 0 1.307083 6.770675 9.344715 25 6 0 0.949168 7.317502 10.667132 26 6 0 0.335713 6.520334 11.642470 27 6 0 -0.004018 7.049153 12.877408 28 6 0 0.273143 8.393225 13.154196 29 6 0 0.890799 9.198521 12.191462 30 6 0 1.224917 8.659414 10.958130 31 6 0 -0.076131 8.946287 14.435044 32 1 0 4.251011 5.616846 0.416948 33 1 0 5.997862 8.817166 2.434972 34 1 0 0.823172 6.473123 4.691287 35 1 0 -0.477199 10.450422 4.580948 36 1 0 3.682808 8.380621 6.688898 37 1 0 0.394881 4.755528 9.325780 38 1 0 0.127361 5.474667 11.443541 39 1 0 -0.477894 6.429120 13.629909 40 1 0 1.103716 10.238260 12.413258 41 1 0 1.703091 9.273193 10.204140 42 1 0 5.311338 8.158878 4.820309 43 1 0 5.575023 6.403499 4.967599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119914 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826988 4.935591 4.195359 0.000000 5 H 3.702358 5.077685 4.277506 0.977930 0.000000 6 N 7.608729 7.037365 3.893119 4.848609 4.157627 7 N 5.593471 5.985623 3.882298 2.771392 1.972512 8 N 5.645828 6.187245 2.863697 2.968454 2.550567 9 N 2.567242 5.636978 5.391018 4.192291 5.145750 10 N 9.353928 11.750915 12.365903 11.736432 12.702753 11 C 6.846065 6.514242 4.327185 4.047519 3.203412 12 C 6.913804 6.813426 2.889796 4.275084 3.806540 13 C 4.691556 6.141766 2.743155 2.421476 2.515025 14 C 3.350699 4.912611 2.963379 1.379663 1.912251 15 C 3.670865 3.696830 2.423448 2.479864 2.918338 16 C 3.527459 2.338213 3.594319 2.807936 3.131748 17 C 4.625879 1.340981 3.982215 4.133977 4.350220 18 C 5.554426 2.408150 3.567967 5.049517 5.307788 19 C 5.756292 3.567239 2.347156 4.837311 5.073413 20 C 5.090948 4.064925 1.349790 3.787361 4.029310 21 C 2.868283 4.861279 3.279027 2.400295 3.206633 22 C 1.743979 4.999838 4.701658 2.897953 3.851574 23 C 1.714467 5.955744 7.082471 4.493497 5.400226 24 C 2.543713 6.140675 6.701864 4.926859 5.886731 25 C 3.989449 7.172436 7.768252 6.382401 7.346031 26 C 4.702340 8.075910 9.103392 7.341870 8.292124 27 C 6.078398 9.161693 10.157025 8.677263 9.634456 28 C 6.764904 9.439111 10.052732 9.151894 10.117771 29 C 6.301486 8.690707 8.869597 8.412637 9.369291 30 C 4.984974 7.538098 7.647062 7.027636 7.982919 31 C 8.198682 10.703720 11.319002 10.583014 11.549219 32 H 7.358409 6.777329 5.287426 4.628117 3.692145 33 H 7.414784 7.303635 2.668053 4.959923 4.646362 34 H 2.935172 2.589151 4.468994 2.439328 2.765493 35 H 6.156483 2.686991 4.499865 6.011494 6.322980 36 H 3.746473 5.605614 3.100951 3.329861 4.066979 37 H 2.445412 6.536589 8.110615 5.261910 6.110534 38 H 4.423786 8.104065 9.429104 7.189785 8.107655 39 H 6.777290 9.939459 11.171137 9.469074 10.413661 40 H 7.129227 9.157597 9.021928 9.036380 9.976015 41 H 4.920211 7.096195 6.724255 6.583796 7.511683 42 H 5.276456 6.509777 2.258735 3.356428 3.550294 43 H 4.720343 6.964687 3.799634 2.590056 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619988 6.142707 0.000000 10 N 15.690285 14.234349 13.666879 7.617399 0.000000 11 C 1.354850 1.321013 2.088109 7.819772 15.424142 12 C 1.321338 2.198801 1.341661 7.192425 14.598421 13 C 3.609509 2.431490 1.454543 4.894480 12.337342 14 C 4.487991 2.871651 2.438829 3.775485 11.376920 15 C 4.925928 3.716191 3.271740 3.609204 10.993544 16 C 5.567450 4.213605 4.203588 4.023575 11.138071 17 C 6.151770 5.158425 5.132637 4.816392 11.375299 18 C 6.404279 5.818757 5.492181 5.078677 11.234526 19 C 5.611590 5.280401 4.688489 5.040954 11.465653 20 C 4.706002 4.194300 3.475005 4.543036 11.514188 21 C 5.781610 4.333155 3.758427 2.409430 9.954669 22 C 7.088224 5.394860 5.043147 1.300228 8.874959 23 C 9.193341 7.252298 7.176654 2.307780 7.766710 24 C 9.304810 7.565037 7.249218 1.377644 6.863800 25 C 10.633388 8.977563 8.575958 2.459426 5.388839 26 C 11.809306 10.034620 9.737904 3.740652 4.831591 27 C 13.045128 11.337292 10.973666 4.879268 3.508944 28 C 13.220984 11.686605 11.179080 5.072663 2.596050 29 C 12.191755 10.803107 10.192248 4.226007 3.509945 30 C 10.862978 9.428881 8.851598 2.840319 4.833521 31 C 14.583484 13.095677 12.551857 6.477382 1.157842 32 H 2.150952 2.100884 3.128706 8.576357 16.185383 33 H 2.151938 3.226383 2.129342 7.331515 14.509805 34 H 5.894289 4.218101 4.477549 4.119756 11.225427 35 H 7.448469 6.903230 6.570963 5.474454 10.937420 36 H 6.026703 4.879639 4.034413 2.564791 9.715320 37 H 10.052086 8.029090 8.068973 3.350892 7.730582 38 H 11.846402 9.943397 9.782248 4.094711 5.635357 39 H 13.955859 12.175958 11.877071 5.844905 3.487276 40 H 12.514657 11.283049 10.572269 4.860804 3.489032 41 H 10.086266 8.803288 8.125959 2.466297 5.652424 42 H 3.931497 3.305284 2.069412 4.941655 12.123962 43 H 4.147422 2.789966 2.085686 5.107576 12.423487 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062565 3.620609 1.516422 0.000000 15 C 4.651674 4.123899 2.679837 1.556811 0.000000 16 C 5.054780 5.058636 3.892841 2.587048 1.483644 17 C 5.768390 5.749535 4.984887 3.820853 2.456186 18 C 6.323611 5.872410 5.296599 4.363462 2.818347 19 C 5.754458 4.920977 4.476761 3.858979 2.417108 20 C 4.815804 3.857208 3.150639 2.663622 1.473780 21 C 5.482142 4.792811 2.596564 1.471410 1.575564 22 C 6.616664 6.176470 3.879161 2.616942 2.673207 23 C 8.507466 8.404656 6.080721 4.784811 4.870152 24 C 8.802697 8.378484 6.030819 4.829511 4.730007 25 C 10.203444 9.648862 7.307346 6.184193 5.974203 26 C 11.285940 10.868864 8.483724 7.328113 7.195651 27 C 12.579614 12.061603 9.688000 8.579703 8.374966 28 C 12.891504 12.166938 9.866464 8.845750 8.518973 29 C 11.965880 11.099452 8.883844 7.933779 7.525727 30 C 10.599863 9.794746 7.556418 6.562996 6.190489 31 C 14.291734 13.506354 11.228307 10.243968 9.882134 32 H 1.080276 3.135951 4.463151 4.879601 5.419927 33 H 3.151397 1.080335 2.874138 4.065686 4.433443 34 H 5.149554 5.491336 4.171491 2.767693 2.225735 35 H 7.391348 6.921422 6.321634 5.349451 3.795244 36 H 5.952344 4.887291 2.759247 2.183888 2.210241 37 H 9.278942 9.327615 7.024235 5.724512 5.841906 38 H 11.210052 10.980661 8.580048 7.379473 7.366658 39 H 13.431727 13.001127 10.602641 9.474138 9.315743 40 H 12.398651 11.382381 9.272040 8.418282 7.928036 41 H 9.924911 8.984259 6.846206 5.938452 5.481067 42 H 4.144446 2.665440 1.087237 2.176437 2.903287 43 H 3.897859 3.170909 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751294 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330510 0.000000 21 C 2.636339 3.729880 4.052076 3.624844 2.650159 22 C 3.092663 4.135026 4.649211 4.579716 3.878136 23 C 4.718201 5.569412 6.307022 6.611245 6.137376 24 C 4.833710 5.573222 6.001713 6.182361 5.779604 25 C 6.094690 6.660983 6.901005 7.105843 6.849917 26 C 7.172748 7.728037 8.082149 8.395425 8.157428 27 C 8.381266 8.833855 9.055072 9.369142 9.222069 28 C 8.656502 9.010164 9.005462 9.230169 9.168034 29 C 7.798067 8.124775 7.972182 8.083626 8.035600 30 C 6.483563 6.908690 6.851764 6.937860 6.793257 31 C 10.024088 10.306674 10.218904 10.447964 10.453142 32 H 5.582359 6.220322 6.902708 6.486676 5.656872 33 H 5.540217 6.145981 6.023032 4.903269 3.887642 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385033 4.368159 3.693216 2.727980 37 H 5.536814 6.330122 7.157631 7.569124 7.140505 38 H 7.225921 7.856001 8.393613 8.769938 8.468445 39 H 9.246965 9.701335 9.994790 10.366127 10.219165 40 H 8.292999 8.531464 8.197664 8.227353 8.255104 41 H 5.928182 6.327410 6.119350 6.070654 5.927855 42 H 4.310606 5.248955 5.263812 4.244433 2.945127 43 H 4.673816 5.869445 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022998 2.507172 1.401102 27 C 7.282928 5.973924 4.406150 3.778420 2.421960 28 C 7.449926 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517926 4.953513 3.764532 2.421822 30 C 5.127002 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621926 5.705963 4.230997 32 H 6.309970 7.333530 9.053368 9.471169 10.902324 33 H 5.002868 6.454086 8.788189 8.598609 9.772756 34 H 2.964923 3.067705 4.270523 4.687974 6.036521 35 H 4.858434 5.260368 6.671379 6.278349 6.992235 36 H 1.085505 2.130840 4.485783 3.910160 4.942606 37 H 4.931546 3.482846 1.080083 2.212078 2.944515 38 H 6.292708 4.840155 2.723306 2.734311 2.161994 39 H 8.227901 6.868877 5.068889 4.654643 3.406432 40 H 6.951288 6.156306 5.896653 4.634809 3.406416 41 H 4.470460 3.733065 4.038159 2.675449 2.146506 42 H 2.751654 4.143998 6.479121 6.199308 7.343146 43 H 3.081658 4.108571 6.086778 6.124482 7.397204 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923011 13.244615 13.629717 12.757688 11.381168 33 H 11.050492 12.173450 12.159518 11.018921 9.769857 34 H 6.968414 8.247947 8.695410 7.980288 6.649405 35 H 8.122284 8.979074 8.848482 7.833173 6.839105 36 H 6.261117 7.325513 7.309312 6.224346 4.934095 37 H 2.912919 4.246633 5.282464 5.310203 4.312059 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407643 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601370 9.716036 9.741253 8.657709 7.390685 43 H 8.486338 9.700910 9.954362 9.051978 7.739447 31 32 33 34 35 31 C 0.000000 32 H 15.043814 0.000000 33 H 13.450345 4.167249 0.000000 34 H 10.092873 5.545562 6.112521 0.000000 35 H 9.976296 7.940927 7.014212 4.185934 0.000000 36 H 8.628579 6.877403 4.862709 3.975741 5.102273 37 H 6.624869 9.745711 9.765937 4.961057 7.463629 38 H 4.587226 11.773294 11.260080 6.861050 8.498165 39 H 2.673160 14.057193 13.151608 9.032922 9.902250 40 H 2.673733 13.235346 11.204391 8.595569 7.993084 41 H 4.601418 10.754064 8.888925 6.245494 6.144902 42 H 11.049343 5.193824 2.567973 4.796045 6.230219 43 H 11.315204 4.804191 3.524028 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610023 2.252474 0.000000 39 H 8.324508 4.699806 2.461203 0.000000 40 H 6.547582 6.332086 4.958370 4.300148 0.000000 41 H 4.131935 4.784582 4.295095 4.957958 2.484111 42 H 2.488556 7.486896 8.828693 10.682525 8.926410 43 H 3.233012 6.967311 8.513377 10.567596 9.493989 41 42 43 41 H 0.000000 42 H 6.576229 0.000000 43 H 7.116766 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266046 0.0637124 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3958095609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000017 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1987. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2288 1538. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3263 345. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000821 -0.000000063 -0.000000825 2 9 -0.000000536 0.000000136 0.000000347 3 9 -0.000000877 0.000001446 0.000000561 4 8 0.000000194 0.000000778 -0.000000114 5 1 0.000000341 0.000001205 -0.000001239 6 7 -0.000000686 0.000002430 -0.000000193 7 7 -0.000000338 0.000002024 -0.000000678 8 7 -0.000000321 0.000001574 -0.000000471 9 7 0.000000127 -0.000000552 -0.000000011 10 7 0.000000366 -0.000003477 0.000000717 11 6 0.000000057 0.000002650 -0.000000831 12 6 -0.000000394 0.000002709 -0.000000228 13 6 -0.000000058 0.000001378 -0.000000066 14 6 0.000000157 0.000001470 -0.000000499 15 6 -0.000000628 0.000000356 -0.000000058 16 6 -0.000000135 0.000000364 0.000000122 17 6 -0.000000212 0.000000866 0.000000527 18 6 -0.000001007 0.000000004 0.000000939 19 6 -0.000001194 0.000000749 0.000000931 20 6 -0.000000198 0.000001092 0.000000457 21 6 -0.000000071 0.000000249 0.000000194 22 6 0.000000199 -0.000000170 -0.000000478 23 6 0.000000578 -0.000000954 -0.000000348 24 6 0.000000485 -0.000001016 -0.000000186 25 6 0.000000391 -0.000001602 0.000000108 26 6 0.000000707 -0.000001951 -0.000000084 27 6 0.000000778 -0.000002716 -0.000000214 28 6 0.000000394 -0.000002413 0.000000465 29 6 0.000000091 -0.000002111 0.000000529 30 6 0.000000118 -0.000001436 0.000000451 31 6 0.000000333 -0.000002954 0.000000752 32 1 -0.000000086 0.000002721 -0.000000816 33 1 -0.000000710 0.000002464 -0.000000058 34 1 0.000000097 0.000000479 -0.000000221 35 1 -0.000000866 0.000000202 0.000001173 36 1 -0.000000218 0.000000452 -0.000000015 37 1 0.000000913 -0.000001291 -0.000000795 38 1 0.000000947 -0.000002019 -0.000000488 39 1 0.000000898 -0.000002934 -0.000000092 40 1 -0.000000157 -0.000001981 0.000000944 41 1 -0.000000163 -0.000001163 0.000000655 42 1 -0.000000242 0.000001472 -0.000000161 43 1 0.000000103 0.000001534 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000098 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 99 DE= -1.36D-12 DEPred=-9.17D-12 R= 1.49D-01 Trust test= 1.49D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.00220 0.00321 0.00949 0.01057 Eigenvalues --- 0.01304 0.01585 0.01598 0.01668 0.01807 Eigenvalues --- 0.01873 0.01901 0.01973 0.02037 0.02093 Eigenvalues --- 0.02117 0.02145 0.02152 0.02185 0.02204 Eigenvalues --- 0.02212 0.02229 0.02254 0.02323 0.02444 Eigenvalues --- 0.02503 0.02525 0.02594 0.02603 0.02718 Eigenvalues --- 0.03118 0.03335 0.03586 0.04770 0.05327 Eigenvalues --- 0.05867 0.06334 0.06650 0.07114 0.07478 Eigenvalues --- 0.08433 0.08799 0.09175 0.10402 0.12489 Eigenvalues --- 0.13103 0.15235 0.15728 0.15849 0.15994 Eigenvalues --- 0.15998 0.16006 0.16015 0.16049 0.16292 Eigenvalues --- 0.16335 0.16983 0.17844 0.20772 0.21289 Eigenvalues --- 0.22016 0.22331 0.22819 0.22990 0.23875 Eigenvalues --- 0.23952 0.24354 0.24488 0.24775 0.24975 Eigenvalues --- 0.25587 0.25738 0.26119 0.28348 0.28966 Eigenvalues --- 0.29910 0.30311 0.30948 0.32366 0.32985 Eigenvalues --- 0.33245 0.33599 0.34349 0.34934 0.34966 Eigenvalues --- 0.35063 0.35261 0.35282 0.35387 0.35429 Eigenvalues --- 0.35439 0.35536 0.35648 0.35750 0.35999 Eigenvalues --- 0.36222 0.36867 0.38162 0.40028 0.42241 Eigenvalues --- 0.42512 0.44622 0.45679 0.45827 0.46388 Eigenvalues --- 0.46674 0.47793 0.48718 0.49116 0.50245 Eigenvalues --- 0.51172 0.51376 0.52576 0.53360 0.54212 Eigenvalues --- 0.55951 0.56576 0.57299 0.59051 0.62017 Eigenvalues --- 0.65104 0.67918 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.92298791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89250589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97738 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05669 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88739 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 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0.00001 1.18584 D78 -1.96863 0.00000 0.00000 0.00001 0.00001 -1.96862 D79 -2.74631 0.00000 0.00000 0.00001 0.00001 -2.74630 D80 0.38242 0.00000 0.00000 0.00001 0.00001 0.38243 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00760 D85 -3.01289 0.00000 0.00000 0.00006 0.00006 -3.01282 D86 0.12953 0.00000 0.00000 0.00006 0.00006 0.12959 D87 0.13705 0.00000 0.00000 0.00007 0.00007 0.13711 D88 -3.00372 0.00000 0.00000 0.00007 0.00007 -3.00366 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 0.00001 0.00001 0.01755 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12487 -0.00000 0.00000 0.00001 0.00001 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.352790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320582 7.275785 2 9 0 -1.119144 7.952057 3.828794 3 9 0 3.884876 9.618822 3.853092 4 8 0 3.103384 5.632185 4.900497 5 1 0 3.261703 5.388477 3.966747 6 7 0 5.284384 7.423981 0.958193 7 7 0 4.383079 6.024208 2.473707 8 7 0 4.961322 7.076808 3.091394 9 7 0 2.044159 7.546157 8.476811 10 7 0 -0.357442 9.391266 15.466278 11 6 0 4.599611 6.279317 1.195776 12 6 0 5.489938 7.900226 2.173460 13 6 0 4.931848 7.178724 4.542063 14 6 0 3.527091 6.935592 5.058858 15 6 0 2.413301 8.014039 4.917157 16 6 0 1.054582 7.524856 4.576895 17 6 0 0.110760 8.382461 4.145527 18 6 0 0.345755 9.813713 4.261797 19 6 0 1.634903 10.188171 4.203250 20 6 0 2.660083 9.353692 4.354611 21 6 0 3.056716 7.588221 6.290877 22 6 0 2.273420 6.928335 7.355951 23 6 0 0.972423 5.537705 8.855433 24 6 0 1.307092 6.770670 9.344715 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335778 6.520313 11.642491 27 6 0 -0.003965 7.049135 12.877424 28 6 0 0.273118 8.393230 13.154181 29 6 0 0.890712 9.198545 12.191423 30 6 0 1.224843 8.659434 10.958096 31 6 0 -0.076171 8.946296 14.435023 32 1 0 4.250941 5.616879 0.416929 33 1 0 5.997890 8.817134 2.434970 34 1 0 0.823173 6.473139 4.691295 35 1 0 -0.477157 10.450452 4.580994 36 1 0 3.682834 8.380605 6.688902 37 1 0 0.394885 4.755525 9.325778 38 1 0 0.127492 5.474628 11.443586 39 1 0 -0.477791 6.429088 13.629945 40 1 0 1.103569 10.238300 12.413195 41 1 0 1.702969 9.273228 10.204087 42 1 0 5.311365 8.158843 4.820305 43 1 0 5.575022 6.403458 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949709 5.274364 0.000000 4 O 2.826979 4.935595 4.195361 0.000000 5 H 3.702347 5.077677 4.277509 0.977930 0.000000 6 N 7.608725 7.037357 3.893121 4.848613 4.157633 7 N 5.593459 5.985593 3.882288 2.771391 1.972512 8 N 5.645821 6.187236 2.863697 2.968454 2.550570 9 N 2.567242 5.636959 5.391007 4.192287 5.145744 10 N 9.353926 11.750853 12.365886 11.736429 12.702746 11 C 6.846057 6.514216 4.327179 4.047522 3.203416 12 C 6.913800 6.813427 2.889803 4.275088 3.806546 13 C 4.691549 6.141767 2.743157 2.421474 2.515027 14 C 3.350695 4.912613 2.963378 1.379664 1.912251 15 C 3.670868 3.696829 2.423447 2.479863 2.918329 16 C 3.527467 2.338213 3.594321 2.807937 3.131737 17 C 4.625889 1.340982 3.982217 4.133980 4.350212 18 C 5.554431 2.408149 3.567968 5.049517 5.307779 19 C 5.756297 3.567240 2.347157 4.837313 5.073409 20 C 5.090949 4.064926 1.349790 3.787363 4.029307 21 C 2.868281 4.861279 3.279022 2.400293 3.206630 22 C 1.743978 4.999833 4.701652 2.897948 3.851567 23 C 1.714468 5.955741 7.082465 4.493490 5.400216 24 C 2.543713 6.140658 6.701855 4.926854 5.886723 25 C 3.989449 7.172406 7.768240 6.382396 7.346024 26 C 4.702340 8.075924 9.103383 7.341860 8.292113 27 C 6.078397 9.161692 10.157014 8.677254 9.634446 28 C 6.764902 9.439061 10.052717 9.151889 10.117763 29 C 6.301484 8.690617 8.869578 8.412636 9.369286 30 C 4.984973 7.538010 7.647044 7.027635 7.982914 31 C 8.198680 10.703663 11.318986 10.583010 11.549212 32 H 7.358401 6.777293 5.287416 4.628121 3.692149 33 H 7.414783 7.303648 2.668070 4.959927 4.646369 34 H 2.935183 2.589151 4.468996 2.439330 2.765482 35 H 6.156488 2.686992 4.499864 6.011493 6.322971 36 H 3.746472 5.605610 3.100938 3.329860 4.066978 37 H 2.445412 6.536584 8.110610 5.261903 6.110523 38 H 4.423786 8.104124 9.429098 7.189770 8.107641 39 H 6.777289 9.939484 11.171129 9.469062 10.413649 40 H 7.129225 9.157473 9.021906 9.036382 9.976013 41 H 4.920209 7.096068 6.724232 6.583800 7.511682 42 H 5.276453 6.509785 2.258741 3.356428 3.550296 43 H 4.720334 6.964686 3.799636 2.590049 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619980 6.142707 0.000000 10 N 15.690282 14.234343 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819764 15.424132 12 C 1.321338 2.198802 1.341661 7.192426 14.598427 13 C 3.609509 2.431492 1.454543 4.894487 12.337359 14 C 4.487990 2.871644 2.438827 3.775484 11.376921 15 C 4.925920 3.716168 3.271731 3.609199 10.993531 16 C 5.567441 4.213577 4.203579 4.023564 11.138042 17 C 6.151761 5.158395 5.132628 4.816374 11.375250 18 C 6.404270 5.818728 5.492172 5.078654 11.234471 19 C 5.611582 5.280377 4.688483 5.040938 11.465614 20 C 4.705995 4.194279 3.474999 4.543026 11.514166 21 C 5.781608 4.333146 3.758425 2.409430 9.954669 22 C 7.088220 5.394850 5.043144 1.300228 8.874958 23 C 9.193337 7.252288 7.176650 2.307781 7.766707 24 C 9.304806 7.565027 7.249216 1.377644 6.863799 25 C 10.633384 8.977555 8.575958 2.459426 5.388838 26 C 11.809299 10.034608 9.737895 3.740648 4.831591 27 C 13.045122 11.337281 10.973661 4.879266 3.508945 28 C 13.220981 11.686597 11.179083 5.072662 2.596050 29 C 12.191755 10.803103 10.192260 4.226011 3.509944 30 C 10.862977 9.428877 8.851609 2.840323 4.833520 31 C 14.583482 13.095671 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185367 33 H 2.151938 3.226384 2.129343 7.331522 14.509819 34 H 5.894281 4.218075 4.477541 4.119747 11.225400 35 H 7.448460 6.903201 6.570954 5.474427 10.937350 36 H 6.026700 4.879633 4.034412 2.564796 9.715328 37 H 10.052081 8.029080 8.068968 3.350892 7.730578 38 H 11.846391 9.943379 9.782229 4.094704 5.635358 39 H 13.955851 12.175945 11.877060 5.844901 3.487278 40 H 12.514659 11.283049 10.572288 4.860809 3.489031 41 H 10.086268 8.803289 8.125979 2.466306 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123984 43 H 4.147421 2.789972 2.085687 5.107590 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620609 1.516421 0.000000 15 C 4.651655 4.123897 2.679837 1.556810 0.000000 16 C 5.054757 5.058635 3.892841 2.587049 1.483643 17 C 5.768365 5.749535 4.984888 3.820853 2.456184 18 C 6.323586 5.872410 5.296599 4.363460 2.818344 19 C 5.754437 4.920979 4.476763 3.858978 2.417109 20 C 4.815786 3.857209 3.150641 2.663621 1.473780 21 C 5.482136 4.792811 2.596567 1.471410 1.575566 22 C 6.616657 6.176469 3.879162 2.616941 2.673207 23 C 8.507458 8.404654 6.080720 4.784809 4.870152 24 C 8.802688 8.378483 6.030823 4.829509 4.730003 25 C 10.203435 9.648863 7.307354 6.184192 5.974196 26 C 11.285930 10.868858 8.483716 7.328107 7.195654 27 C 12.579604 12.061599 9.687997 8.579698 8.374966 28 C 12.891495 12.166943 9.866477 8.845750 8.518963 29 C 11.965872 11.099464 8.883871 7.933784 7.525708 30 C 10.599855 9.794757 7.556445 6.563001 6.190469 31 C 14.291725 13.506360 11.228323 10.243969 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419903 33 H 3.151397 1.080335 2.874138 4.065690 4.433451 34 H 5.149534 5.491335 4.171490 2.767695 2.225735 35 H 7.391322 6.921423 6.321634 5.349448 3.795241 36 H 5.952338 4.887290 2.759252 2.183887 2.210240 37 H 9.278934 9.327613 7.024234 5.724510 5.841905 38 H 11.210040 10.980646 8.580024 7.379461 7.366669 39 H 13.431717 13.001119 10.602630 9.474131 9.315748 40 H 12.398644 11.382399 9.272079 8.418291 7.928009 41 H 9.924904 8.984278 6.846249 5.938463 5.481036 42 H 4.144445 2.665437 1.087237 2.176439 2.903295 43 H 3.897862 3.170906 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751296 2.363670 1.343708 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636340 3.729879 4.052072 3.624842 2.650157 22 C 3.092662 4.135021 4.649202 4.579711 3.878132 23 C 4.718200 5.569409 6.307015 6.611242 6.137374 24 C 4.833701 5.573207 6.001693 6.182348 5.779595 25 C 6.094675 6.660958 6.900975 7.105822 6.849904 26 C 7.172756 7.728046 8.082154 8.395428 8.157428 27 C 8.381266 8.833853 9.055066 9.369137 9.222065 28 C 8.656477 9.010124 9.005417 9.230137 9.168017 29 C 7.798021 8.124701 7.972100 8.083569 8.035569 30 C 6.483516 6.908617 6.851683 6.937804 6.793226 31 C 10.024061 10.306629 10.218853 10.447928 10.453123 32 H 5.582329 6.220288 6.902673 6.486647 5.656848 33 H 5.540227 6.145993 6.023046 4.903285 3.887655 34 H 1.082934 2.109717 3.401739 3.833870 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331127 36 H 3.478590 4.385028 4.368149 3.693207 2.727972 37 H 5.536812 6.330118 7.157624 7.569120 7.140502 38 H 7.225952 7.856045 8.393651 8.769963 8.468455 39 H 9.246978 9.701353 9.994804 10.366135 10.219168 40 H 8.292936 8.531363 8.197551 8.227273 8.255062 41 H 5.928111 6.327302 6.119229 6.070568 5.927809 42 H 4.310613 5.248963 5.263820 4.244443 2.945136 43 H 4.673815 5.869444 6.282769 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282924 5.973922 4.406150 3.778419 2.421960 28 C 7.449926 6.306076 5.207905 4.267767 2.792789 29 C 6.488541 5.517928 4.953509 3.764531 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309962 7.333521 9.053359 9.471158 10.902312 33 H 5.002874 6.454090 8.788192 8.598614 9.772764 34 H 2.964926 3.067705 4.270523 4.687966 6.036507 35 H 4.858428 5.260358 6.671371 6.278326 6.992198 36 H 1.085505 2.130842 4.485785 3.910164 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951294 6.156309 5.896648 4.634809 3.406415 41 H 4.470469 3.733071 4.038154 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199315 7.343158 43 H 3.081663 4.108576 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923000 13.244603 13.629703 12.757672 11.381152 33 H 11.050490 12.173451 12.159530 11.018943 9.769878 34 H 6.968422 8.247948 8.695387 7.980246 6.649363 35 H 8.122290 8.979065 8.848424 7.833069 6.839004 36 H 6.261111 7.325511 7.309320 6.224364 4.934114 37 H 2.912925 4.246636 5.282461 5.310197 4.312052 38 H 1.084622 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601364 9.716036 9.741271 8.657745 7.390719 43 H 8.486330 9.700911 9.954389 9.052029 7.739496 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450359 4.167248 0.000000 34 H 10.092848 5.545536 6.112528 0.000000 35 H 9.976230 7.940892 7.014226 4.185934 0.000000 36 H 8.628587 6.877396 4.862713 3.975741 5.102260 37 H 6.624866 9.745702 9.765939 4.961055 7.463620 38 H 4.587227 11.773285 11.260066 6.861082 8.498211 39 H 2.673161 14.057183 13.151603 9.032936 9.902267 40 H 2.673733 13.235328 11.204422 8.595511 7.992940 41 H 4.601417 10.754047 8.888956 6.245432 6.144753 42 H 11.049364 5.193823 2.567972 4.796051 6.230227 43 H 11.315235 4.804196 3.524024 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610006 2.252492 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547608 6.332077 4.958371 4.300149 0.000000 41 H 4.131969 4.784574 4.295095 4.957958 2.484110 42 H 2.488563 7.486898 8.828670 10.682516 8.926460 43 H 3.233024 6.967311 8.513343 10.567583 9.494058 41 42 43 41 H 0.000000 42 H 6.576282 0.000000 43 H 7.116840 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972906695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000022 0.000024 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2270 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2237 2146. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000000300 -0.000000520 2 9 -0.000000193 0.000000306 0.000000474 3 9 -0.000000623 0.000001452 0.000000382 4 8 0.000000332 0.000001029 -0.000000990 5 1 0.000000240 0.000001301 -0.000000682 6 7 -0.000000623 0.000002820 -0.000000153 7 7 0.000000204 0.000001886 -0.000000871 8 7 -0.000000124 0.000002270 -0.000000217 9 7 0.000000224 -0.000000498 -0.000000014 10 7 0.000000330 -0.000003412 0.000000967 11 6 -0.000000313 0.000002485 -0.000000854 12 6 -0.000000383 0.000002280 -0.000000485 13 6 -0.000000113 0.000001614 -0.000000601 14 6 -0.000000199 0.000000369 -0.000000093 15 6 -0.000000098 0.000000982 0.000000468 16 6 -0.000000118 0.000000515 0.000000022 17 6 -0.000000696 -0.000000166 0.000000450 18 6 -0.000000718 0.000001107 0.000000849 19 6 -0.000000863 0.000000384 0.000001027 20 6 -0.000000957 0.000000939 0.000000530 21 6 -0.000000072 0.000000720 -0.000000566 22 6 0.000000160 -0.000000100 -0.000000169 23 6 0.000000618 -0.000001030 -0.000000634 24 6 0.000000406 -0.000001026 -0.000000154 25 6 0.000000413 -0.000001619 -0.000000053 26 6 0.000000669 -0.000002079 -0.000000126 27 6 0.000000641 -0.000002644 0.000000011 28 6 0.000000344 -0.000002395 0.000000622 29 6 0.000000135 -0.000002014 0.000000523 30 6 0.000000138 -0.000001426 0.000000510 31 6 0.000000388 -0.000003107 0.000000428 32 1 -0.000000146 0.000002567 -0.000000786 33 1 -0.000000683 0.000002363 0.000000137 34 1 0.000000045 0.000000376 -0.000000243 35 1 -0.000000988 -0.000000026 0.000001128 36 1 -0.000000226 0.000000369 0.000000245 37 1 0.000000978 -0.000001196 -0.000000728 38 1 0.000000959 -0.000001938 -0.000000502 39 1 0.000000931 -0.000002822 -0.000000127 40 1 -0.000000153 -0.000002102 0.000000993 41 1 -0.000000109 -0.000001238 0.000000589 42 1 -0.000000422 0.000001490 -0.000000088 43 1 0.000000095 0.000001511 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000079 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 20 100 DE= 1.77D-11 DEPred=-3.35D-11 R=-5.29D-01 Trust test=-5.29D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00242 0.00278 0.00954 0.01055 Eigenvalues --- 0.01316 0.01585 0.01590 0.01667 0.01807 Eigenvalues --- 0.01875 0.01902 0.01974 0.02042 0.02093 Eigenvalues --- 0.02117 0.02146 0.02152 0.02185 0.02204 Eigenvalues --- 0.02211 0.02229 0.02256 0.02339 0.02443 Eigenvalues --- 0.02502 0.02522 0.02590 0.02604 0.02722 Eigenvalues --- 0.03100 0.03337 0.03596 0.04813 0.05290 Eigenvalues --- 0.05868 0.06332 0.06655 0.07144 0.07466 Eigenvalues --- 0.08436 0.08806 0.09192 0.10368 0.12376 Eigenvalues --- 0.13149 0.15214 0.15726 0.15832 0.15996 Eigenvalues --- 0.16002 0.16006 0.16018 0.16066 0.16329 Eigenvalues --- 0.16346 0.16870 0.17850 0.20714 0.21250 Eigenvalues --- 0.22012 0.22339 0.22828 0.22974 0.23865 Eigenvalues --- 0.23947 0.24359 0.24527 0.24780 0.24979 Eigenvalues --- 0.25638 0.25833 0.26165 0.28220 0.28864 Eigenvalues --- 0.29914 0.30082 0.30866 0.32266 0.32902 Eigenvalues --- 0.33113 0.33512 0.34366 0.34931 0.34960 Eigenvalues --- 0.35068 0.35270 0.35286 0.35395 0.35424 Eigenvalues --- 0.35440 0.35547 0.35647 0.35748 0.35998 Eigenvalues --- 0.36213 0.36883 0.38090 0.40100 0.42234 Eigenvalues --- 0.42511 0.44250 0.45580 0.45816 0.46420 Eigenvalues --- 0.46640 0.47808 0.48658 0.49392 0.49832 Eigenvalues --- 0.51096 0.51393 0.52588 0.53500 0.54223 Eigenvalues --- 0.55978 0.56462 0.56954 0.58854 0.62149 Eigenvalues --- 0.64978 0.68113 1.30003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.01354059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05012584D-03 Quartic linear search produced a step of -0.73000. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45708 0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97738 R26 2.54403 -0.00000 -0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 -0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 -0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 0.00000 1.87058 A3 1.79452 0.00000 -0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 -0.00000 0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 -0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 0.00000 2.21640 A14 2.14186 -0.00000 -0.00000 0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 -0.00000 0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 -0.00000 0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 -0.00000 0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 -0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 -0.00000 -0.00000 0.00000 -0.00000 2.03494 A27 2.14674 -0.00000 0.00000 -0.00000 0.00000 2.14674 A28 1.94499 0.00000 -0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07697 A30 2.10608 0.00000 0.00000 0.00000 0.00001 2.10609 A31 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08481 0.00000 -0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 0.00000 0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13377 0.00000 -0.00000 0.00000 -0.00000 2.13377 A43 2.07660 -0.00000 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2.10668 A62 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A64 2.08753 -0.00000 0.00000 0.00000 0.00000 2.08754 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 -0.00000 -0.00000 0.00000 -0.00000 2.09115 A69 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 -0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 -0.00000 0.00000 2.10575 A74 2.07727 -0.00000 -0.00000 0.00000 -0.00000 2.07727 A75 2.10016 0.00000 0.00000 -0.00000 0.00000 2.10016 A76 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 0.00000 0.00000 -0.00000 0.00000 0.00971 D2 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13910 D3 -0.01098 -0.00000 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0.00000 0.00000 -0.04246 D40 -2.56168 0.00000 0.00001 0.00000 0.00001 -2.56167 D41 2.45404 0.00000 0.00000 0.00000 0.00001 2.45405 D42 -0.06517 0.00000 0.00001 0.00000 0.00001 -0.06516 D43 0.07369 0.00000 0.00000 0.00000 0.00000 0.07370 D44 2.66505 -0.00000 -0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 -0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19963 -0.00000 -0.00001 -0.00000 -0.00001 0.19962 D47 -2.88224 0.00000 0.00000 -0.00000 0.00000 -2.88224 D48 0.27400 0.00000 0.00000 -0.00000 0.00000 0.27401 D49 -0.29368 -0.00000 -0.00000 -0.00000 -0.00000 -0.29369 D50 2.86256 -0.00000 -0.00000 -0.00000 -0.00000 2.86256 D51 2.28231 0.00000 0.00000 -0.00000 0.00000 2.28231 D52 -0.84463 0.00000 0.00000 -0.00000 0.00000 -0.84463 D53 0.08565 -0.00000 -0.00000 0.00000 0.00000 0.08565 D54 3.07840 -0.00000 -0.00000 0.00000 -0.00000 3.07840 D55 -2.46150 0.00000 0.00001 0.00001 0.00001 -2.46149 D56 0.53125 0.00000 0.00000 0.00000 0.00000 0.53125 D57 1.25642 0.00000 0.00000 0.00000 0.00001 1.25642 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2.99684 -0.00000 -0.00001 0.00001 -0.00001 2.99683 D77 1.18584 0.00000 -0.00001 0.00001 -0.00000 1.18584 D78 -1.96862 -0.00000 -0.00001 0.00000 -0.00000 -1.96862 D79 -2.74630 -0.00000 -0.00001 0.00001 0.00000 -2.74630 D80 0.38243 -0.00000 -0.00001 0.00001 0.00000 0.38243 D81 0.01056 0.00000 -0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13903 D83 -3.12599 -0.00000 -0.00001 -0.00000 -0.00001 -3.12600 D84 0.00760 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 -3.01282 -0.00000 -0.00005 -0.00001 -0.00006 -3.01288 D86 0.12959 -0.00000 -0.00005 -0.00001 -0.00006 0.12954 D87 0.13711 -0.00000 -0.00005 -0.00001 -0.00006 0.13705 D88 -3.00366 -0.00000 -0.00005 -0.00001 -0.00006 -3.00372 D89 -3.13346 -0.00000 -0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 -0.00001 -0.00000 -0.00001 0.01755 D91 0.00732 0.00000 -0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 -0.00000 -0.00000 -0.00001 -3.12487 D93 3.13498 0.00000 0.00000 -0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000036 0.000004 NO Predicted change in Energy=-7.715982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602483 5.320584 7.275788 2 9 0 -1.119155 7.952028 3.828784 3 9 0 3.884849 9.618825 3.853065 4 8 0 3.103388 5.632192 4.900496 5 1 0 3.261716 5.388481 3.966748 6 7 0 5.284402 7.423976 0.958198 7 7 0 4.383100 6.024206 2.473717 8 7 0 4.961329 7.076817 3.091399 9 7 0 2.044151 7.546164 8.476810 10 7 0 -0.357418 9.391257 15.466292 11 6 0 4.599638 6.279307 1.195784 12 6 0 5.489945 7.900231 2.173462 13 6 0 4.931843 7.178745 4.542067 14 6 0 3.527085 6.935601 5.058857 15 6 0 2.413289 8.014042 4.917153 16 6 0 1.054573 7.524847 4.576890 17 6 0 0.110745 8.382442 4.145516 18 6 0 0.345729 9.813698 4.261779 19 6 0 1.634875 10.188162 4.203231 20 6 0 2.660062 9.353692 4.354595 21 6 0 3.056704 7.588232 6.290872 22 6 0 2.273413 6.928343 7.355949 23 6 0 0.972430 5.537705 8.855437 24 6 0 1.307091 6.770673 9.344716 25 6 0 0.949170 7.317501 10.667131 26 6 0 0.335725 6.520330 11.642472 27 6 0 -0.004012 7.049149 12.877408 28 6 0 0.273131 8.393227 13.154189 29 6 0 0.890776 9.198527 12.191452 30 6 0 1.224902 8.659418 10.958122 31 6 0 -0.076152 8.946291 14.435034 32 1 0 4.250978 5.616860 0.416941 33 1 0 5.997888 8.817145 2.434969 34 1 0 0.823172 6.473129 4.691294 35 1 0 -0.477188 10.450432 4.580971 36 1 0 3.682817 8.380619 6.688898 37 1 0 0.394904 4.755519 9.325786 38 1 0 0.127388 5.474659 11.443548 39 1 0 -0.477880 6.429114 13.629912 40 1 0 1.103678 10.238269 12.413242 41 1 0 1.703068 9.273200 10.204129 42 1 0 5.311345 8.158871 4.820303 43 1 0 5.575023 6.403491 4.967592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826982 4.935594 4.195359 0.000000 5 H 3.702351 5.077681 4.277503 0.977930 0.000000 6 N 7.608727 7.037376 3.893119 4.848611 4.157629 7 N 5.593460 5.985609 3.882286 2.771389 1.972509 8 N 5.645822 6.187246 2.863695 2.968453 2.550568 9 N 2.567241 5.636965 5.391021 4.192289 5.145747 10 N 9.353927 11.750882 12.365907 11.736430 12.702750 11 C 6.846059 6.514237 4.327175 4.047519 3.203412 12 C 6.913803 6.813441 2.889803 4.275087 3.806543 13 C 4.691549 6.141768 2.743157 2.421476 2.515027 14 C 3.350695 4.912612 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918333 16 C 3.527468 2.338213 3.594319 2.807937 3.131743 17 C 4.625890 1.340982 3.982214 4.133979 4.350216 18 C 5.554435 2.408150 3.567967 5.049518 5.307784 19 C 5.756298 3.567238 2.347157 4.837310 5.073408 20 C 5.090952 4.064925 1.349790 3.787362 4.029307 21 C 2.868282 4.861278 3.279030 2.400295 3.206631 22 C 1.743978 4.999835 4.701661 2.897950 3.851571 23 C 1.714468 5.955747 7.082475 4.493492 5.400220 24 C 2.543713 6.140666 6.701868 4.926856 5.886726 25 C 3.989449 7.172419 7.768256 6.382398 7.346027 26 C 4.702340 8.075900 9.103396 7.341865 8.292119 27 C 6.078397 9.161677 10.157029 8.677259 9.634451 28 C 6.764903 9.439083 10.052736 9.151891 10.117767 29 C 6.301485 8.690673 8.869601 8.412635 9.369288 30 C 4.984974 7.538068 7.647066 7.027634 7.982916 31 C 8.198681 10.703689 11.319006 10.583012 11.549215 32 H 7.358402 6.777316 5.287412 4.628117 3.692144 33 H 7.414786 7.303660 2.668074 4.959927 4.646366 34 H 2.935182 2.589151 4.468993 2.439329 2.765488 35 H 6.156493 2.686992 4.499865 6.011494 6.322976 36 H 3.746471 5.605612 3.100955 3.329861 4.066979 37 H 2.445412 6.536596 8.110619 5.261904 6.110527 38 H 4.423785 8.104065 9.429108 7.189779 8.107649 39 H 6.777289 9.939448 11.171142 9.469069 10.413656 40 H 7.129227 9.157555 9.021932 9.036379 9.976013 41 H 4.920211 7.096158 6.724258 6.583795 7.511681 42 H 5.276451 6.509779 2.258740 3.356428 3.550295 43 H 4.720332 6.964688 3.799636 2.590055 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619982 6.142708 0.000000 10 N 15.690288 14.234344 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192430 14.598429 13 C 3.609509 2.431492 1.454543 4.894483 12.337349 14 C 4.487993 2.871646 2.438829 3.775485 11.376921 15 C 4.925931 3.716179 3.271739 3.609201 10.993538 16 C 5.567456 4.213591 4.203588 4.023567 11.138055 17 C 6.151779 5.158411 5.132639 4.816381 11.375274 18 C 6.404289 5.818743 5.492182 5.078665 11.234500 19 C 5.611597 5.280387 4.688489 5.040946 11.465637 20 C 4.706005 4.194287 3.475004 4.543034 11.514182 21 C 5.781612 4.333149 3.758427 2.409430 9.954670 22 C 7.088225 5.394852 5.043146 1.300228 8.874959 23 C 9.193340 7.252289 7.176650 2.307780 7.766709 24 C 9.304810 7.565029 7.249217 1.377644 6.863800 25 C 10.633389 8.977557 8.575958 2.459426 5.388839 26 C 11.809306 10.034613 9.737902 3.740651 4.831591 27 C 13.045129 11.337285 10.973666 4.879268 3.508944 28 C 13.220987 11.686599 11.179082 5.072663 2.596050 29 C 12.191759 10.803102 10.192252 4.226008 3.509945 30 C 10.862981 9.428875 8.851601 2.840320 4.833521 31 C 14.583487 13.095671 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128706 8.576350 16.185375 33 H 2.151938 3.226383 2.129342 7.331525 14.509821 34 H 5.894294 4.218088 4.477549 4.119748 11.225411 35 H 7.448480 6.903216 6.570964 5.474439 10.937386 36 H 6.026705 4.879634 4.034413 2.564794 9.715325 37 H 10.052084 8.029080 8.068968 3.350892 7.730581 38 H 11.846401 9.943388 9.782244 4.094710 5.635357 39 H 13.955859 12.175951 11.877069 5.844904 3.487276 40 H 12.514661 11.283045 10.572275 4.860805 3.489032 41 H 10.086270 8.803284 8.125964 2.466298 5.652424 42 H 3.931496 3.305284 2.069411 4.941660 12.123973 43 H 4.147420 2.789974 2.085687 5.107579 12.423498 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620612 1.516421 0.000000 15 C 4.651668 4.123907 2.679837 1.556811 0.000000 16 C 5.054773 5.058646 3.892842 2.587049 1.483644 17 C 5.768384 5.749549 4.984889 3.820853 2.456185 18 C 6.323605 5.872425 5.296600 4.363462 2.818346 19 C 5.754451 4.920991 4.476761 3.858978 2.417107 20 C 4.815796 3.857218 3.150639 2.663622 1.473781 21 C 5.482139 4.792815 2.596564 1.471410 1.575564 22 C 6.616660 6.176472 3.879160 2.616941 2.673207 23 C 8.507461 8.404657 6.080717 4.784809 4.870154 24 C 8.802692 8.378487 6.030819 4.829510 4.730005 25 C 10.203439 9.648866 7.307349 6.184192 5.974200 26 C 11.285935 10.868867 8.483723 7.328112 7.195649 27 C 12.579609 12.061607 9.688001 8.579702 8.374964 28 C 12.891500 12.166945 9.866469 8.845750 8.518968 29 C 11.965877 11.099461 8.883852 7.933780 7.525720 30 C 10.599859 9.794754 7.556426 6.562997 6.190483 31 C 14.291730 13.506362 11.228313 10.243969 9.882128 32 H 1.080276 3.135951 4.463152 4.879598 5.419916 33 H 3.151397 1.080335 2.874138 4.065693 4.433459 34 H 5.149549 5.491345 4.171491 2.767694 2.225735 35 H 7.391342 6.921438 6.321634 5.349450 3.795243 36 H 5.952342 4.887294 2.759248 2.183888 2.210240 37 H 9.278936 9.327615 7.024230 5.724509 5.841909 38 H 11.210047 10.980661 8.580043 7.379470 7.366658 39 H 13.431722 13.001130 10.602640 9.474137 9.315741 40 H 12.398648 11.382392 9.272051 8.418284 7.928027 41 H 9.924908 8.984270 6.846217 5.938454 5.481059 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897863 3.170904 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636338 3.729878 4.052074 3.624842 2.650159 22 C 3.092662 4.135023 4.649207 4.579714 3.878136 23 C 4.718203 5.569415 6.307025 6.611248 6.137380 24 C 4.833705 5.573215 6.001705 6.182357 5.779604 25 C 6.094681 6.660970 6.900991 7.105835 6.849915 26 C 7.172743 7.728029 8.082141 8.395420 8.157428 27 C 8.381258 8.833842 9.055060 9.369135 9.222068 28 C 8.656488 9.010142 9.005441 9.230156 9.168030 29 C 7.798050 8.124747 7.972153 8.083608 8.035594 30 C 6.483547 6.908665 6.851738 6.937844 6.793251 31 C 10.024073 10.306650 10.218879 10.447949 10.453137 32 H 5.582347 6.220309 6.902695 6.486663 5.656859 33 H 5.540236 6.146005 6.023060 4.903297 3.887664 34 H 1.082934 2.109716 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368155 3.693212 2.727979 37 H 5.536818 6.330128 7.157637 7.569128 7.140509 38 H 7.225921 7.856001 8.393613 8.769938 8.468447 39 H 9.246959 9.701327 9.994782 10.366122 10.219165 40 H 8.292978 8.531430 8.197628 8.227330 8.255095 41 H 5.928162 6.327379 6.119316 6.070633 5.927847 42 H 4.310608 5.248958 5.263814 4.244435 2.945129 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309966 7.333524 9.053361 9.471162 10.902317 33 H 5.002877 6.454094 8.788194 8.598617 9.772767 34 H 2.964923 3.067703 4.270524 4.687968 6.036511 35 H 4.858430 5.260363 6.671382 6.278339 6.992217 36 H 1.085505 2.130841 4.485783 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292706 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896653 4.634809 3.406415 41 H 4.470462 3.733066 4.038159 2.675450 2.146507 42 H 2.751656 4.143999 6.479120 6.199310 7.343151 43 H 3.081658 4.108570 6.086771 6.124482 7.397207 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244607 13.629709 12.757680 11.381160 33 H 11.050500 12.173460 12.159532 11.018938 9.769872 34 H 6.968408 8.247938 8.695396 7.980271 6.649389 35 H 8.122274 8.979058 8.848454 7.833135 6.839071 36 H 6.261118 7.325515 7.309316 6.224352 4.934101 37 H 2.912919 4.246633 5.282464 5.310203 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601372 9.716040 9.741261 8.657721 7.390696 43 H 8.486337 9.700912 9.954370 9.051991 7.739458 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092858 5.545552 6.112536 0.000000 35 H 9.976263 7.940914 7.014240 4.185934 0.000000 36 H 8.628583 6.877399 4.862717 3.975741 5.102267 37 H 6.624868 9.745703 9.765941 4.961060 7.463635 38 H 4.587226 11.773287 11.260084 6.861049 8.498164 39 H 2.673160 14.057185 13.151616 9.032916 9.902239 40 H 2.673733 13.235338 11.204410 8.595548 7.993036 41 H 4.601418 10.754056 8.888944 6.245476 6.144860 42 H 11.049353 5.193823 2.567973 4.796047 6.230220 43 H 11.315214 4.804197 3.524021 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610021 2.252475 0.000000 39 H 8.324509 4.699806 2.461203 0.000000 40 H 6.547590 6.332085 4.958371 4.300149 0.000000 41 H 4.131944 4.784582 4.295095 4.957958 2.484111 42 H 2.488558 7.486894 8.828691 10.682528 8.926426 43 H 3.233013 6.967302 8.513370 10.567596 9.494006 41 42 43 41 H 0.000000 42 H 6.576243 0.000000 43 H 7.116782 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266051 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3962339657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000029 -0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2749 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2738 80. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000000284 -0.000000709 2 9 -0.000000427 0.000000162 0.000000411 3 9 -0.000000889 0.000001385 0.000000588 4 8 0.000000267 0.000000814 -0.000000606 5 1 0.000000285 0.000001241 -0.000000887 6 7 -0.000000562 0.000002779 -0.000000494 7 7 0.000000109 0.000002086 -0.000000641 8 7 -0.000000307 0.000001826 -0.000000567 9 7 0.000000130 -0.000000550 0.000000039 10 7 0.000000334 -0.000003419 0.000000813 11 6 -0.000000221 0.000002497 -0.000000571 12 6 -0.000000503 0.000002370 -0.000000041 13 6 -0.000000115 0.000001417 -0.000000426 14 6 0.000000118 0.000001349 -0.000000381 15 6 -0.000000401 0.000000495 -0.000000150 16 6 -0.000000160 0.000000483 0.000000108 17 6 -0.000000445 0.000000524 0.000000493 18 6 -0.000000928 0.000000227 0.000000910 19 6 -0.000000785 0.000000818 0.000000908 20 6 -0.000000554 0.000000991 0.000000528 21 6 -0.000000060 0.000000335 0.000000116 22 6 0.000000212 -0.000000123 -0.000000216 23 6 0.000000636 -0.000000913 -0.000000543 24 6 0.000000507 -0.000001004 -0.000000211 25 6 0.000000400 -0.000001534 0.000000003 26 6 0.000000790 -0.000002042 -0.000000097 27 6 0.000000695 -0.000002570 -0.000000006 28 6 0.000000384 -0.000002505 0.000000423 29 6 0.000000090 -0.000002032 0.000000609 30 6 0.000000027 -0.000001484 0.000000410 31 6 0.000000360 -0.000003042 0.000000675 32 1 -0.000000102 0.000002663 -0.000000865 33 1 -0.000000730 0.000002442 -0.000000000 34 1 0.000000091 0.000000378 -0.000000220 35 1 -0.000000929 0.000000135 0.000001196 36 1 -0.000000197 0.000000445 0.000000058 37 1 0.000000926 -0.000001238 -0.000000794 38 1 0.000000976 -0.000001996 -0.000000474 39 1 0.000000942 -0.000002878 -0.000000127 40 1 -0.000000179 -0.000002050 0.000000949 41 1 -0.000000142 -0.000001185 0.000000615 42 1 -0.000000325 0.000001462 -0.000000106 43 1 0.000000085 0.000001524 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000051 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 20 101 DE= -2.27D-11 DEPred=-7.72D-12 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00161 0.00216 0.00322 0.00942 0.01065 Eigenvalues --- 0.01310 0.01588 0.01598 0.01670 0.01808 Eigenvalues --- 0.01872 0.01901 0.01977 0.02034 0.02093 Eigenvalues --- 0.02117 0.02145 0.02152 0.02184 0.02203 Eigenvalues --- 0.02211 0.02231 0.02248 0.02345 0.02442 Eigenvalues --- 0.02503 0.02525 0.02598 0.02610 0.02714 Eigenvalues --- 0.03127 0.03342 0.03600 0.04734 0.05332 Eigenvalues --- 0.05863 0.06295 0.06649 0.07113 0.07498 Eigenvalues --- 0.08451 0.08895 0.09190 0.10446 0.12488 Eigenvalues --- 0.13120 0.15203 0.15755 0.15847 0.15996 Eigenvalues --- 0.16004 0.16006 0.16019 0.16068 0.16291 Eigenvalues --- 0.16351 0.16994 0.17847 0.20724 0.21324 Eigenvalues --- 0.22018 0.22362 0.22808 0.22977 0.23871 Eigenvalues --- 0.23963 0.24370 0.24536 0.24776 0.24982 Eigenvalues --- 0.25621 0.25841 0.26164 0.28279 0.28935 Eigenvalues --- 0.29927 0.30355 0.31094 0.32333 0.32988 Eigenvalues --- 0.33226 0.33612 0.34378 0.34935 0.34977 Eigenvalues --- 0.35052 0.35271 0.35284 0.35395 0.35434 Eigenvalues --- 0.35439 0.35541 0.35642 0.35751 0.36001 Eigenvalues --- 0.36215 0.37018 0.37960 0.40164 0.42232 Eigenvalues --- 0.42513 0.44409 0.45687 0.45878 0.46479 Eigenvalues --- 0.46648 0.47783 0.48650 0.49547 0.50166 Eigenvalues --- 0.51290 0.51377 0.52621 0.53466 0.54212 Eigenvalues --- 0.56113 0.56543 0.57083 0.58872 0.62367 Eigenvalues --- 0.64982 0.68124 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.34230543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32813 0.67187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 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-0.00110 D109 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.324099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320582 7.275786 2 9 0 -1.119149 7.952048 3.828796 3 9 0 3.884866 9.618821 3.853080 4 8 0 3.103386 5.632187 4.900495 5 1 0 3.261708 5.388479 3.966745 6 7 0 5.284389 7.423981 0.958193 7 7 0 4.383088 6.024207 2.473709 8 7 0 4.961325 7.076811 3.091394 9 7 0 2.044158 7.546158 8.476811 10 7 0 -0.357435 9.391264 15.466282 11 6 0 4.599620 6.279314 1.195777 12 6 0 5.489941 7.900228 2.173459 13 6 0 4.931847 7.178732 4.542063 14 6 0 3.527090 6.935594 5.058857 15 6 0 2.413298 8.014040 4.917157 16 6 0 1.054579 7.524853 4.576896 17 6 0 0.110755 8.382455 4.145527 18 6 0 0.345747 9.813708 4.261794 19 6 0 1.634894 10.188167 4.203246 20 6 0 2.660077 9.353691 4.354606 21 6 0 3.056713 7.588223 6.290876 22 6 0 2.273419 6.928337 7.355951 23 6 0 0.972424 5.537706 8.855434 24 6 0 1.307092 6.770671 9.344715 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335760 6.520319 11.642485 27 6 0 -0.003982 7.049140 12.877418 28 6 0 0.273121 8.393230 13.154183 29 6 0 0.890732 9.198539 12.191432 30 6 0 1.224862 8.659429 10.958104 31 6 0 -0.076166 8.946295 14.435026 32 1 0 4.250953 5.616873 0.416932 33 1 0 5.997889 8.817138 2.434968 34 1 0 0.823173 6.473135 4.691297 35 1 0 -0.477167 10.450446 4.580990 36 1 0 3.682831 8.380608 6.688901 37 1 0 0.394889 4.755524 9.325780 38 1 0 0.127457 5.474638 11.443574 39 1 0 -0.477821 6.429097 13.629934 40 1 0 1.103604 10.238291 12.413210 41 1 0 1.703001 9.273219 10.204101 42 1 0 5.311358 8.158854 4.820303 43 1 0 5.575024 6.403471 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949711 5.274361 0.000000 4 O 2.826982 4.935595 4.195360 0.000000 5 H 3.702351 5.077679 4.277504 0.977930 0.000000 6 N 7.608727 7.037365 3.893117 4.848612 4.157631 7 N 5.593462 5.985603 3.882286 2.771390 1.972511 8 N 5.645823 6.187242 2.863694 2.968454 2.550569 9 N 2.567242 5.636958 5.391014 4.192289 5.145746 10 N 9.353926 11.750857 12.365896 11.736431 12.702749 11 C 6.846060 6.514226 4.327175 4.047521 3.203414 12 C 6.913803 6.813434 2.889801 4.275088 3.806544 13 C 4.691551 6.141768 2.743156 2.421475 2.515027 14 C 3.350696 4.912613 2.963378 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479863 2.918330 16 C 3.527465 2.338214 3.594320 2.807937 3.131740 17 C 4.625886 1.340982 3.982216 4.133980 4.350213 18 C 5.554431 2.408149 3.567968 5.049518 5.307781 19 C 5.756295 3.567239 2.347157 4.837311 5.073407 20 C 5.090950 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279026 2.400294 3.206630 22 C 1.743978 4.999832 4.701656 2.897950 3.851570 23 C 1.714468 5.955738 7.082470 4.493492 5.400219 24 C 2.543713 6.140656 6.701861 4.926856 5.886725 25 C 3.989449 7.172405 7.768247 6.382398 7.346026 26 C 4.702340 8.075911 9.103389 7.341863 8.292117 27 C 6.078397 9.161681 10.157021 8.677257 9.634449 28 C 6.764902 9.439062 10.052726 9.151892 10.117766 29 C 6.301485 8.690629 8.869588 8.412638 9.369288 30 C 4.984973 7.538024 7.647053 7.027637 7.982916 31 C 8.198680 10.703666 11.318995 10.583012 11.549215 32 H 7.358402 6.777304 5.287412 4.628119 3.692147 33 H 7.414786 7.303654 2.668071 4.959928 4.646368 34 H 2.935179 2.589151 4.468995 2.439330 2.765485 35 H 6.156489 2.686992 4.499865 6.011494 6.322973 36 H 3.746472 5.605610 3.100947 3.329860 4.066978 37 H 2.445412 6.536582 8.110614 5.261905 6.110527 38 H 4.423785 8.104099 9.429102 7.189775 8.107646 39 H 6.777289 9.939466 11.171135 9.469067 10.413654 40 H 7.129226 9.157494 9.021917 9.036383 9.976014 41 H 4.920210 7.096093 6.724243 6.583800 7.511683 42 H 5.276454 6.509782 2.258739 3.356428 3.550296 43 H 4.720336 6.964687 3.799635 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619982 6.142709 0.000000 10 N 15.690285 14.234346 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192429 14.598430 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487991 2.871646 2.438828 3.775485 11.376922 15 C 4.925924 3.716174 3.271735 3.609199 10.993532 16 C 5.567448 4.213586 4.203584 4.023563 11.138043 17 C 6.151768 5.158405 5.132634 4.816374 11.375254 18 C 6.404277 5.818736 5.492177 5.078656 11.234477 19 C 5.611586 5.280382 4.688485 5.040939 11.465619 20 C 4.705998 4.194283 3.475001 4.543028 11.514171 21 C 5.781610 4.333148 3.758426 2.409430 9.954670 22 C 7.088223 5.394853 5.043146 1.300228 8.874958 23 C 9.193339 7.252291 7.176652 2.307781 7.766708 24 C 9.304808 7.565030 7.249218 1.377644 6.863800 25 C 10.633386 8.977558 8.575960 2.459426 5.388838 26 C 11.809302 10.034612 9.737899 3.740649 4.831591 27 C 13.045125 11.337285 10.973664 4.879267 3.508944 28 C 13.220984 11.686600 11.179085 5.072663 2.596050 29 C 12.191757 10.803105 10.192259 4.226010 3.509944 30 C 10.862979 9.428878 8.851608 2.840322 4.833520 31 C 14.583484 13.095673 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226384 2.129343 7.331524 14.509822 34 H 5.894287 4.218084 4.477546 4.119745 11.225400 35 H 7.448467 6.903209 6.570959 5.474431 10.937358 36 H 6.026702 4.879634 4.034413 2.564796 9.715328 37 H 10.052084 8.029082 8.068970 3.350892 7.730578 38 H 11.846396 9.943384 9.782236 4.094706 5.635358 39 H 13.955855 12.175949 11.877065 5.844902 3.487277 40 H 12.514660 11.283049 10.572286 4.860808 3.489032 41 H 10.086269 8.803289 8.125976 2.466304 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123982 43 H 4.147421 2.789973 2.085687 5.107587 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651661 4.123901 2.679837 1.556810 0.000000 16 C 5.054765 5.058641 3.892842 2.587049 1.483643 17 C 5.768374 5.749542 4.984889 3.820854 2.456185 18 C 6.323594 5.872417 5.296599 4.363461 2.818346 19 C 5.754442 4.920984 4.476761 3.858977 2.417108 20 C 4.815789 3.857212 3.150639 2.663621 1.473781 21 C 5.482138 4.792813 2.596566 1.471410 1.575565 22 C 6.616659 6.176471 3.879162 2.616941 2.673206 23 C 8.507460 8.404657 6.080721 4.784810 4.870151 24 C 8.802691 8.378486 6.030823 4.829510 4.730003 25 C 10.203437 9.648866 7.307354 6.184193 5.974196 26 C 11.285933 10.868862 8.483720 7.328109 7.195651 27 C 12.579607 12.061603 9.688000 8.579700 8.374964 28 C 12.891497 12.166945 9.866476 8.845751 8.518963 29 C 11.965875 11.099465 8.883866 7.933784 7.525711 30 C 10.599857 9.794757 7.556440 6.563001 6.190472 31 C 14.291728 13.506362 11.228321 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879598 5.419909 33 H 3.151397 1.080335 2.874138 4.065692 4.433455 34 H 5.149542 5.491341 4.171491 2.767695 2.225735 35 H 7.391331 6.921429 6.321634 5.349450 3.795243 36 H 5.952340 4.887293 2.759250 2.183887 2.210240 37 H 9.278936 9.327616 7.024235 5.724511 5.841905 38 H 11.210044 10.980653 8.580032 7.379465 7.366664 39 H 13.431720 13.001124 10.602635 9.474134 9.315745 40 H 12.398646 11.382398 9.272071 8.418290 7.928014 41 H 9.924906 8.984276 6.846239 5.938461 5.481042 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897863 3.170905 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092660 4.135020 4.649203 4.579711 3.878133 23 C 4.718198 5.569407 6.307016 6.611242 6.137375 24 C 4.833700 5.573206 6.001695 6.182349 5.779598 25 C 6.094674 6.660958 6.900977 7.105824 6.849907 26 C 7.172749 7.728036 8.082147 8.395423 8.157427 27 C 8.381260 8.833845 9.055060 9.369134 9.222065 28 C 8.656478 9.010125 9.005421 9.230141 9.168020 29 C 7.798027 8.124712 7.972113 8.083579 8.035577 30 C 6.483523 6.908629 6.851698 6.937815 6.793234 31 C 10.024062 10.306631 10.218858 10.447933 10.453127 32 H 5.582338 6.220298 6.902682 6.486653 5.656852 33 H 5.540232 6.146000 6.023052 4.903290 3.887659 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385029 4.368152 3.693209 2.727975 37 H 5.536811 6.330117 7.157625 7.569120 7.140503 38 H 7.225939 7.856027 8.393636 8.769952 8.468452 39 H 9.246969 9.701340 9.994794 10.366129 10.219167 40 H 8.292947 8.531381 8.197573 8.227289 8.255073 41 H 5.928125 6.327323 6.119254 6.070587 5.927821 42 H 4.310611 5.248960 5.263816 4.244438 2.945131 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488541 5.517928 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309964 7.333523 9.053361 9.471160 10.902314 33 H 5.002876 6.454093 8.788195 8.598617 9.772766 34 H 2.964924 3.067703 4.270520 4.687963 6.036505 35 H 4.858430 5.260360 6.671372 6.278328 6.992201 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840150 2.723309 2.734309 2.161994 39 H 8.227897 6.868874 5.068889 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733070 4.038156 2.675450 2.146507 42 H 2.751658 4.144002 6.479124 6.199314 7.343156 43 H 3.081661 4.108575 6.086779 6.124490 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244606 13.629705 12.757675 11.381155 33 H 11.050495 12.173456 12.159533 11.018943 9.769878 34 H 6.968414 8.247941 8.695387 7.980251 6.649368 35 H 8.122282 8.979060 8.848430 7.833087 6.839022 36 H 6.261113 7.325512 7.309319 6.224361 4.934110 37 H 2.912922 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716039 9.741269 8.657738 7.390712 43 H 8.486334 9.700913 9.954384 9.052017 7.739485 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450361 4.167248 0.000000 34 H 10.092848 5.545544 6.112533 0.000000 35 H 9.976237 7.940901 7.014232 4.185935 0.000000 36 H 8.628587 6.877397 4.862715 3.975741 5.102264 37 H 6.624866 9.745703 9.765942 4.961053 7.463622 38 H 4.587227 11.773287 11.260073 6.861068 8.498193 39 H 2.673161 14.057185 13.151609 9.032926 9.902254 40 H 2.673733 13.235332 11.204420 8.595520 7.992967 41 H 4.601417 10.754050 8.888954 6.245444 6.144784 42 H 11.049361 5.193823 2.567973 4.796049 6.230223 43 H 11.315229 4.804197 3.524023 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610011 2.252487 0.000000 39 H 8.324503 4.699810 2.461204 0.000000 40 H 6.547603 6.332080 4.958371 4.300149 0.000000 41 H 4.131962 4.784576 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828678 10.682521 8.926449 43 H 3.233019 6.967311 8.513354 10.567590 9.494042 41 42 43 41 H 0.000000 42 H 6.576270 0.000000 43 H 7.116822 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969164125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000019 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000645 -0.000000259 -0.000000606 2 9 -0.000000298 0.000000211 0.000000461 3 9 -0.000000628 0.000001502 0.000000393 4 8 0.000000334 0.000000930 -0.000000782 5 1 0.000000279 0.000001259 -0.000000765 6 7 -0.000000483 0.000002598 -0.000000001 7 7 -0.000000300 0.000001764 -0.000000860 8 7 0.000000037 0.000002154 -0.000000159 9 7 0.000000187 -0.000000539 -0.000000106 10 7 0.000000358 -0.000003455 0.000000818 11 6 -0.000000032 0.000002648 -0.000000850 12 6 -0.000000638 0.000002492 -0.000000722 13 6 -0.000000139 0.000001475 -0.000000323 14 6 -0.000000138 0.000000677 -0.000000287 15 6 -0.000000234 0.000000820 0.000000323 16 6 -0.000000264 0.000000508 0.000000022 17 6 -0.000000489 0.000000261 0.000000378 18 6 -0.000000670 0.000000610 0.000000912 19 6 -0.000001023 0.000000645 0.000000909 20 6 -0.000000917 0.000000995 0.000000557 21 6 -0.000000017 0.000000472 -0.000000230 22 6 0.000000155 -0.000000067 -0.000000232 23 6 0.000000686 -0.000000964 -0.000000614 24 6 0.000000397 -0.000001042 -0.000000143 25 6 0.000000416 -0.000001530 0.000000034 26 6 0.000000671 -0.000001993 -0.000000222 27 6 0.000000628 -0.000002533 0.000000010 28 6 0.000000415 -0.000002545 0.000000385 29 6 0.000000171 -0.000002036 0.000000622 30 6 0.000000138 -0.000001606 0.000000454 31 6 0.000000311 -0.000002963 0.000000776 32 1 -0.000000112 0.000002637 -0.000000755 33 1 -0.000000733 0.000002387 0.000000119 34 1 0.000000070 0.000000368 -0.000000251 35 1 -0.000000945 0.000000043 0.000001178 36 1 -0.000000206 0.000000455 0.000000162 37 1 0.000000956 -0.000001231 -0.000000734 38 1 0.000000913 -0.000001985 -0.000000525 39 1 0.000000872 -0.000002836 -0.000000136 40 1 -0.000000111 -0.000002085 0.000001005 41 1 -0.000000063 -0.000001213 0.000000596 42 1 -0.000000338 0.000001520 -0.000000099 43 1 0.000000136 0.000001451 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000077 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 20 102 DE= -1.68D-11 DEPred=-3.32D-11 R= 5.06D-01 Trust test= 5.06D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00220 0.00389 0.00895 0.01065 Eigenvalues --- 0.01323 0.01574 0.01591 0.01673 0.01806 Eigenvalues --- 0.01876 0.01902 0.01978 0.02042 0.02093 Eigenvalues --- 0.02117 0.02146 0.02154 0.02188 0.02204 Eigenvalues --- 0.02213 0.02227 0.02259 0.02329 0.02444 Eigenvalues --- 0.02504 0.02523 0.02585 0.02610 0.02715 Eigenvalues --- 0.03047 0.03353 0.03565 0.04862 0.05292 Eigenvalues --- 0.05866 0.06292 0.06663 0.07123 0.07454 Eigenvalues --- 0.08447 0.08796 0.09188 0.10268 0.12265 Eigenvalues --- 0.13154 0.15144 0.15665 0.15826 0.15996 Eigenvalues --- 0.16004 0.16006 0.16022 0.16077 0.16312 Eigenvalues --- 0.16366 0.16743 0.17876 0.20608 0.21184 Eigenvalues --- 0.22005 0.22367 0.22821 0.22960 0.23820 Eigenvalues --- 0.23954 0.24350 0.24512 0.24783 0.24981 Eigenvalues --- 0.25664 0.25859 0.26129 0.27865 0.28666 Eigenvalues --- 0.29689 0.29985 0.30699 0.32212 0.32901 Eigenvalues --- 0.33129 0.33526 0.34362 0.34931 0.34967 Eigenvalues --- 0.35057 0.35270 0.35285 0.35388 0.35420 Eigenvalues --- 0.35439 0.35549 0.35637 0.35748 0.36000 Eigenvalues --- 0.36211 0.36872 0.37954 0.40112 0.42235 Eigenvalues --- 0.42513 0.44063 0.45661 0.45845 0.46469 Eigenvalues --- 0.46650 0.47804 0.48593 0.49119 0.49935 Eigenvalues --- 0.50995 0.51459 0.52625 0.53609 0.54263 Eigenvalues --- 0.55825 0.56620 0.56860 0.58777 0.62401 Eigenvalues --- 0.64894 0.68214 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.33273901D-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: 0.42136 0.57864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.690650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602480 5.320583 7.275786 2 9 0 -1.119153 7.952037 3.828795 3 9 0 3.884856 9.618824 3.853073 4 8 0 3.103389 5.632189 4.900495 5 1 0 3.261715 5.388479 3.966746 6 7 0 5.284394 7.423980 0.958194 7 7 0 4.383099 6.024205 2.473712 8 7 0 4.961328 7.076815 3.091396 9 7 0 2.044156 7.546159 8.476810 10 7 0 -0.357427 9.391263 15.466285 11 6 0 4.599633 6.279309 1.195780 12 6 0 5.489939 7.900233 2.173459 13 6 0 4.931845 7.178739 4.542064 14 6 0 3.527089 6.935597 5.058856 15 6 0 2.413294 8.014039 4.917155 16 6 0 1.054577 7.524848 4.576893 17 6 0 0.110749 8.382447 4.145525 18 6 0 0.345737 9.813701 4.261793 19 6 0 1.634883 10.188164 4.203244 20 6 0 2.660068 9.353691 4.354602 21 6 0 3.056709 7.588226 6.290874 22 6 0 2.273417 6.928338 7.355949 23 6 0 0.972425 5.537705 8.855435 24 6 0 1.307092 6.770671 9.344715 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335739 6.520326 11.642476 27 6 0 -0.004001 7.049147 12.877411 28 6 0 0.273126 8.393230 13.154185 29 6 0 0.890759 9.198533 12.191442 30 6 0 1.224886 8.659422 10.958113 31 6 0 -0.076159 8.946295 14.435029 32 1 0 4.250972 5.616864 0.416936 33 1 0 5.997881 8.817147 2.434967 34 1 0 0.823174 6.473130 4.691294 35 1 0 -0.477179 10.450436 4.580990 36 1 0 3.682824 8.380612 6.688900 37 1 0 0.394893 4.755522 9.325782 38 1 0 0.127414 5.474651 11.443558 39 1 0 -0.477859 6.429109 13.629920 40 1 0 1.103649 10.238279 12.413227 41 1 0 1.703042 9.273207 10.204116 42 1 0 5.311351 8.158864 4.820302 43 1 0 5.575025 6.403482 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826984 4.935595 4.195360 0.000000 5 H 3.702353 5.077683 4.277505 0.977930 0.000000 6 N 7.608728 7.037372 3.893118 4.848611 4.157629 7 N 5.593464 5.985613 3.882289 2.771391 1.972511 8 N 5.645825 6.187246 2.863696 2.968454 2.550569 9 N 2.567242 5.636959 5.391017 4.192290 5.145747 10 N 9.353927 11.750863 12.365899 11.736432 12.702751 11 C 6.846062 6.514238 4.327178 4.047520 3.203413 12 C 6.913804 6.813437 2.889801 4.275087 3.806543 13 C 4.691552 6.141769 2.743157 2.421476 2.515027 14 C 3.350697 4.912613 2.963380 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918332 16 C 3.527465 2.338213 3.594319 2.807937 3.131743 17 C 4.625884 1.340982 3.982215 4.133980 4.350218 18 C 5.554428 2.408150 3.567968 5.049518 5.307785 19 C 5.756293 3.567238 2.347157 4.837311 5.073410 20 C 5.090950 4.064926 1.349790 3.787362 4.029308 21 C 2.868282 4.861277 3.279029 2.400295 3.206631 22 C 1.743979 4.999831 4.701659 2.897950 3.851571 23 C 1.714468 5.955737 7.082472 4.493494 5.400221 24 C 2.543713 6.140657 6.701864 4.926857 5.886727 25 C 3.989449 7.172407 7.768250 6.382399 7.346028 26 C 4.702340 8.075898 9.103391 7.341866 8.292120 27 C 6.078397 9.161671 10.157023 8.677260 9.634452 28 C 6.764903 9.439067 10.052729 9.151893 10.117768 29 C 6.301485 8.690648 8.869592 8.412637 9.369288 30 C 4.984973 7.538043 7.647058 7.027636 7.982917 31 C 8.198681 10.703671 11.318998 10.583013 11.549216 32 H 7.358405 6.777320 5.287416 4.628118 3.692146 33 H 7.414786 7.303653 2.668068 4.959926 4.646366 34 H 2.935180 2.589151 4.468994 2.439330 2.765488 35 H 6.156484 2.686992 4.499865 6.011494 6.322977 36 H 3.746472 5.605610 3.100951 3.329860 4.066978 37 H 2.445412 6.536582 8.110616 5.261907 6.110529 38 H 4.423786 8.104073 9.429104 7.189779 8.107650 39 H 6.777289 9.939448 11.171137 9.469070 10.413657 40 H 7.129226 9.157523 9.021922 9.036381 9.976014 41 H 4.920210 7.096126 6.724249 6.583798 7.511682 42 H 5.276454 6.509781 2.258740 3.356428 3.550295 43 H 4.720337 6.964689 3.799636 2.590054 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619984 6.142709 0.000000 10 N 15.690286 14.234347 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192429 14.598428 13 C 3.609509 2.431492 1.454543 4.894485 12.337353 14 C 4.487992 2.871647 2.438829 3.775485 11.376921 15 C 4.925927 3.716179 3.271737 3.609199 10.993534 16 C 5.567452 4.213593 4.203587 4.023565 11.138048 17 C 6.151775 5.158414 5.132638 4.816375 11.375258 18 C 6.404286 5.818747 5.492182 5.078655 11.234480 19 C 5.611595 5.280391 4.688490 5.040938 11.465620 20 C 4.706003 4.194289 3.475004 4.543029 11.514173 21 C 5.781611 4.333150 3.758427 2.409430 9.954670 22 C 7.088224 5.394855 5.043147 1.300228 8.874959 23 C 9.193341 7.252293 7.176653 2.307780 7.766709 24 C 9.304809 7.565032 7.249218 1.377644 6.863800 25 C 10.633388 8.977559 8.575960 2.459426 5.388839 26 C 11.809305 10.034615 9.737902 3.740650 4.831591 27 C 13.045127 11.337288 10.973666 4.879267 3.508944 28 C 13.220985 11.686601 11.179084 5.072663 2.596050 29 C 12.191757 10.803105 10.192255 4.226009 3.509945 30 C 10.862979 9.428878 8.851604 2.840321 4.833521 31 C 14.583485 13.095674 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576351 16.185375 33 H 2.151938 3.226384 2.129342 7.331523 14.509818 34 H 5.894289 4.218089 4.477547 4.119748 11.225407 35 H 7.448477 6.903220 6.570964 5.474428 10.937360 36 H 6.026704 4.879636 4.034414 2.564795 9.715325 37 H 10.052085 8.029085 8.068971 3.350892 7.730580 38 H 11.846400 9.943390 9.782243 4.094708 5.635357 39 H 13.955858 12.175953 11.877069 5.844903 3.487277 40 H 12.514659 11.283048 10.572279 4.860806 3.489032 41 H 10.086268 8.803287 8.125968 2.466300 5.652424 42 H 3.931496 3.305284 2.069411 4.941662 12.123977 43 H 4.147421 2.789972 2.085687 5.107584 12.423507 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620611 1.516421 0.000000 15 C 4.651666 4.123902 2.679836 1.556810 0.000000 16 C 5.054772 5.058641 3.892842 2.587049 1.483643 17 C 5.768385 5.749544 4.984889 3.820854 2.456185 18 C 6.323606 5.872421 5.296600 4.363462 2.818346 19 C 5.754453 4.920987 4.476762 3.858977 2.417107 20 C 4.815796 3.857214 3.150640 2.663621 1.473781 21 C 5.482140 4.792813 2.596565 1.471410 1.575565 22 C 6.616661 6.176472 3.879162 2.616941 2.673206 23 C 8.507463 8.404657 6.080721 4.784811 4.870152 24 C 8.802693 8.378486 6.030822 4.829510 4.730004 25 C 10.203440 9.648865 7.307352 6.184193 5.974197 26 C 11.285936 10.868865 8.483724 7.328112 7.195649 27 C 12.579610 12.061605 9.688002 8.579702 8.374963 28 C 12.891500 12.166944 9.866473 8.845751 8.518965 29 C 11.965876 11.099461 8.883858 7.933782 7.525715 30 C 10.599859 9.794754 7.556432 6.562998 6.190477 31 C 14.291730 13.506361 11.228317 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879599 5.419916 33 H 3.151397 1.080335 2.874138 4.065691 4.433453 34 H 5.149547 5.491340 4.171491 2.767695 2.225735 35 H 7.391344 6.921433 6.321634 5.349449 3.795242 36 H 5.952342 4.887293 2.759249 2.183887 2.210240 37 H 9.278938 9.327616 7.024235 5.724511 5.841906 38 H 11.210048 10.980658 8.580041 7.379469 7.366660 39 H 13.431724 13.001127 10.602640 9.474137 9.315741 40 H 12.398648 11.382392 9.272059 8.418286 7.928020 41 H 9.924907 8.984270 6.846226 5.938457 5.481051 42 H 4.144446 2.665438 1.087237 2.176438 2.903289 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650158 22 C 3.092661 4.135020 4.649202 4.579710 3.878134 23 C 4.718199 5.569406 6.307014 6.611240 6.137375 24 C 4.833701 5.573206 6.001694 6.182348 5.779598 25 C 6.094676 6.660959 6.900977 7.105823 6.849908 26 C 7.172744 7.728026 8.082135 8.395415 8.157424 27 C 8.381257 8.833837 9.055050 9.369127 9.222063 28 C 8.656482 9.010129 9.005422 9.230141 9.168022 29 C 7.798038 8.124726 7.972127 8.083588 8.035582 30 C 6.483535 6.908644 6.851712 6.937824 6.793240 31 C 10.024066 10.306635 10.218860 10.447934 10.453129 32 H 5.582347 6.220312 6.902698 6.486666 5.656861 33 H 5.540230 6.145998 6.023052 4.903289 3.887657 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385028 4.368151 3.693209 2.727977 37 H 5.536812 6.330117 7.157623 7.569119 7.140504 38 H 7.225927 7.856006 8.393615 8.769938 8.468446 39 H 9.246961 9.701326 9.994777 10.366117 10.219162 40 H 8.292963 8.531404 8.197595 8.227305 8.255081 41 H 5.928145 6.327351 6.119282 6.070606 5.927832 42 H 4.310609 5.248959 5.263814 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309967 7.333526 9.053364 9.471164 10.902318 33 H 5.002875 6.454092 8.788194 8.598615 9.772764 34 H 2.964924 3.067704 4.270522 4.687967 6.036509 35 H 4.858427 5.260356 6.671368 6.278325 6.992199 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723308 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951290 6.156307 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199313 7.343154 43 H 3.081659 4.108573 6.086778 6.124487 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244609 13.629709 12.757679 11.381159 33 H 11.050497 12.173456 12.159529 11.018936 9.769871 34 H 6.968411 8.247940 8.695393 7.980263 6.649381 35 H 8.122265 8.979045 8.848430 7.833102 6.839039 36 H 6.261116 7.325514 7.309317 6.224355 4.934104 37 H 2.912921 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716040 9.741265 8.657728 7.390702 43 H 8.486339 9.700915 9.954378 9.052003 7.739470 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092854 5.545551 6.112530 0.000000 35 H 9.976238 7.940918 7.014232 4.185935 0.000000 36 H 8.628584 6.877400 4.862714 3.975741 5.102262 37 H 6.624868 9.745706 9.765941 4.961056 7.463618 38 H 4.587227 11.773290 11.260079 6.861058 8.498165 39 H 2.673161 14.057188 13.151612 9.032920 9.902232 40 H 2.673733 13.235336 11.204410 8.595537 7.992994 41 H 4.601418 10.754055 8.888943 6.245463 6.144817 42 H 11.049356 5.193823 2.567973 4.796048 6.230220 43 H 11.315222 4.804196 3.524024 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252481 0.000000 39 H 8.324507 4.699808 2.461203 0.000000 40 H 6.547595 6.332083 4.958371 4.300149 0.000000 41 H 4.131950 4.784579 4.295095 4.957958 2.484111 42 H 2.488559 7.486898 8.828687 10.682526 8.926434 43 H 3.233015 6.967311 8.513367 10.567597 9.494022 41 42 43 41 H 0.000000 42 H 6.576253 0.000000 43 H 7.116799 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965682728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3152 2970. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2117 1818. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000656 -0.000000224 -0.000000714 2 9 -0.000000419 0.000000176 0.000000405 3 9 -0.000000838 0.000001421 0.000000517 4 8 0.000000303 0.000000891 -0.000000707 5 1 0.000000263 0.000001232 -0.000000830 6 7 -0.000000508 0.000002782 -0.000000393 7 7 -0.000000032 0.000002105 -0.000000652 8 7 -0.000000231 0.000001900 -0.000000517 9 7 0.000000179 -0.000000535 0.000000002 10 7 0.000000339 -0.000003437 0.000000819 11 6 -0.000000259 0.000002425 -0.000000630 12 6 -0.000000470 0.000002372 -0.000000053 13 6 -0.000000107 0.000001503 -0.000000420 14 6 -0.000000013 0.000000967 -0.000000306 15 6 -0.000000339 0.000000766 0.000000045 16 6 -0.000000153 0.000000459 0.000000113 17 6 -0.000000430 0.000000403 0.000000486 18 6 -0.000000853 0.000000376 0.000000874 19 6 -0.000000880 0.000000776 0.000000901 20 6 -0.000000626 0.000000914 0.000000556 21 6 0.000000007 0.000000401 -0.000000078 22 6 0.000000160 -0.000000127 -0.000000261 23 6 0.000000668 -0.000000947 -0.000000539 24 6 0.000000442 -0.000001022 -0.000000213 25 6 0.000000419 -0.000001547 0.000000040 26 6 0.000000735 -0.000002019 -0.000000136 27 6 0.000000762 -0.000002489 0.000000038 28 6 0.000000369 -0.000002493 0.000000469 29 6 0.000000003 -0.000002067 0.000000643 30 6 0.000000079 -0.000001514 0.000000442 31 6 0.000000381 -0.000003058 0.000000580 32 1 -0.000000131 0.000002654 -0.000000870 33 1 -0.000000705 0.000002415 0.000000018 34 1 0.000000073 0.000000412 -0.000000238 35 1 -0.000000945 0.000000110 0.000001172 36 1 -0.000000222 0.000000442 0.000000110 37 1 0.000000939 -0.000001242 -0.000000766 38 1 0.000001009 -0.000002020 -0.000000486 39 1 0.000000970 -0.000002882 -0.000000118 40 1 -0.000000203 -0.000002055 0.000000939 41 1 -0.000000167 -0.000001180 0.000000575 42 1 -0.000000330 0.000001450 -0.000000112 43 1 0.000000105 0.000001503 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003437 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000075 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 20 103 DE= 3.00D-11 DEPred=-2.69D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00137 0.00221 0.00365 0.01004 0.01060 Eigenvalues --- 0.01325 0.01592 0.01621 0.01672 0.01807 Eigenvalues --- 0.01871 0.01905 0.01982 0.02039 0.02093 Eigenvalues --- 0.02117 0.02145 0.02151 0.02183 0.02203 Eigenvalues --- 0.02210 0.02231 0.02245 0.02362 0.02446 Eigenvalues --- 0.02506 0.02539 0.02596 0.02625 0.02738 Eigenvalues --- 0.03232 0.03351 0.03680 0.04675 0.05332 Eigenvalues --- 0.05851 0.06266 0.06647 0.07092 0.07502 Eigenvalues --- 0.08468 0.08990 0.09208 0.10383 0.12456 Eigenvalues --- 0.13147 0.15202 0.15785 0.15845 0.15994 Eigenvalues --- 0.16005 0.16006 0.16014 0.16040 0.16307 Eigenvalues --- 0.16344 0.16899 0.17836 0.20897 0.21352 Eigenvalues --- 0.22016 0.22380 0.22832 0.22945 0.23877 Eigenvalues --- 0.23963 0.24334 0.24534 0.24788 0.24986 Eigenvalues --- 0.25674 0.25707 0.26109 0.28287 0.28890 Eigenvalues --- 0.29895 0.30340 0.30883 0.32374 0.33010 Eigenvalues --- 0.33227 0.33635 0.34332 0.34928 0.34982 Eigenvalues --- 0.35054 0.35264 0.35285 0.35394 0.35438 Eigenvalues --- 0.35441 0.35532 0.35638 0.35747 0.36003 Eigenvalues --- 0.36205 0.37060 0.38026 0.40041 0.42209 Eigenvalues --- 0.42510 0.44332 0.45735 0.45875 0.46410 Eigenvalues --- 0.46642 0.47786 0.48520 0.49178 0.50055 Eigenvalues --- 0.51112 0.51509 0.52597 0.53611 0.54149 Eigenvalues --- 0.55929 0.56595 0.56957 0.58823 0.62379 Eigenvalues --- 0.64897 0.68404 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.61033347D-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: 0.52877 0.47123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 -0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 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0.00731 D92 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.169659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602485 5.320580 7.275789 2 9 0 -1.119150 7.952042 3.828794 3 9 0 3.884863 9.618822 3.853078 4 8 0 3.103387 5.632187 4.900495 5 1 0 3.261707 5.388479 3.966745 6 7 0 5.284394 7.423982 0.958195 7 7 0 4.383083 6.024212 2.473709 8 7 0 4.961325 7.076813 3.091395 9 7 0 2.044155 7.546159 8.476810 10 7 0 -0.357434 9.391264 15.466283 11 6 0 4.599619 6.279318 1.195777 12 6 0 5.489945 7.900228 2.173461 13 6 0 4.931846 7.178733 4.542064 14 6 0 3.527089 6.935594 5.058857 15 6 0 2.413296 8.014040 4.917157 16 6 0 1.054578 7.524851 4.576895 17 6 0 0.110753 8.382451 4.145525 18 6 0 0.345743 9.813705 4.261791 19 6 0 1.634890 10.188165 4.203243 20 6 0 2.660074 9.353691 4.354604 21 6 0 3.056712 7.588224 6.290875 22 6 0 2.273419 6.928337 7.355950 23 6 0 0.972429 5.537703 8.855437 24 6 0 1.307093 6.770671 9.344716 25 6 0 0.949169 7.317501 10.667129 26 6 0 0.335752 6.520322 11.642482 27 6 0 -0.003989 7.049143 12.877416 28 6 0 0.273122 8.393230 13.154183 29 6 0 0.890740 9.198538 12.191435 30 6 0 1.224870 8.659427 10.958107 31 6 0 -0.076164 8.946296 14.435027 32 1 0 4.250950 5.616879 0.416931 33 1 0 5.997898 8.817136 2.434971 34 1 0 0.823173 6.473133 4.691297 35 1 0 -0.477171 10.450441 4.580986 36 1 0 3.682829 8.380609 6.688901 37 1 0 0.394898 4.755520 9.325784 38 1 0 0.127442 5.474643 11.443569 39 1 0 -0.477835 6.429102 13.629929 40 1 0 1.103619 10.238287 12.413216 41 1 0 1.703015 9.273215 10.204106 42 1 0 5.311356 8.158855 4.820304 43 1 0 5.575023 6.403472 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826981 4.935594 4.195360 0.000000 5 H 3.702350 5.077675 4.277504 0.977930 0.000000 6 N 7.608729 7.037369 3.893117 4.848614 4.157633 7 N 5.593460 5.985595 3.882281 2.771390 1.972511 8 N 5.645823 6.187241 2.863693 2.968455 2.550571 9 N 2.567242 5.636958 5.391014 4.192289 5.145746 10 N 9.353927 11.750861 12.365897 11.736431 12.702749 11 C 6.846060 6.514223 4.327171 4.047521 3.203415 12 C 6.913804 6.813439 2.889804 4.275089 3.806547 13 C 4.691549 6.141768 2.743157 2.421475 2.515028 14 C 3.350695 4.912612 2.963379 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527469 2.338213 3.594320 2.807937 3.131738 17 C 4.625891 1.340982 3.982216 4.133979 4.350211 18 C 5.554435 2.408149 3.567968 5.049518 5.307779 19 C 5.756299 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743978 4.999833 4.701657 2.897950 3.851569 23 C 1.714468 5.955743 7.082471 4.493492 5.400219 24 C 2.543713 6.140658 6.701862 4.926856 5.886725 25 C 3.989449 7.172407 7.768248 6.382398 7.346026 26 C 4.702340 8.075908 9.103390 7.341864 8.292117 27 C 6.078397 9.161679 10.157022 8.677258 9.634449 28 C 6.764903 9.439066 10.052727 9.151892 10.117766 29 C 6.301485 8.690637 8.869589 8.412637 9.369287 30 C 4.984973 7.538032 7.647055 7.027636 7.982915 31 C 8.198681 10.703669 11.318996 10.583012 11.549214 32 H 7.358403 6.777298 5.287407 4.628119 3.692147 33 H 7.414787 7.303663 2.668079 4.959930 4.646370 34 H 2.935183 2.589151 4.468995 2.439329 2.765483 35 H 6.156493 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100948 3.329860 4.066978 37 H 2.445412 6.536590 8.110615 5.261904 6.110526 38 H 4.423785 8.104092 9.429103 7.189776 8.107646 39 H 6.777289 9.939461 11.171136 9.469067 10.413654 40 H 7.129226 9.157506 9.021919 9.036382 9.976013 41 H 4.920210 7.096106 6.724244 6.583799 7.511681 42 H 5.276451 6.509782 2.258741 3.356428 3.550297 43 H 4.720332 6.964687 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619980 6.142708 0.000000 10 N 15.690285 14.234343 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598430 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487993 2.871644 2.438828 3.775485 11.376922 15 C 4.925927 3.716169 3.271735 3.609198 10.993533 16 C 5.567451 4.213580 4.203584 4.023563 11.138045 17 C 6.151772 5.158397 5.132633 4.816374 11.375257 18 C 6.404280 5.818729 5.492176 5.078657 11.234481 19 C 5.611589 5.280375 4.688485 5.040939 11.465622 20 C 4.706000 4.194277 3.475000 4.543028 11.514173 21 C 5.781611 4.333146 3.758426 2.409430 9.954670 22 C 7.088224 5.394850 5.043146 1.300228 8.874959 23 C 9.193341 7.252289 7.176651 2.307780 7.766708 24 C 9.304809 7.565028 7.249217 1.377644 6.863800 25 C 10.633388 8.977556 8.575959 2.459426 5.388839 26 C 11.809304 10.034611 9.737900 3.740650 4.831591 27 C 13.045127 11.337284 10.973664 4.879267 3.508944 28 C 13.220985 11.686598 11.179084 5.072663 2.596050 29 C 12.191757 10.803102 10.192257 4.226009 3.509945 30 C 10.862979 9.428875 8.851606 2.840322 4.833521 31 C 14.583485 13.095671 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129342 7.331526 14.509822 34 H 5.894291 4.218079 4.477546 4.119744 11.225402 35 H 7.448470 6.903202 6.570958 5.474431 10.937362 36 H 6.026702 4.879632 4.034412 2.564796 9.715327 37 H 10.052085 8.029081 8.068969 3.350892 7.730579 38 H 11.846398 9.943385 9.782238 4.094707 5.635358 39 H 13.955857 12.175948 11.877066 5.844903 3.487277 40 H 12.514660 11.283045 10.572282 4.860807 3.489032 41 H 10.086269 8.803285 8.125972 2.466302 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123980 43 H 4.147420 2.789975 2.085687 5.107587 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651659 4.123905 2.679837 1.556810 0.000000 16 C 5.054763 5.058644 3.892841 2.587048 1.483643 17 C 5.768370 5.749546 4.984888 3.820853 2.456185 18 C 6.323590 5.872421 5.296599 4.363461 2.818346 19 C 5.754438 4.920988 4.476762 3.858978 2.417108 20 C 4.815786 3.857216 3.150640 2.663621 1.473781 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176473 3.879161 2.616941 2.673206 23 C 8.507461 8.404658 6.080719 4.784809 4.870153 24 C 8.802690 8.378487 6.030822 4.829510 4.730003 25 C 10.203437 9.648866 7.307353 6.184193 5.974196 26 C 11.285933 10.868864 8.483721 7.328110 7.195650 27 C 12.579607 12.061605 9.688000 8.579700 8.374964 28 C 12.891497 12.166945 9.866474 8.845751 8.518964 29 C 11.965873 11.099464 8.883863 7.933783 7.525712 30 C 10.599856 9.794757 7.556437 6.562999 6.190474 31 C 14.291727 13.506363 11.228320 10.243969 9.882124 32 H 1.080276 3.135951 4.463152 4.879597 5.419906 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149541 5.491344 4.171491 2.767694 2.225735 35 H 7.391327 6.921434 6.321634 5.349450 3.795243 36 H 5.952339 4.887293 2.759250 2.183887 2.210240 37 H 9.278937 9.327616 7.024233 5.724510 5.841907 38 H 11.210045 10.980656 8.580035 7.379466 7.366663 39 H 13.431721 13.001126 10.602636 9.474135 9.315743 40 H 12.398644 11.382397 9.272067 8.418288 7.928016 41 H 9.924904 8.984275 6.846234 5.938459 5.481045 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897864 3.170904 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624842 2.650158 22 C 3.092660 4.135021 4.649204 4.579712 3.878134 23 C 4.718201 5.569411 6.307020 6.611245 6.137377 24 C 4.833701 5.573208 6.001697 6.182351 5.779599 25 C 6.094675 6.660960 6.900980 7.105826 6.849908 26 C 7.172748 7.728034 8.082145 8.395422 8.157427 27 C 8.381259 8.833843 9.055059 9.369133 9.222065 28 C 8.656479 9.010128 9.005424 9.230143 9.168021 29 C 7.798031 8.124718 7.972121 8.083584 8.035579 30 C 6.483527 6.908636 6.851705 6.937820 6.793236 31 C 10.024063 10.306634 10.218861 10.447935 10.453128 32 H 5.582334 6.220292 6.902676 6.486647 5.656847 33 H 5.540239 6.146008 6.023062 4.903299 3.887667 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385030 4.368153 3.693211 2.727976 37 H 5.536815 6.330123 7.157631 7.569125 7.140506 38 H 7.225935 7.856021 8.393631 8.769949 8.468450 39 H 9.246966 9.701337 9.994790 10.366127 10.219165 40 H 8.292952 8.531390 8.197583 8.227297 8.255076 41 H 5.928132 6.327334 6.119267 6.070596 5.927825 42 H 4.310611 5.248961 5.263818 4.244439 2.945133 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333522 9.053361 9.471160 10.902314 33 H 5.002878 6.454095 8.788196 8.598618 9.772768 34 H 2.964924 3.067703 4.270522 4.687964 6.036506 35 H 4.858430 5.260361 6.671377 6.278331 6.992204 36 H 1.085505 2.130842 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733068 4.038157 2.675450 2.146507 42 H 2.751658 4.144001 6.479122 6.199313 7.343155 43 H 3.081661 4.108574 6.086776 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757673 11.381153 33 H 11.050497 12.173458 12.159534 11.018943 9.769878 34 H 6.968413 8.247940 8.695388 7.980254 6.649372 35 H 8.122279 8.979058 8.848434 7.833096 6.839032 36 H 6.261115 7.325513 7.309319 6.224359 4.934108 37 H 2.912922 4.246634 5.282462 5.310200 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716038 9.741267 8.657734 7.390708 43 H 8.486336 9.700914 9.954383 9.052014 7.739481 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092849 5.545542 6.112539 0.000000 35 H 9.976241 7.940895 7.014242 4.185934 0.000000 36 H 8.628586 6.877396 4.862717 3.975741 5.102265 37 H 6.624867 9.745704 9.765943 4.961057 7.463629 38 H 4.587227 11.773287 11.260077 6.861064 8.498187 39 H 2.673161 14.057185 13.151612 9.032923 9.902250 40 H 2.673733 13.235330 11.204419 8.595525 7.992980 41 H 4.601418 10.754048 8.888953 6.245449 6.144799 42 H 11.049359 5.193823 2.567973 4.796049 6.230224 43 H 11.315228 4.804198 3.524019 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610014 2.252484 0.000000 39 H 8.324505 4.699809 2.461204 0.000000 40 H 6.547600 6.332081 4.958371 4.300149 0.000000 41 H 4.131958 4.784578 4.295095 4.957958 2.484111 42 H 2.488560 7.486895 8.828680 10.682522 8.926444 43 H 3.233019 6.967307 8.513358 10.567592 9.494036 41 42 43 41 H 0.000000 42 H 6.576264 0.000000 43 H 7.116815 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968257854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000002 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2514 1768. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2173 365. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000575 -0.000000261 -0.000000678 2 9 -0.000000342 0.000000209 0.000000430 3 9 -0.000000749 0.000001418 0.000000502 4 8 0.000000287 0.000000930 -0.000000682 5 1 0.000000296 0.000001260 -0.000000859 6 7 -0.000000624 0.000002755 -0.000000314 7 7 0.000000156 0.000001943 -0.000000757 8 7 -0.000000282 0.000002036 -0.000000403 9 7 0.000000152 -0.000000552 0.000000062 10 7 0.000000344 -0.000003426 0.000000847 11 6 -0.000000200 0.000002488 -0.000000703 12 6 -0.000000472 0.000002361 -0.000000255 13 6 -0.000000142 0.000001478 -0.000000436 14 6 0.000000002 0.000000868 -0.000000344 15 6 -0.000000237 0.000000744 0.000000198 16 6 -0.000000190 0.000000481 0.000000062 17 6 -0.000000506 0.000000344 0.000000449 18 6 -0.000000814 0.000000510 0.000000900 19 6 -0.000000899 0.000000637 0.000000958 20 6 -0.000000722 0.000000986 0.000000478 21 6 -0.000000104 0.000000472 -0.000000185 22 6 0.000000240 -0.000000134 -0.000000226 23 6 0.000000666 -0.000000928 -0.000000538 24 6 0.000000438 -0.000001015 -0.000000168 25 6 0.000000419 -0.000001564 0.000000003 26 6 0.000000693 -0.000002003 -0.000000181 27 6 0.000000658 -0.000002620 -0.000000024 28 6 0.000000390 -0.000002496 0.000000444 29 6 0.000000158 -0.000002018 0.000000559 30 6 0.000000125 -0.000001542 0.000000459 31 6 0.000000343 -0.000003017 0.000000680 32 1 -0.000000099 0.000002629 -0.000000826 33 1 -0.000000727 0.000002435 0.000000058 34 1 0.000000070 0.000000378 -0.000000233 35 1 -0.000000946 0.000000078 0.000001182 36 1 -0.000000220 0.000000444 0.000000131 37 1 0.000000933 -0.000001223 -0.000000767 38 1 0.000000934 -0.000001975 -0.000000501 39 1 0.000000898 -0.000002857 -0.000000129 40 1 -0.000000137 -0.000002060 0.000000984 41 1 -0.000000113 -0.000001204 0.000000623 42 1 -0.000000354 0.000001490 -0.000000105 43 1 0.000000104 0.000001521 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003426 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000048 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 20 104 DE= -2.14D-11 DEPred=-2.17D-11 R= 9.85D-01 Trust test= 9.85D-01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00195 0.00218 0.00356 0.00914 0.01042 Eigenvalues --- 0.01320 0.01577 0.01594 0.01672 0.01807 Eigenvalues --- 0.01874 0.01914 0.01979 0.02044 0.02093 Eigenvalues --- 0.02117 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02212 0.02228 0.02257 0.02343 0.02445 Eigenvalues --- 0.02504 0.02532 0.02588 0.02603 0.02721 Eigenvalues --- 0.03060 0.03348 0.03581 0.04855 0.05365 Eigenvalues --- 0.05861 0.06277 0.06663 0.07124 0.07500 Eigenvalues --- 0.08407 0.08826 0.09206 0.10304 0.12250 Eigenvalues --- 0.13210 0.15156 0.15698 0.15825 0.15996 Eigenvalues --- 0.16005 0.16006 0.16023 0.16064 0.16324 Eigenvalues --- 0.16362 0.16822 0.17839 0.20621 0.21186 Eigenvalues --- 0.22010 0.22372 0.22817 0.22981 0.23833 Eigenvalues --- 0.23958 0.24354 0.24536 0.24793 0.24985 Eigenvalues --- 0.25697 0.25900 0.26176 0.27998 0.28772 Eigenvalues --- 0.29761 0.30033 0.30731 0.32258 0.32879 Eigenvalues --- 0.33276 0.33575 0.34363 0.34909 0.34966 Eigenvalues --- 0.35050 0.35277 0.35282 0.35394 0.35414 Eigenvalues --- 0.35439 0.35553 0.35644 0.35745 0.35999 Eigenvalues --- 0.36208 0.36826 0.38023 0.40094 0.42224 Eigenvalues --- 0.42512 0.44139 0.45580 0.45800 0.46510 Eigenvalues --- 0.46646 0.47803 0.48417 0.49325 0.49916 Eigenvalues --- 0.50984 0.51414 0.52595 0.53495 0.54380 Eigenvalues --- 0.55707 0.56826 0.57041 0.58777 0.62459 Eigenvalues --- 0.64865 0.68189 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.21197884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65595 0.34405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 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=-5.342719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602474 5.320585 7.275783 2 9 0 -1.119152 7.952048 3.828796 3 9 0 3.884861 9.618823 3.853074 4 8 0 3.103387 5.632189 4.900495 5 1 0 3.261713 5.388478 3.966746 6 7 0 5.284391 7.423976 0.958194 7 7 0 4.383100 6.024200 2.473713 8 7 0 4.961328 7.076810 3.091396 9 7 0 2.044156 7.546159 8.476810 10 7 0 -0.357429 9.391260 15.466285 11 6 0 4.599631 6.279304 1.195781 12 6 0 5.489938 7.900229 2.173459 13 6 0 4.931846 7.178736 4.542064 14 6 0 3.527089 6.935596 5.058856 15 6 0 2.413296 8.014041 4.917155 16 6 0 1.054577 7.524853 4.576893 17 6 0 0.110752 8.382455 4.145527 18 6 0 0.345743 9.813708 4.261797 19 6 0 1.634890 10.188168 4.203247 20 6 0 2.660073 9.353692 4.354604 21 6 0 3.056710 7.588226 6.290874 22 6 0 2.273416 6.928339 7.355949 23 6 0 0.972420 5.537708 8.855432 24 6 0 1.307090 6.770672 9.344714 25 6 0 0.949169 7.317501 10.667129 26 6 0 0.335756 6.520320 11.642482 27 6 0 -0.003984 7.049140 12.877416 28 6 0 0.273125 8.393228 13.154184 29 6 0 0.890740 9.198537 12.191435 30 6 0 1.224868 8.659427 10.958106 31 6 0 -0.076160 8.946293 14.435029 32 1 0 4.250971 5.616858 0.416937 33 1 0 5.997879 8.817144 2.434966 34 1 0 0.823172 6.473135 4.691292 35 1 0 -0.477170 10.450445 4.580996 36 1 0 3.682826 8.380611 6.688900 37 1 0 0.394884 4.755526 9.325777 38 1 0 0.127447 5.474641 11.443569 39 1 0 -0.477828 6.429098 13.629931 40 1 0 1.103617 10.238287 12.413216 41 1 0 1.703011 9.273216 10.204105 42 1 0 5.311354 8.158859 4.820302 43 1 0 5.575024 6.403477 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119918 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826983 4.935597 4.195360 0.000000 5 H 3.702351 5.077686 4.277505 0.977930 0.000000 6 N 7.608725 7.037370 3.893118 4.848610 4.157627 7 N 5.593463 5.985617 3.882293 2.771390 1.972510 8 N 5.645823 6.187247 2.863697 2.968453 2.550568 9 N 2.567242 5.636959 5.391017 4.192289 5.145747 10 N 9.353927 11.750860 12.365900 11.736430 12.702750 11 C 6.846059 6.514240 4.327180 4.047519 3.203412 12 C 6.913801 6.813434 2.889800 4.275086 3.806541 13 C 4.691552 6.141770 2.743157 2.421475 2.515026 14 C 3.350696 4.912614 2.963379 1.379664 1.912251 15 C 3.670867 3.696830 2.423448 2.479863 2.918332 16 C 3.527463 2.338214 3.594319 2.807938 3.131744 17 C 4.625882 1.340982 3.982215 4.133981 4.350220 18 C 5.554425 2.408150 3.567968 5.049519 5.307786 19 C 5.756291 3.567238 2.347157 4.837311 5.073411 20 C 5.090948 4.064926 1.349790 3.787362 4.029308 21 C 2.868282 4.861277 3.279029 2.400294 3.206631 22 C 1.743978 4.999831 4.701659 2.897949 3.851570 23 C 1.714468 5.955735 7.082471 4.493492 5.400220 24 C 2.543713 6.140656 6.701864 4.926856 5.886726 25 C 3.989449 7.172405 7.768251 6.382398 7.346027 26 C 4.702340 8.075908 9.103392 7.341863 8.292117 27 C 6.078397 9.161680 10.157025 8.677257 9.634450 28 C 6.764902 9.439065 10.052730 9.151891 10.117766 29 C 6.301485 8.690635 8.869593 8.412637 9.369288 30 C 4.984973 7.538029 7.647058 7.027636 7.982917 31 C 8.198680 10.703669 11.319000 10.583012 11.549215 32 H 7.358402 6.777323 5.287419 4.628118 3.692145 33 H 7.414784 7.303648 2.668064 4.959925 4.646365 34 H 2.935179 2.589152 4.468994 2.439331 2.765488 35 H 6.156481 2.686993 4.499865 6.011494 6.322978 36 H 3.746472 5.605609 3.100951 3.329860 4.066978 37 H 2.445412 6.536578 8.110615 5.261905 6.110527 38 H 4.423785 8.104093 9.429105 7.189775 8.107646 39 H 6.777289 9.939463 11.171139 9.469066 10.413654 40 H 7.129226 9.157503 9.021923 9.036382 9.976014 41 H 4.920210 7.096101 6.724248 6.583799 7.511683 42 H 5.276455 6.509781 2.258739 3.356429 3.550295 43 H 4.720337 6.964690 3.799636 2.590054 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619984 6.142708 0.000000 10 N 15.690286 14.234347 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192428 14.598428 13 C 3.609509 2.431492 1.454543 4.894485 12.337354 14 C 4.487990 2.871648 2.438828 3.775485 11.376922 15 C 4.925925 3.716181 3.271737 3.609200 10.993535 16 C 5.567449 4.213595 4.203587 4.023565 11.138048 17 C 6.151773 5.158418 5.132639 4.816374 11.375256 18 C 6.404285 5.818751 5.492183 5.078654 11.234477 19 C 5.611594 5.280395 4.688491 5.040937 11.465619 20 C 4.706002 4.194293 3.475005 4.543029 11.514174 21 C 5.781610 4.333151 3.758427 2.409430 9.954670 22 C 7.088222 5.394854 5.043146 1.300228 8.874959 23 C 9.193338 7.252292 7.176652 2.307781 7.766708 24 C 9.304808 7.565031 7.249218 1.377644 6.863800 25 C 10.633386 8.977559 8.575959 2.459426 5.388839 26 C 11.809302 10.034613 9.737899 3.740649 4.831591 27 C 13.045125 11.337286 10.973664 4.879267 3.508945 28 C 13.220984 11.686601 11.179084 5.072663 2.596050 29 C 12.191757 10.803107 10.192258 4.226010 3.509945 30 C 10.862979 9.428880 8.851607 2.840322 4.833520 31 C 14.583485 13.095674 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576351 16.185374 33 H 2.151938 3.226384 2.129343 7.331522 14.509819 34 H 5.894285 4.218089 4.477546 4.119749 11.225407 35 H 7.448476 6.903225 6.570965 5.474426 10.937355 36 H 6.026703 4.879637 4.034414 2.564795 9.715327 37 H 10.052082 8.029083 8.068970 3.350892 7.730579 38 H 11.846395 9.943385 9.782236 4.094706 5.635358 39 H 13.955854 12.175950 11.877065 5.844902 3.487277 40 H 12.514661 11.283051 10.572284 4.860808 3.489032 41 H 10.086270 8.803291 8.125974 2.466303 5.652423 42 H 3.931495 3.305284 2.069411 4.941663 12.123979 43 H 4.147422 2.789971 2.085687 5.107583 12.423507 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620609 1.516421 0.000000 15 C 4.651666 4.123899 2.679836 1.556810 0.000000 16 C 5.054772 5.058639 3.892842 2.587049 1.483643 17 C 5.768386 5.749542 4.984890 3.820854 2.456185 18 C 6.323609 5.872419 5.296600 4.363461 2.818346 19 C 5.754456 4.920986 4.476762 3.858977 2.417107 20 C 4.815798 3.857212 3.150640 2.663621 1.473781 21 C 5.482140 4.792812 2.596565 1.471410 1.575565 22 C 6.616660 6.176470 3.879162 2.616941 2.673206 23 C 8.507460 8.404656 6.080721 4.784810 4.870151 24 C 8.802692 8.378485 6.030822 4.829510 4.730004 25 C 10.203439 9.648864 7.307352 6.184193 5.974198 26 C 11.285934 10.868861 8.483719 7.328110 7.195652 27 C 12.579608 12.061602 9.687999 8.579700 8.374965 28 C 12.891499 12.166944 9.866473 8.845751 8.518966 29 C 11.965877 11.099463 8.883863 7.933783 7.525714 30 C 10.599859 9.794756 7.556437 6.563000 6.190475 31 C 14.291730 13.506361 11.228318 10.243969 9.882126 32 H 1.080276 3.135951 4.463152 4.879599 5.419916 33 H 3.151397 1.080335 2.874138 4.065689 4.433449 34 H 5.149545 5.491337 4.171491 2.767696 2.225735 35 H 7.391347 6.921432 6.321634 5.349449 3.795242 36 H 5.952342 4.887293 2.759250 2.183887 2.210240 37 H 9.278936 9.327614 7.024235 5.724511 5.841905 38 H 11.210044 10.980652 8.580033 7.379466 7.366664 39 H 13.431721 13.001123 10.602634 9.474134 9.315745 40 H 12.398650 11.382397 9.272067 8.418289 7.928018 41 H 9.924909 8.984274 6.846235 5.938460 5.481046 42 H 4.144446 2.665438 1.087237 2.176438 2.903290 43 H 3.897862 3.170907 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052070 3.624839 2.650158 22 C 3.092661 4.135019 4.649200 4.579708 3.878133 23 C 4.718198 5.569404 6.307011 6.611238 6.137374 24 C 4.833701 5.573205 6.001692 6.182346 5.779598 25 C 6.094676 6.660958 6.900975 7.105822 6.849908 26 C 7.172750 7.728034 8.082142 8.395420 8.157427 27 C 8.381262 8.833843 9.055056 9.369131 9.222066 28 C 8.656482 9.010127 9.005420 9.230140 9.168022 29 C 7.798033 8.124716 7.972115 8.083581 8.035580 30 C 6.483529 6.908633 6.851700 6.937816 6.793237 31 C 10.024066 10.306633 10.218858 10.447933 10.453129 32 H 5.582348 6.220315 6.902703 6.486670 5.656863 33 H 5.540225 6.145994 6.023047 4.903284 3.887652 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385027 4.368149 3.693206 2.727975 37 H 5.536810 6.330113 7.157619 7.569116 7.140503 38 H 7.225938 7.856022 8.393629 8.769947 8.468451 39 H 9.246969 9.701338 9.994788 10.366125 10.219167 40 H 8.292954 8.531387 8.197577 8.227293 8.255077 41 H 5.928132 6.327330 6.119259 6.070590 5.927825 42 H 4.310610 5.248959 5.263815 4.244436 2.945130 43 H 4.673817 5.869447 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309967 7.333525 9.053361 9.471162 10.902317 33 H 5.002873 6.454090 8.788192 8.598614 9.772764 34 H 2.964925 3.067705 4.270522 4.687968 6.036510 35 H 4.858425 5.260354 6.671364 6.278322 6.992196 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868875 5.068889 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751658 4.144002 6.479125 6.199314 7.343155 43 H 3.081659 4.108573 6.086778 6.124487 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629709 12.757679 11.381159 33 H 11.050493 12.173454 12.159530 11.018940 9.769874 34 H 6.968418 8.247946 8.695393 7.980259 6.649376 35 H 8.122273 8.979052 8.848426 7.833087 6.839022 36 H 6.261113 7.325512 7.309318 6.224359 4.934108 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716038 9.741267 8.657734 7.390709 43 H 8.486332 9.700909 9.954378 9.052009 7.739477 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092855 5.545550 6.112526 0.000000 35 H 9.976234 7.940923 7.014227 4.185935 0.000000 36 H 8.628585 6.877400 4.862714 3.975742 5.102259 37 H 6.624866 9.745703 9.765939 4.961055 7.463613 38 H 4.587227 11.773287 11.260072 6.861069 8.498182 39 H 2.673161 14.057186 13.151608 9.032929 9.902245 40 H 2.673733 13.235337 11.204415 8.595530 7.992970 41 H 4.601418 10.754055 8.888949 6.245453 6.144788 42 H 11.049359 5.193824 2.567973 4.796049 6.230220 43 H 11.315223 4.804195 3.524026 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610012 2.252486 0.000000 39 H 8.324503 4.699809 2.461204 0.000000 40 H 6.547600 6.332080 4.958371 4.300149 0.000000 41 H 4.131958 4.784577 4.295095 4.957958 2.484111 42 H 2.488561 7.486899 8.828680 10.682521 8.926445 43 H 3.233016 6.967311 8.513354 10.567587 9.494032 41 42 43 41 H 0.000000 42 H 6.576265 0.000000 43 H 7.116812 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967098669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1739 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2193 183. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000657 -0.000000282 -0.000000642 2 9 -0.000000343 0.000000201 0.000000441 3 9 -0.000000777 0.000001468 0.000000473 4 8 0.000000351 0.000000955 -0.000000813 5 1 0.000000256 0.000001236 -0.000000762 6 7 -0.000000390 0.000002715 -0.000000384 7 7 -0.000000178 0.000002167 -0.000000751 8 7 -0.000000101 0.000001908 -0.000000377 9 7 0.000000150 -0.000000526 -0.000000046 10 7 0.000000331 -0.000003415 0.000000872 11 6 -0.000000237 0.000002463 -0.000000637 12 6 -0.000000571 0.000002364 -0.000000225 13 6 -0.000000085 0.000001519 -0.000000441 14 6 -0.000000113 0.000000731 -0.000000241 15 6 -0.000000248 0.000000897 0.000000163 16 6 -0.000000169 0.000000496 0.000000084 17 6 -0.000000494 0.000000253 0.000000437 18 6 -0.000000775 0.000000506 0.000000881 19 6 -0.000000867 0.000000778 0.000000888 20 6 -0.000000796 0.000000857 0.000000569 21 6 0.000000014 0.000000465 -0.000000221 22 6 0.000000146 -0.000000100 -0.000000219 23 6 0.000000705 -0.000000959 -0.000000588 24 6 0.000000406 -0.000001008 -0.000000166 25 6 0.000000420 -0.000001541 0.000000005 26 6 0.000000710 -0.000002020 -0.000000167 27 6 0.000000682 -0.000002419 0.000000066 28 6 0.000000360 -0.000002491 0.000000512 29 6 0.000000058 -0.000002080 0.000000696 30 6 0.000000102 -0.000001549 0.000000458 31 6 0.000000402 -0.000003111 0.000000478 32 1 -0.000000144 0.000002653 -0.000000837 33 1 -0.000000682 0.000002408 0.000000069 34 1 0.000000059 0.000000401 -0.000000241 35 1 -0.000000963 0.000000068 0.000001163 36 1 -0.000000222 0.000000433 0.000000163 37 1 0.000000954 -0.000001238 -0.000000740 38 1 0.000000965 -0.000001998 -0.000000509 39 1 0.000000929 -0.000002849 -0.000000148 40 1 -0.000000156 -0.000002095 0.000000964 41 1 -0.000000103 -0.000001205 0.000000580 42 1 -0.000000354 0.000001453 -0.000000099 43 1 0.000000111 0.000001491 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000048 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 20 105 DE= 2.00D-11 DEPred=-5.34D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00206 0.00259 0.00337 0.00957 0.01048 Eigenvalues --- 0.01335 0.01587 0.01622 0.01666 0.01807 Eigenvalues --- 0.01873 0.01912 0.01984 0.02039 0.02093 Eigenvalues --- 0.02117 0.02146 0.02153 0.02186 0.02204 Eigenvalues --- 0.02212 0.02228 0.02251 0.02340 0.02447 Eigenvalues --- 0.02505 0.02548 0.02594 0.02617 0.02716 Eigenvalues --- 0.03149 0.03355 0.03607 0.04758 0.05329 Eigenvalues --- 0.05848 0.06271 0.06644 0.07100 0.07444 Eigenvalues --- 0.08396 0.08851 0.09174 0.10269 0.12368 Eigenvalues --- 0.13147 0.15174 0.15704 0.15838 0.15992 Eigenvalues --- 0.16001 0.16005 0.16007 0.16035 0.16298 Eigenvalues --- 0.16330 0.16752 0.17879 0.20800 0.21252 Eigenvalues --- 0.22012 0.22439 0.22807 0.22972 0.23864 Eigenvalues --- 0.23962 0.24227 0.24465 0.24799 0.24979 Eigenvalues --- 0.25597 0.25724 0.26065 0.28172 0.28795 Eigenvalues --- 0.29875 0.30191 0.30549 0.32277 0.32987 Eigenvalues --- 0.33300 0.33743 0.34311 0.34926 0.34976 Eigenvalues --- 0.35047 0.35261 0.35284 0.35384 0.35424 Eigenvalues --- 0.35439 0.35528 0.35640 0.35745 0.36002 Eigenvalues --- 0.36198 0.36999 0.38083 0.39869 0.42185 Eigenvalues --- 0.42508 0.44516 0.45743 0.46047 0.46139 Eigenvalues --- 0.46614 0.47693 0.48019 0.48890 0.49936 Eigenvalues --- 0.51021 0.51492 0.52582 0.53467 0.54208 Eigenvalues --- 0.55624 0.56878 0.56995 0.58797 0.62364 Eigenvalues --- 0.64882 0.68282 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.77577933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05518193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 0.00000 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2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.869166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602506 5.320568 7.275798 2 9 0 -1.119145 7.952041 3.828809 3 9 0 3.884871 9.618818 3.853087 4 8 0 3.103390 5.632182 4.900495 5 1 0 3.261696 5.388481 3.966741 6 7 0 5.284387 7.423993 0.958189 7 7 0 4.383052 6.024231 2.473696 8 7 0 4.961319 7.076815 3.091389 9 7 0 2.044162 7.546155 8.476812 10 7 0 -0.357461 9.391278 15.466268 11 6 0 4.599589 6.279343 1.195766 12 6 0 5.489953 7.900226 2.173459 13 6 0 4.931850 7.178725 4.542058 14 6 0 3.527095 6.935588 5.058858 15 6 0 2.413303 8.014036 4.917164 16 6 0 1.054584 7.524848 4.576906 17 6 0 0.110759 8.382449 4.145536 18 6 0 0.345751 9.813702 4.261800 19 6 0 1.634898 10.188163 4.203250 20 6 0 2.660080 9.353687 4.354612 21 6 0 3.056724 7.588216 6.290879 22 6 0 2.273431 6.928330 7.355955 23 6 0 0.972447 5.537695 8.855444 24 6 0 1.307101 6.770666 9.344718 25 6 0 0.949171 7.317500 10.667129 26 6 0 0.335756 6.520322 11.642483 27 6 0 -0.003993 7.049147 12.877413 28 6 0 0.273109 8.393237 13.154175 29 6 0 0.890726 9.198543 12.191425 30 6 0 1.224862 8.659429 10.958101 31 6 0 -0.076185 8.946307 14.435015 32 1 0 4.250902 5.616917 0.416916 33 1 0 5.997926 8.817121 2.434975 34 1 0 0.823177 6.473131 4.691312 35 1 0 -0.477163 10.450440 4.580994 36 1 0 3.682843 8.380600 6.688903 37 1 0 0.394919 4.755510 9.325794 38 1 0 0.127452 5.474641 11.443574 39 1 0 -0.477838 6.429107 13.629928 40 1 0 1.103597 10.238295 12.413202 41 1 0 1.703006 9.273216 10.204099 42 1 0 5.311366 8.158843 4.820303 43 1 0 5.575026 6.403458 4.967567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119939 0.000000 3 F 5.949713 5.274363 0.000000 4 O 2.826981 4.935591 4.195360 0.000000 5 H 3.702348 5.077661 4.277502 0.977930 0.000000 6 N 7.608733 7.037365 3.893114 4.848619 4.157640 7 N 5.593457 5.985562 3.882262 2.771388 1.972511 8 N 5.645822 6.187232 2.863687 2.968456 2.550575 9 N 2.567242 5.636948 5.391008 4.192291 5.145745 10 N 9.353927 11.750831 12.365885 11.736433 12.702748 11 C 6.846061 6.514196 4.327156 4.047524 3.203419 12 C 6.913808 6.813446 2.889810 4.275095 3.806554 13 C 4.691546 6.141765 2.743155 2.421474 2.515030 14 C 3.350694 4.912611 2.963378 1.379664 1.912250 15 C 3.670874 3.696829 2.423447 2.479864 2.918324 16 C 3.527476 2.338213 3.594321 2.807935 3.131727 17 C 4.625901 1.340982 3.982217 4.133977 4.350197 18 C 5.554446 2.408149 3.567968 5.049516 5.307766 19 C 5.756307 3.567240 2.347156 4.837311 5.073397 20 C 5.090956 4.064926 1.349790 3.787362 4.029298 21 C 2.868282 4.861279 3.279024 2.400295 3.206629 22 C 1.743979 4.999832 4.701654 2.897950 3.851568 23 C 1.714468 5.955744 7.082468 4.493492 5.400217 24 C 2.543713 6.140650 6.701856 4.926857 5.886724 25 C 3.989449 7.172391 7.768241 6.382399 7.346025 26 C 4.702340 8.075894 9.103383 7.341866 8.292117 27 C 6.078397 9.161661 10.157014 8.677260 9.634449 28 C 6.764903 9.439041 10.052717 9.151894 10.117765 29 C 6.301485 8.690611 8.869578 8.412638 9.369286 30 C 4.984973 7.538009 7.647045 7.027637 7.982914 31 C 8.198681 10.703642 11.318985 10.583014 11.549214 32 H 7.358403 6.777257 5.287387 4.628120 3.692150 33 H 7.414794 7.303686 2.668101 4.959936 4.646379 34 H 2.935188 2.589151 4.468997 2.439328 2.765473 35 H 6.156507 2.686991 4.499865 6.011493 6.322959 36 H 3.746470 5.605613 3.100944 3.329861 4.066978 37 H 2.445412 6.536593 8.110613 5.261905 6.110525 38 H 4.423786 8.104084 9.429098 7.189778 8.107647 39 H 6.777290 9.939444 11.171128 9.469070 10.413655 40 H 7.129226 9.157475 9.021906 9.036383 9.976011 41 H 4.920210 7.096081 6.724233 6.583799 7.511678 42 H 5.276447 6.509785 2.258743 3.356428 3.550299 43 H 4.720327 6.964683 3.799636 2.590048 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619974 6.142709 0.000000 10 N 15.690284 14.234339 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819761 15.424128 12 C 1.321338 2.198801 1.341661 7.192434 14.598434 13 C 3.609509 2.431492 1.454543 4.894490 12.337365 14 C 4.487995 2.871636 2.438828 3.775485 11.376923 15 C 4.925926 3.716149 3.271731 3.609193 10.993523 16 C 5.567452 4.213555 4.203579 4.023553 11.138027 17 C 6.151767 5.158364 5.132624 4.816366 11.375234 18 C 6.404270 5.818694 5.492165 5.078651 11.234459 19 C 5.611579 5.280344 4.688475 5.040935 11.465605 20 C 4.705995 4.194251 3.474993 4.543023 11.514160 21 C 5.781611 4.333137 3.758424 2.409430 9.954670 22 C 7.088226 5.394844 5.043145 1.300228 8.874958 23 C 9.193345 7.252286 7.176652 2.307780 7.766708 24 C 9.304811 7.565024 7.249218 1.377644 6.863800 25 C 10.633388 8.977551 8.575961 2.459426 5.388839 26 C 11.809306 10.034608 9.737902 3.740650 4.831591 27 C 13.045128 11.337281 10.973667 4.879267 3.508944 28 C 13.220984 11.686593 11.179086 5.072663 2.596050 29 C 12.191755 10.803095 10.192258 4.226009 3.509945 30 C 10.862977 9.428868 8.851607 2.840321 4.833521 31 C 14.583484 13.095666 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576339 16.185358 33 H 2.151938 3.226383 2.129342 7.331535 14.509831 34 H 5.894297 4.218061 4.477544 4.119733 11.225381 35 H 7.448460 6.903167 6.570948 5.474426 10.937337 36 H 6.026701 4.879625 4.034410 2.564798 9.715331 37 H 10.052090 8.029078 8.068970 3.350892 7.730579 38 H 11.846402 9.943384 9.782241 4.094707 5.635358 39 H 13.955859 12.175947 11.877069 5.844903 3.487276 40 H 12.514656 11.283037 10.572283 4.860807 3.489032 41 H 10.086265 8.803276 8.125972 2.466302 5.652424 42 H 3.931495 3.305283 2.069411 4.941666 12.123987 43 H 4.147418 2.789983 2.085688 5.107598 12.423534 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062559 3.620617 1.516421 0.000000 15 C 4.651646 4.123911 2.679837 1.556810 0.000000 16 C 5.054746 5.058653 3.892840 2.587048 1.483643 17 C 5.768344 5.749552 4.984886 3.820852 2.456185 18 C 6.323559 5.872425 5.296598 4.363461 2.818346 19 C 5.754409 4.920991 4.476762 3.858978 2.417109 20 C 4.815765 3.857221 3.150640 2.663621 1.473780 21 C 5.482131 4.792818 2.596566 1.471410 1.575565 22 C 6.616655 6.176477 3.879163 2.616941 2.673205 23 C 8.507460 8.404662 6.080720 4.784809 4.870152 24 C 8.802687 8.378491 6.030826 4.829510 4.729999 25 C 10.203433 9.648871 7.307358 6.184193 5.974190 26 C 11.285931 10.868869 8.483726 7.328111 7.195645 27 C 12.579605 12.061609 9.688007 8.579701 8.374957 28 C 12.891491 12.166949 9.866482 8.845752 8.518955 29 C 11.965865 11.099467 8.883871 7.933784 7.525702 30 C 10.599848 9.794760 7.556444 6.563000 6.190464 31 C 14.291721 13.506366 11.228328 10.243970 9.882114 32 H 1.080276 3.135951 4.463153 4.879592 5.419887 33 H 3.151397 1.080335 2.874137 4.065702 4.433478 34 H 5.149532 5.491355 4.171490 2.767693 2.225735 35 H 7.391294 6.921437 6.321634 5.349450 3.795243 36 H 5.952333 4.887294 2.759251 2.183887 2.210241 37 H 9.278937 9.327621 7.024232 5.724509 5.841908 38 H 11.210046 10.980661 8.580039 7.379467 7.366660 39 H 13.431719 13.001131 10.602642 9.474136 9.315737 40 H 12.398634 11.382400 9.272076 8.418289 7.928004 41 H 9.924894 8.984277 6.846241 5.938459 5.481034 42 H 4.144444 2.665438 1.087237 2.176438 2.903294 43 H 3.897867 3.170898 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636338 3.729880 4.052076 3.624845 2.650159 22 C 3.092658 4.135021 4.649207 4.579714 3.878133 23 C 4.718200 5.569413 6.307024 6.611248 6.137377 24 C 4.833693 5.573201 6.001693 6.182348 5.779595 25 C 6.094663 6.660947 6.900969 7.105818 6.849901 26 C 7.172737 7.728024 8.082137 8.395416 8.157421 27 C 8.381246 8.833829 9.055047 9.369124 9.222057 28 C 8.656463 9.010108 9.005406 9.230130 9.168011 29 C 7.798013 8.124696 7.972100 8.083569 8.035567 30 C 6.483511 6.908616 6.851688 6.937807 6.793226 31 C 10.024046 10.306612 10.218841 10.447920 10.453116 32 H 5.582309 6.220254 6.902633 6.486608 5.656819 33 H 5.540259 6.146030 6.023084 4.903322 3.887688 34 H 1.082934 2.109717 3.401739 3.833869 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368157 3.693215 2.727977 37 H 5.536815 6.330126 7.157636 7.569129 7.140507 38 H 7.225929 7.856016 8.393628 8.769947 8.468447 39 H 9.246955 9.701324 9.994779 10.366119 10.219158 40 H 8.292932 8.531365 8.197558 8.227278 8.255062 41 H 5.928114 6.327313 6.119247 6.070581 5.927813 42 H 4.310613 5.248963 5.263821 4.244444 2.945137 43 H 4.673813 5.869442 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309954 7.333516 9.053359 9.471154 10.902306 33 H 5.002887 6.454103 8.788203 8.598626 9.772776 34 H 2.964922 3.067697 4.270518 4.687953 6.036491 35 H 4.858434 5.260365 6.671383 6.278328 6.992194 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292702 4.840152 2.723309 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733068 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479120 6.199315 7.343158 43 H 3.081664 4.108578 6.086778 6.124498 7.397230 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922998 13.244599 13.629695 12.757661 11.381141 33 H 11.050505 12.173466 12.159542 11.018952 9.769887 34 H 6.968400 8.247925 8.695369 7.980235 6.649353 35 H 8.122271 8.979045 8.848414 7.833073 6.839013 36 H 6.261116 7.325516 7.309322 6.224363 4.934112 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716043 9.741273 8.657741 7.390715 43 H 8.486349 9.700929 9.954401 9.052033 7.739498 31 32 33 34 35 31 C 0.000000 32 H 15.043790 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092830 5.545526 6.112558 0.000000 35 H 9.976218 7.940849 7.014264 4.185934 0.000000 36 H 8.628590 6.877388 4.862722 3.975739 5.102271 37 H 6.624867 9.745703 9.765949 4.961054 7.463637 38 H 4.587227 11.773287 11.260084 6.861055 8.498185 39 H 2.673160 14.057181 13.151620 9.032909 9.902239 40 H 2.673733 13.235314 11.204428 8.595504 7.992952 41 H 4.601418 10.754033 8.888962 6.245430 6.144778 42 H 11.049366 5.193822 2.567973 4.796050 6.230229 43 H 11.315248 4.804204 3.524009 4.760382 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252484 0.000000 39 H 8.324507 4.699809 2.461204 0.000000 40 H 6.547605 6.332081 4.958371 4.300149 0.000000 41 H 4.131962 4.784578 4.295095 4.957958 2.484111 42 H 2.488560 7.486894 8.828682 10.682526 8.926452 43 H 3.233024 6.967308 8.513368 10.567607 9.494057 41 42 43 41 H 0.000000 42 H 6.576271 0.000000 43 H 7.116833 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266067 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3975505752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000035 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3267 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1767 1270. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000552 -0.000000212 -0.000000682 2 9 -0.000000394 0.000000222 0.000000415 3 9 -0.000000788 0.000001386 0.000000529 4 8 0.000000216 0.000000948 -0.000000568 5 1 0.000000337 0.000001268 -0.000000915 6 7 -0.000000732 0.000002748 -0.000000264 7 7 0.000000303 0.000001811 -0.000000791 8 7 -0.000000290 0.000002061 -0.000000394 9 7 0.000000205 -0.000000566 0.000000077 10 7 0.000000377 -0.000003446 0.000000844 11 6 -0.000000146 0.000002476 -0.000000746 12 6 -0.000000511 0.000002478 -0.000000318 13 6 -0.000000190 0.000001478 -0.000000409 14 6 0.000000039 0.000000919 -0.000000371 15 6 -0.000000322 0.000000706 0.000000257 16 6 -0.000000137 0.000000472 0.000000060 17 6 -0.000000406 0.000000320 0.000000450 18 6 -0.000000934 0.000000556 0.000000908 19 6 -0.000000965 0.000000676 0.000000986 20 6 -0.000000520 0.000000889 0.000000466 21 6 -0.000000153 0.000000470 -0.000000234 22 6 0.000000276 -0.000000109 -0.000000270 23 6 0.000000579 -0.000000968 -0.000000521 24 6 0.000000482 -0.000001009 -0.000000155 25 6 0.000000399 -0.000001608 0.000000016 26 6 0.000000691 -0.000002019 -0.000000172 27 6 0.000000672 -0.000002869 -0.000000109 28 6 0.000000431 -0.000002464 0.000000408 29 6 0.000000229 -0.000001939 0.000000370 30 6 0.000000119 -0.000001474 0.000000469 31 6 0.000000256 -0.000002922 0.000000868 32 1 -0.000000050 0.000002617 -0.000000793 33 1 -0.000000745 0.000002432 0.000000044 34 1 0.000000076 0.000000425 -0.000000243 35 1 -0.000000930 0.000000077 0.000001171 36 1 -0.000000243 0.000000414 0.000000118 37 1 0.000000930 -0.000001218 -0.000000773 38 1 0.000000948 -0.000001955 -0.000000477 39 1 0.000000907 -0.000002877 -0.000000085 40 1 -0.000000154 -0.000002024 0.000000994 41 1 -0.000000154 -0.000001199 0.000000641 42 1 -0.000000357 0.000001487 -0.000000116 43 1 0.000000098 0.000001540 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003446 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000095 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 20 106 DE= 5.46D-12 DEPred=-1.87D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00152 0.00228 0.00349 0.00976 0.01056 Eigenvalues --- 0.01327 0.01589 0.01596 0.01659 0.01808 Eigenvalues --- 0.01874 0.01917 0.01977 0.02049 0.02093 Eigenvalues --- 0.02118 0.02146 0.02152 0.02185 0.02203 Eigenvalues --- 0.02210 0.02229 0.02254 0.02364 0.02458 Eigenvalues --- 0.02505 0.02535 0.02583 0.02601 0.02775 Eigenvalues --- 0.03067 0.03358 0.03587 0.04875 0.05337 Eigenvalues --- 0.05858 0.06270 0.06678 0.07151 0.07544 Eigenvalues --- 0.08402 0.08982 0.09196 0.10408 0.12204 Eigenvalues --- 0.13279 0.15249 0.15753 0.15833 0.15991 Eigenvalues --- 0.16000 0.16006 0.16015 0.16037 0.16318 Eigenvalues --- 0.16385 0.16986 0.17845 0.20757 0.21213 Eigenvalues --- 0.22011 0.22390 0.22846 0.22998 0.23853 Eigenvalues --- 0.23966 0.24364 0.24557 0.24812 0.24978 Eigenvalues --- 0.25733 0.25895 0.26144 0.28135 0.28835 Eigenvalues --- 0.29909 0.30326 0.30647 0.32273 0.32916 Eigenvalues --- 0.33305 0.33694 0.34336 0.34920 0.34970 Eigenvalues --- 0.35050 0.35277 0.35282 0.35405 0.35424 Eigenvalues --- 0.35440 0.35547 0.35647 0.35745 0.36001 Eigenvalues --- 0.36195 0.36850 0.38126 0.39853 0.42169 Eigenvalues --- 0.42510 0.44290 0.45735 0.45918 0.46502 Eigenvalues --- 0.46634 0.47770 0.48346 0.49295 0.49751 Eigenvalues --- 0.51056 0.51590 0.52586 0.53652 0.54433 Eigenvalues --- 0.55721 0.56879 0.57459 0.58819 0.62378 Eigenvalues --- 0.64859 0.68186 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.61967824D-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: 0.37035 0.62965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 -0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 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-0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.832630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602482 5.320582 7.275788 2 9 0 -1.119150 7.952042 3.828791 3 9 0 3.884863 9.618822 3.853077 4 8 0 3.103386 5.632188 4.900495 5 1 0 3.261708 5.388480 3.966746 6 7 0 5.284395 7.423980 0.958195 7 7 0 4.383086 6.024210 2.473710 8 7 0 4.961326 7.076813 3.091396 9 7 0 2.044154 7.546160 8.476810 10 7 0 -0.357430 9.391262 15.466286 11 6 0 4.599622 6.279316 1.195778 12 6 0 5.489945 7.900228 2.173461 13 6 0 4.931846 7.178734 4.542064 14 6 0 3.527088 6.935595 5.058857 15 6 0 2.413295 8.014040 4.917156 16 6 0 1.054578 7.524851 4.576894 17 6 0 0.110753 8.382451 4.145523 18 6 0 0.345743 9.813705 4.261788 19 6 0 1.634890 10.188165 4.203241 20 6 0 2.660073 9.353691 4.354603 21 6 0 3.056711 7.588225 6.290875 22 6 0 2.273417 6.928338 7.355950 23 6 0 0.972427 5.537705 8.855436 24 6 0 1.307091 6.770671 9.344715 25 6 0 0.949169 7.317501 10.667130 26 6 0 0.335753 6.520322 11.642482 27 6 0 -0.003988 7.049142 12.877416 28 6 0 0.273123 8.393229 13.154185 29 6 0 0.890741 9.198537 12.191436 30 6 0 1.224870 8.659427 10.958108 31 6 0 -0.076161 8.946294 14.435029 32 1 0 4.250954 5.616876 0.416933 33 1 0 5.997897 8.817136 2.434971 34 1 0 0.823173 6.473134 4.691297 35 1 0 -0.477172 10.450442 4.580981 36 1 0 3.682827 8.380610 6.688901 37 1 0 0.394895 4.755521 9.325783 38 1 0 0.127442 5.474643 11.443569 39 1 0 -0.477833 6.429101 13.629930 40 1 0 1.103620 10.238286 12.413217 41 1 0 1.703014 9.273215 10.204107 42 1 0 5.311355 8.158857 4.820304 43 1 0 5.575023 6.403474 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826982 4.935594 4.195359 0.000000 5 H 3.702351 5.077676 4.277504 0.977930 0.000000 6 N 7.608728 7.037368 3.893118 4.848613 4.157632 7 N 5.593461 5.985597 3.882282 2.771389 1.972511 8 N 5.645823 6.187242 2.863694 2.968454 2.550570 9 N 2.567242 5.636960 5.391015 4.192289 5.145746 10 N 9.353927 11.750866 12.365898 11.736431 12.702749 11 C 6.846060 6.514224 4.327172 4.047521 3.203415 12 C 6.913804 6.813438 2.889804 4.275089 3.806546 13 C 4.691550 6.141767 2.743156 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918330 16 C 3.527468 2.338213 3.594320 2.807937 3.131739 17 C 4.625890 1.340982 3.982215 4.133979 4.350211 18 C 5.554435 2.408149 3.567968 5.049518 5.307779 19 C 5.756298 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861279 3.279027 2.400295 3.206630 22 C 1.743978 4.999833 4.701657 2.897950 3.851570 23 C 1.714468 5.955744 7.082471 4.493492 5.400219 24 C 2.543713 6.140660 6.701862 4.926856 5.886725 25 C 3.989449 7.172410 7.768249 6.382398 7.346026 26 C 4.702340 8.075911 9.103390 7.341864 8.292117 27 C 6.078397 9.161683 10.157023 8.677258 9.634449 28 C 6.764903 9.439070 10.052728 9.151892 10.117766 29 C 6.301485 8.690642 8.869590 8.412637 9.369288 30 C 4.984973 7.538036 7.647056 7.027636 7.982916 31 C 8.198681 10.703674 11.318997 10.583012 11.549215 32 H 7.358403 6.777300 5.287408 4.628118 3.692146 33 H 7.414788 7.303661 2.668078 4.959929 4.646370 34 H 2.935182 2.589151 4.468995 2.439329 2.765484 35 H 6.156494 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605612 3.100949 3.329860 4.066978 37 H 2.445412 6.536590 8.110615 5.261905 6.110527 38 H 4.423785 8.104094 9.429103 7.189776 8.107646 39 H 6.777289 9.939466 11.171136 9.469067 10.413654 40 H 7.129226 9.157510 9.021920 9.036382 9.976014 41 H 4.920210 7.096109 6.724246 6.583799 7.511682 42 H 5.276452 6.509782 2.258740 3.356428 3.550296 43 H 4.720333 6.964687 3.799635 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142708 0.000000 10 N 15.690286 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598430 13 C 3.609509 2.431492 1.454543 4.894486 12.337355 14 C 4.487993 2.871644 2.438828 3.775485 11.376922 15 C 4.925927 3.716171 3.271736 3.609199 10.993534 16 C 5.567451 4.213582 4.203585 4.023563 11.138047 17 C 6.151772 5.158399 5.132634 4.816376 11.375261 18 C 6.404280 5.818731 5.492177 5.078659 11.234486 19 C 5.611589 5.280377 4.688485 5.040941 11.465625 20 C 4.706000 4.194279 3.475001 4.543029 11.514175 21 C 5.781611 4.333147 3.758426 2.409430 9.954670 22 C 7.088224 5.394851 5.043146 1.300228 8.874959 23 C 9.193341 7.252290 7.176652 2.307780 7.766708 24 C 9.304809 7.565029 7.249218 1.377644 6.863800 25 C 10.633388 8.977556 8.575959 2.459426 5.388839 26 C 11.809304 10.034611 9.737900 3.740650 4.831591 27 C 13.045127 11.337284 10.973664 4.879267 3.508944 28 C 13.220985 11.686598 11.179084 5.072663 2.596050 29 C 12.191757 10.803102 10.192257 4.226009 3.509945 30 C 10.862980 9.428876 8.851606 2.840322 4.833521 31 C 14.583486 13.095671 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129342 7.331527 14.509823 34 H 5.894291 4.218081 4.477547 4.119745 11.225403 35 H 7.448470 6.903204 6.570959 5.474434 10.937370 36 H 6.026703 4.879632 4.034413 2.564796 9.715327 37 H 10.052085 8.029081 8.068970 3.350892 7.730579 38 H 11.846398 9.943385 9.782238 4.094707 5.635358 39 H 13.955856 12.175948 11.877066 5.844903 3.487277 40 H 12.514661 11.283046 10.572283 4.860807 3.489032 41 H 10.086270 8.803286 8.125973 2.466302 5.652424 42 H 3.931496 3.305284 2.069411 4.941663 12.123979 43 H 4.147420 2.789975 2.085687 5.107586 12.423510 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651661 4.123905 2.679837 1.556810 0.000000 16 C 5.054764 5.058644 3.892841 2.587048 1.483643 17 C 5.768372 5.749546 4.984888 3.820853 2.456185 18 C 6.323591 5.872421 5.296599 4.363462 2.818346 19 C 5.754439 4.920988 4.476762 3.858978 2.417108 20 C 4.815787 3.857216 3.150639 2.663621 1.473780 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176473 3.879161 2.616941 2.673206 23 C 8.507461 8.404658 6.080720 4.784810 4.870153 24 C 8.802691 8.378487 6.030822 4.829510 4.730004 25 C 10.203437 9.648867 7.307352 6.184193 5.974197 26 C 11.285933 10.868864 8.483720 7.328110 7.195651 27 C 12.579607 12.061605 9.688000 8.579700 8.374964 28 C 12.891497 12.166946 9.866474 8.845751 8.518965 29 C 11.965874 11.099464 8.883863 7.933783 7.525713 30 C 10.599857 9.794757 7.556437 6.563000 6.190475 31 C 14.291728 13.506363 11.228319 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149542 5.491344 4.171491 2.767694 2.225735 35 H 7.391328 6.921433 6.321634 5.349450 3.795243 36 H 5.952339 4.887293 2.759250 2.183887 2.210241 37 H 9.278937 9.327617 7.024233 5.724510 5.841907 38 H 11.210045 10.980656 8.580034 7.379466 7.366663 39 H 13.431721 13.001126 10.602636 9.474134 9.315744 40 H 12.398646 11.382397 9.272067 8.418288 7.928017 41 H 9.924905 8.984275 6.846234 5.938460 5.481046 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052074 3.624842 2.650158 22 C 3.092661 4.135022 4.649205 4.579713 3.878134 23 C 4.718201 5.569412 6.307021 6.611245 6.137377 24 C 4.833701 5.573210 6.001700 6.182352 5.779599 25 C 6.094676 6.660962 6.900983 7.105828 6.849909 26 C 7.172749 7.728037 8.082149 8.395424 8.157428 27 C 8.381261 8.833847 9.055063 9.369136 9.222066 28 C 8.656481 9.010132 9.005429 9.230146 9.168023 29 C 7.798033 8.124722 7.972125 8.083587 8.035581 30 C 6.483529 6.908639 6.851709 6.937823 6.793238 31 C 10.024065 10.306638 10.218867 10.447939 10.453130 32 H 5.582336 6.220294 6.902678 6.486649 5.656849 33 H 5.540238 6.146007 6.023060 4.903298 3.887666 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727977 37 H 5.536815 6.330123 7.157631 7.569125 7.140506 38 H 7.225936 7.856024 8.393634 8.769951 8.468451 39 H 9.246968 9.701340 9.994794 10.366129 10.219167 40 H 8.292954 8.531394 8.197588 8.227300 8.255078 41 H 5.928133 6.327337 6.119270 6.070598 5.927826 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869444 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333522 9.053361 9.471160 10.902314 33 H 5.002878 6.454095 8.788196 8.598618 9.772768 34 H 2.964923 3.067702 4.270522 4.687964 6.036506 35 H 4.858431 5.260362 6.671378 6.278334 6.992208 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751657 4.144001 6.479122 6.199313 7.343154 43 H 3.081660 4.108574 6.086776 6.124488 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757675 11.381154 33 H 11.050497 12.173458 12.159534 11.018943 9.769878 34 H 6.968413 8.247941 8.695389 7.980256 6.649373 35 H 8.122284 8.979064 8.848440 7.833102 6.839037 36 H 6.261114 7.325513 7.309318 6.224359 4.934108 37 H 2.912921 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716038 9.741266 8.657733 7.390708 43 H 8.486335 9.700912 9.954381 9.052012 7.739479 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092851 5.545543 6.112538 0.000000 35 H 9.976248 7.940897 7.014240 4.185934 0.000000 36 H 8.628586 6.877396 4.862717 3.975740 5.102267 37 H 6.624867 9.745704 9.765943 4.961056 7.463630 38 H 4.587227 11.773287 11.260077 6.861064 8.498191 39 H 2.673161 14.057185 13.151612 9.032924 9.902256 40 H 2.673733 13.235331 11.204419 8.595527 7.992987 41 H 4.601418 10.754050 8.888953 6.245450 6.144804 42 H 11.049358 5.193823 2.567973 4.796049 6.230224 43 H 11.315226 4.804198 3.524020 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610013 2.252484 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547600 6.332081 4.958371 4.300149 0.000000 41 H 4.131958 4.784578 4.295095 4.957958 2.484111 42 H 2.488560 7.486896 8.828680 10.682521 8.926443 43 H 3.233018 6.967308 8.513357 10.567590 9.494034 41 42 43 41 H 0.000000 42 H 6.576264 0.000000 43 H 7.116813 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967235903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2241 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 942 786. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000595 -0.000000256 -0.000000666 2 9 -0.000000328 0.000000206 0.000000444 3 9 -0.000000717 0.000001439 0.000000477 4 8 0.000000305 0.000000869 -0.000000736 5 1 0.000000269 0.000001276 -0.000000799 6 7 -0.000000507 0.000002787 -0.000000254 7 7 -0.000000026 0.000002003 -0.000000711 8 7 -0.000000212 0.000002041 -0.000000510 9 7 0.000000169 -0.000000532 -0.000000024 10 7 0.000000327 -0.000003427 0.000000819 11 6 -0.000000234 0.000002451 -0.000000687 12 6 -0.000000472 0.000002344 -0.000000210 13 6 -0.000000076 0.000001458 -0.000000430 14 6 -0.000000031 0.000000838 -0.000000359 15 6 -0.000000243 0.000000771 0.000000150 16 6 -0.000000205 0.000000470 0.000000066 17 6 -0.000000546 0.000000353 0.000000425 18 6 -0.000000744 0.000000457 0.000000901 19 6 -0.000000837 0.000000651 0.000000924 20 6 -0.000000871 0.000001047 0.000000511 21 6 -0.000000105 0.000000457 -0.000000084 22 6 0.000000236 -0.000000131 -0.000000199 23 6 0.000000702 -0.000000955 -0.000000567 24 6 0.000000424 -0.000001037 -0.000000202 25 6 0.000000428 -0.000001532 0.000000014 26 6 0.000000710 -0.000002021 -0.000000150 27 6 0.000000699 -0.000002470 0.000000047 28 6 0.000000368 -0.000002533 0.000000451 29 6 0.000000069 -0.000002060 0.000000658 30 6 0.000000106 -0.000001540 0.000000442 31 6 0.000000386 -0.000003048 0.000000620 32 1 -0.000000129 0.000002649 -0.000000847 33 1 -0.000000728 0.000002392 0.000000039 34 1 0.000000072 0.000000365 -0.000000232 35 1 -0.000000958 0.000000098 0.000001194 36 1 -0.000000214 0.000000467 0.000000126 37 1 0.000000936 -0.000001223 -0.000000766 38 1 0.000000963 -0.000002006 -0.000000503 39 1 0.000000928 -0.000002862 -0.000000142 40 1 -0.000000164 -0.000002062 0.000000960 41 1 -0.000000122 -0.000001191 0.000000589 42 1 -0.000000334 0.000001502 -0.000000095 43 1 0.000000113 0.000001498 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000025 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 20 107 DE= -3.59D-11 DEPred=-3.83D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00199 0.00227 0.00329 0.00964 0.01062 Eigenvalues --- 0.01349 0.01597 0.01622 0.01667 0.01808 Eigenvalues --- 0.01874 0.01914 0.01983 0.02046 0.02093 Eigenvalues --- 0.02118 0.02145 0.02153 0.02186 0.02204 Eigenvalues --- 0.02212 0.02230 0.02251 0.02351 0.02464 Eigenvalues --- 0.02505 0.02544 0.02587 0.02607 0.02732 Eigenvalues --- 0.03140 0.03357 0.03607 0.04777 0.05337 Eigenvalues --- 0.05854 0.06270 0.06649 0.07149 0.07445 Eigenvalues --- 0.08418 0.08853 0.09193 0.10339 0.12366 Eigenvalues --- 0.13183 0.15165 0.15743 0.15824 0.15986 Eigenvalues --- 0.16000 0.16006 0.16009 0.16038 0.16299 Eigenvalues --- 0.16352 0.16817 0.17893 0.20844 0.21264 Eigenvalues --- 0.22010 0.22412 0.22825 0.22968 0.23858 Eigenvalues --- 0.23982 0.24334 0.24532 0.24808 0.24975 Eigenvalues --- 0.25740 0.25774 0.26093 0.28182 0.28922 Eigenvalues --- 0.30005 0.30281 0.30714 0.32284 0.33026 Eigenvalues --- 0.33285 0.33789 0.34332 0.34935 0.34980 Eigenvalues --- 0.35053 0.35268 0.35287 0.35388 0.35419 Eigenvalues --- 0.35439 0.35532 0.35639 0.35742 0.36008 Eigenvalues --- 0.36187 0.36886 0.38220 0.39879 0.42146 Eigenvalues --- 0.42508 0.44412 0.45754 0.46161 0.46407 Eigenvalues --- 0.46673 0.47816 0.48383 0.49097 0.49851 Eigenvalues --- 0.51041 0.51591 0.52582 0.53521 0.54245 Eigenvalues --- 0.55659 0.56889 0.57236 0.58813 0.62233 Eigenvalues --- 0.64843 0.68200 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.23341967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99181811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 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2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 0.00000 0.00000 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3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000020 0.000004 NO Predicted change in Energy=-5.353813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602496 5.320574 7.275792 2 9 0 -1.119147 7.952056 3.828816 3 9 0 3.884872 9.618818 3.853082 4 8 0 3.103387 5.632183 4.900494 5 1 0 3.261697 5.388480 3.966741 6 7 0 5.284387 7.423984 0.958189 7 7 0 4.383063 6.024219 2.473699 8 7 0 4.961321 7.076810 3.091388 9 7 0 2.044163 7.546155 8.476811 10 7 0 -0.357462 9.391275 15.466268 11 6 0 4.599598 6.279328 1.195768 12 6 0 5.489949 7.900222 2.173457 13 6 0 4.931850 7.178724 4.542058 14 6 0 3.527094 6.935589 5.058857 15 6 0 2.413304 8.014037 4.917162 16 6 0 1.054583 7.524854 4.576905 17 6 0 0.110759 8.382459 4.145542 18 6 0 0.345755 9.813711 4.261812 19 6 0 1.634903 10.188168 4.203258 20 6 0 2.660084 9.353689 4.354612 21 6 0 3.056723 7.588217 6.290878 22 6 0 2.273429 6.928331 7.355953 23 6 0 0.972438 5.537699 8.855439 24 6 0 1.307100 6.770667 9.344716 25 6 0 0.949171 7.317499 10.667128 26 6 0 0.335773 6.520316 11.642488 27 6 0 -0.003976 7.049140 12.877418 28 6 0 0.273109 8.393235 13.154175 29 6 0 0.890709 9.198547 12.191419 30 6 0 1.224846 8.659433 10.958094 31 6 0 -0.076185 8.946304 14.435015 32 1 0 4.250917 5.616898 0.416920 33 1 0 5.997914 8.817122 2.434969 34 1 0 0.823175 6.473137 4.691306 35 1 0 -0.477155 10.450450 4.581014 36 1 0 3.682843 8.380600 6.688902 37 1 0 0.394904 4.755517 9.325785 38 1 0 0.127484 5.474631 11.443583 39 1 0 -0.477807 6.429095 13.629938 40 1 0 1.103567 10.238302 12.413191 41 1 0 1.702977 9.273225 10.204087 42 1 0 5.311366 8.158843 4.820300 43 1 0 5.575025 6.403458 4.967570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826980 4.935595 4.195360 0.000000 5 H 3.702348 5.077671 4.277502 0.977930 0.000000 6 N 7.608730 7.037372 3.893115 4.848616 4.157636 7 N 5.593457 5.985584 3.882271 2.771388 1.972511 8 N 5.645822 6.187241 2.863691 2.968455 2.550572 9 N 2.567242 5.636945 5.391012 4.192290 5.145745 10 N 9.353926 11.750821 12.365891 11.736432 12.702748 11 C 6.846059 6.514215 4.327163 4.047522 3.203417 12 C 6.913805 6.813447 2.889807 4.275092 3.806550 13 C 4.691548 6.141769 2.743157 2.421475 2.515029 14 C 3.350695 4.912613 2.963378 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918325 16 C 3.527471 2.338213 3.594321 2.807937 3.131732 17 C 4.625893 1.340982 3.982216 4.133980 4.350206 18 C 5.554436 2.408150 3.567968 5.049518 5.307773 19 C 5.756300 3.567239 2.347157 4.837311 5.073401 20 C 5.090953 4.064926 1.349790 3.787362 4.029301 21 C 2.868282 4.861278 3.279027 2.400295 3.206629 22 C 1.743978 4.999829 4.701656 2.897949 3.851568 23 C 1.714468 5.955736 7.082470 4.493491 5.400217 24 C 2.543713 6.140644 6.701859 4.926856 5.886723 25 C 3.989449 7.172385 7.768245 6.382398 7.346025 26 C 4.702340 8.075899 9.103387 7.341863 8.292116 27 C 6.078397 9.161663 10.157019 8.677258 9.634448 28 C 6.764902 9.439033 10.052722 9.151892 10.117764 29 C 6.301484 8.690592 8.869583 8.412638 9.369286 30 C 4.984973 7.537990 7.647049 7.027637 7.982914 31 C 8.198680 10.703633 11.318991 10.583013 11.549213 32 H 7.358401 6.777284 5.287397 4.628120 3.692148 33 H 7.414791 7.303678 2.668091 4.959933 4.646374 34 H 2.935186 2.589152 4.468995 2.439330 2.765477 35 H 6.156493 2.686993 4.499865 6.011493 6.322965 36 H 3.746471 5.605609 3.100947 3.329861 4.066978 37 H 2.445412 6.536581 8.110614 5.261904 6.110524 38 H 4.423786 8.104098 9.429102 7.189774 8.107644 39 H 6.777289 9.939453 11.171133 9.469067 10.413652 40 H 7.129225 9.157449 9.021911 9.036384 9.976012 41 H 4.920209 7.096052 6.724237 6.583801 7.511680 42 H 5.276450 6.509785 2.258743 3.356428 3.550298 43 H 4.720330 6.964687 3.799637 2.590050 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619977 6.142709 0.000000 10 N 15.690285 14.234341 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819763 15.424131 12 C 1.321338 2.198802 1.341661 7.192432 14.598434 13 C 3.609509 2.431492 1.454543 4.894489 12.337365 14 C 4.487993 2.871640 2.438828 3.775485 11.376923 15 C 4.925926 3.716158 3.271732 3.609195 10.993524 16 C 5.567452 4.213568 4.203582 4.023555 11.138026 17 C 6.151774 5.158385 5.132632 4.816362 11.375226 18 C 6.404281 5.818716 5.492174 5.078643 11.234446 19 C 5.611588 5.280362 4.688482 5.040930 11.465598 20 C 4.705998 4.194265 3.474997 4.543024 11.514160 21 C 5.781611 4.333142 3.758425 2.409430 9.954670 22 C 7.088224 5.394847 5.043146 1.300228 8.874958 23 C 9.193342 7.252287 7.176651 2.307781 7.766707 24 C 9.304810 7.565025 7.249218 1.377644 6.863800 25 C 10.633388 8.977553 8.575961 2.459426 5.388839 26 C 11.809303 10.034608 9.737899 3.740649 4.831591 27 C 13.045126 11.337281 10.973665 4.879266 3.508945 28 C 13.220985 11.686595 11.179087 5.072663 2.596050 29 C 12.191757 10.803100 10.192262 4.226010 3.509945 30 C 10.862979 9.428873 8.851610 2.840323 4.833520 31 C 14.583485 13.095669 12.551866 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576342 16.185362 33 H 2.151938 3.226384 2.129343 7.331532 14.509831 34 H 5.894292 4.218069 4.477545 4.119737 11.225384 35 H 7.448472 6.903189 6.570956 5.474414 10.937318 36 H 6.026702 4.879629 4.034412 2.564798 9.715332 37 H 10.052086 8.029079 8.068970 3.350892 7.730578 38 H 11.846397 9.943381 9.782235 4.094705 5.635358 39 H 13.955856 12.175945 11.877065 5.844901 3.487277 40 H 12.514660 11.283044 10.572289 4.860809 3.489032 41 H 10.086269 8.803283 8.125979 2.466305 5.652423 42 H 3.931495 3.305284 2.069411 4.941667 12.123990 43 H 4.147419 2.789980 2.085688 5.107594 12.423531 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062560 3.620614 1.516421 0.000000 15 C 4.651652 4.123908 2.679837 1.556809 0.000000 16 C 5.054755 5.058650 3.892842 2.587049 1.483643 17 C 5.768362 5.749553 4.984889 3.820853 2.456185 18 C 6.323581 5.872428 5.296599 4.363460 2.818345 19 C 5.754428 4.920993 4.476762 3.858977 2.417108 20 C 4.815777 3.857220 3.150640 2.663620 1.473781 21 C 5.482134 4.792817 2.596566 1.471410 1.575566 22 C 6.616657 6.176475 3.879163 2.616941 2.673205 23 C 8.507459 8.404660 6.080720 4.784810 4.870151 24 C 8.802688 8.378490 6.030825 4.829510 4.730000 25 C 10.203434 9.648869 7.307357 6.184193 5.974191 26 C 11.285931 10.868865 8.483722 7.328109 7.195648 27 C 12.579605 12.061606 9.688003 8.579700 8.374960 28 C 12.891493 12.166949 9.866482 8.845752 8.518956 29 C 11.965869 11.099470 8.883875 7.933785 7.525701 30 C 10.599852 9.794762 7.556448 6.563002 6.190463 31 C 14.291723 13.506367 11.228328 10.243971 9.882116 32 H 1.080276 3.135951 4.463153 4.879594 5.419896 33 H 3.151397 1.080335 2.874137 4.065698 4.433470 34 H 5.149535 5.491349 4.171491 2.767695 2.225735 35 H 7.391317 6.921440 6.321633 5.349448 3.795242 36 H 5.952336 4.887294 2.759251 2.183887 2.210240 37 H 9.278935 9.327618 7.024234 5.724510 5.841906 38 H 11.210043 10.980655 8.580030 7.379464 7.366664 39 H 13.431718 13.001127 10.602637 9.474134 9.315742 40 H 12.398640 11.382404 9.272082 8.418291 7.928002 41 H 9.924900 8.984282 6.846249 5.938463 5.481031 42 H 4.144445 2.665438 1.087237 2.176438 2.903294 43 H 3.897866 3.170901 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624841 2.650158 22 C 3.092658 4.135017 4.649199 4.579709 3.878132 23 C 4.718197 5.569405 6.307013 6.611241 6.137375 24 C 4.833693 5.573196 6.001684 6.182342 5.779594 25 C 6.094663 6.660942 6.900960 7.105812 6.849901 26 C 7.172743 7.728027 8.082136 8.395416 8.157424 27 C 8.381251 8.833830 9.055044 9.369123 9.222060 28 C 8.656463 9.010102 9.005395 9.230123 9.168011 29 C 7.798008 8.124682 7.972080 8.083556 8.035565 30 C 6.483505 6.908601 6.851668 6.937794 6.793223 31 C 10.024045 10.306605 10.218829 10.447913 10.453117 32 H 5.582322 6.220278 6.902661 6.486632 5.656835 33 H 5.540250 6.146022 6.023077 4.903313 3.887679 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368149 3.693208 2.727975 37 H 5.536811 6.330116 7.157623 7.569120 7.140504 38 H 7.225939 7.856026 8.393634 8.769951 8.468451 39 H 9.246963 9.701330 9.994782 10.366121 10.219163 40 H 8.292923 8.531344 8.197532 8.227261 8.255058 41 H 5.928102 6.327289 6.119216 6.070560 5.927806 42 H 4.310613 5.248963 5.263819 4.244441 2.945135 43 H 4.673815 5.869445 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488541 5.517928 4.953509 3.764532 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230997 32 H 6.309959 7.333519 9.053358 9.471156 10.902308 33 H 5.002884 6.454100 8.788200 8.598623 9.772774 34 H 2.964924 3.067700 4.270518 4.687957 6.036495 35 H 4.858426 5.260354 6.671368 6.278314 6.992178 36 H 1.085505 2.130842 4.485785 3.910165 4.942613 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292699 4.840150 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951294 6.156309 5.896649 4.634809 3.406415 41 H 4.470468 3.733070 4.038155 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199316 7.343160 43 H 3.081662 4.108576 6.086779 6.124495 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922998 13.244601 13.629698 12.757666 11.381146 33 H 11.050501 12.173463 12.159541 11.018954 9.769888 34 H 6.968409 8.247933 8.695373 7.980233 6.649351 35 H 8.122267 8.979038 8.848396 7.833044 6.838984 36 H 6.261114 7.325514 7.309322 6.224366 4.934115 37 H 2.912923 4.246635 5.282461 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716041 9.741275 8.657747 7.390721 43 H 8.486339 9.700920 9.954397 9.052035 7.739500 31 32 33 34 35 31 C 0.000000 32 H 15.043794 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092833 5.545533 6.112549 0.000000 35 H 9.976199 7.940880 7.014257 4.185934 0.000000 36 H 8.628590 6.877392 4.862721 3.975740 5.102260 37 H 6.624866 9.745702 9.765947 4.961052 7.463619 38 H 4.587227 11.773285 11.260077 6.861068 8.498189 39 H 2.673161 14.057181 13.151615 9.032920 9.902238 40 H 2.673733 13.235320 11.204432 8.595499 7.992914 41 H 4.601418 10.754040 8.888966 6.245423 6.144736 42 H 11.049368 5.193823 2.567973 4.796051 6.230225 43 H 11.315244 4.804202 3.524014 4.760384 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610010 2.252489 0.000000 39 H 8.324504 4.699810 2.461204 0.000000 40 H 6.547610 6.332078 4.958371 4.300149 0.000000 41 H 4.131969 4.784575 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828675 10.682522 8.926461 43 H 3.233022 6.967310 8.513353 10.567595 9.494063 41 42 43 41 H 0.000000 42 H 6.576282 0.000000 43 H 7.116841 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266066 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3975062093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000004 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2772 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2490 1746. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000612 -0.000000245 -0.000000629 2 9 -0.000000388 0.000000217 0.000000419 3 9 -0.000000795 0.000001449 0.000000478 4 8 0.000000312 0.000001110 -0.000000759 5 1 0.000000311 0.000001215 -0.000000792 6 7 -0.000000553 0.000002708 -0.000000374 7 7 0.000000113 0.000001929 -0.000000856 8 7 -0.000000127 0.000001995 -0.000000196 9 7 0.000000209 -0.000000560 0.000000007 10 7 0.000000368 -0.000003406 0.000000948 11 6 -0.000000158 0.000002567 -0.000000660 12 6 -0.000000629 0.000002395 -0.000000466 13 6 -0.000000220 0.000001566 -0.000000441 14 6 -0.000000125 0.000000580 -0.000000170 15 6 -0.000000292 0.000000963 0.000000251 16 6 -0.000000131 0.000000526 0.000000063 17 6 -0.000000358 0.000000119 0.000000507 18 6 -0.000000977 0.000000574 0.000000847 19 6 -0.000000920 0.000000997 0.000000904 20 6 -0.000000561 0.000000557 0.000000634 21 6 -0.000000018 0.000000489 -0.000000400 22 6 0.000000162 -0.000000082 -0.000000257 23 6 0.000000632 -0.000000983 -0.000000615 24 6 0.000000427 -0.000000965 -0.000000126 25 6 0.000000404 -0.000001569 -0.000000002 26 6 0.000000663 -0.000002029 -0.000000173 27 6 0.000000663 -0.000002442 0.000000049 28 6 0.000000377 -0.000002397 0.000000599 29 6 0.000000087 -0.000002106 0.000000692 30 6 0.000000123 -0.000001515 0.000000497 31 6 0.000000387 -0.000003178 0.000000317 32 1 -0.000000085 0.000002618 -0.000000783 33 1 -0.000000704 0.000002443 0.000000106 34 1 0.000000059 0.000000464 -0.000000255 35 1 -0.000000948 0.000000036 0.000001125 36 1 -0.000000245 0.000000388 0.000000178 37 1 0.000000954 -0.000001234 -0.000000729 38 1 0.000000940 -0.000001968 -0.000000518 39 1 0.000000914 -0.000002842 -0.000000152 40 1 -0.000000122 -0.000002122 0.000000974 41 1 -0.000000087 -0.000001224 0.000000588 42 1 -0.000000389 0.000001461 -0.000000111 43 1 0.000000115 0.000001501 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000084 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 20 108 DE= 2.27D-11 DEPred=-5.35D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00207 0.00226 0.00365 0.00933 0.01082 Eigenvalues --- 0.01338 0.01591 0.01592 0.01659 0.01808 Eigenvalues --- 0.01877 0.01916 0.01980 0.02050 0.02093 Eigenvalues --- 0.02118 0.02146 0.02153 0.02186 0.02203 Eigenvalues --- 0.02210 0.02228 0.02259 0.02349 0.02456 Eigenvalues --- 0.02505 0.02540 0.02580 0.02600 0.02763 Eigenvalues --- 0.03056 0.03359 0.03577 0.04866 0.05337 Eigenvalues --- 0.05861 0.06270 0.06674 0.07162 0.07491 Eigenvalues --- 0.08405 0.08834 0.09189 0.10305 0.12196 Eigenvalues --- 0.13278 0.15207 0.15703 0.15821 0.15995 Eigenvalues --- 0.16001 0.16005 0.16007 0.16033 0.16305 Eigenvalues --- 0.16378 0.16775 0.17878 0.20760 0.21185 Eigenvalues --- 0.22009 0.22387 0.22843 0.22978 0.23849 Eigenvalues --- 0.23964 0.24314 0.24500 0.24813 0.24979 Eigenvalues --- 0.25768 0.25872 0.26115 0.28064 0.28834 Eigenvalues --- 0.29893 0.30022 0.30666 0.32253 0.32887 Eigenvalues --- 0.33299 0.33641 0.34332 0.34926 0.34955 Eigenvalues --- 0.35045 0.35274 0.35285 0.35387 0.35414 Eigenvalues --- 0.35439 0.35537 0.35650 0.35745 0.36003 Eigenvalues --- 0.36194 0.36751 0.38208 0.40028 0.42210 Eigenvalues --- 0.42508 0.44202 0.45723 0.45934 0.46286 Eigenvalues --- 0.46646 0.47799 0.48178 0.49021 0.49695 Eigenvalues --- 0.50990 0.51605 0.52573 0.53622 0.54442 Eigenvalues --- 0.55636 0.56846 0.57632 0.58816 0.62251 Eigenvalues --- 0.64865 0.68005 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.38710078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06763549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 0.00000 0.00000 0.00001 0.00001 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 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0.00000 -2.56167 D41 2.45405 0.00000 0.00000 -0.00000 -0.00000 2.45405 D42 -0.06516 0.00000 0.00000 0.00000 0.00000 -0.06516 D43 0.07369 -0.00000 0.00000 0.00001 0.00001 0.07370 D44 2.66505 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39173 -0.00000 0.00000 0.00001 0.00001 -2.39172 D46 0.19963 -0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88225 0.00000 0.00000 0.00001 0.00001 -2.88224 D48 0.27400 0.00000 0.00000 0.00000 0.00000 0.27401 D49 -0.29369 0.00000 0.00000 0.00000 0.00000 -0.29368 D50 2.86256 -0.00000 0.00000 0.00000 0.00000 2.86256 D51 2.28231 0.00000 0.00000 0.00001 0.00001 2.28232 D52 -0.84463 0.00000 0.00000 0.00000 0.00000 -0.84462 D53 0.08565 0.00000 0.00000 -0.00001 -0.00001 0.08565 D54 3.07840 -0.00000 0.00000 -0.00001 -0.00001 3.07839 D55 -2.46150 0.00000 0.00000 -0.00000 -0.00000 -2.46150 D56 0.53125 -0.00000 0.00000 -0.00000 -0.00000 0.53125 D57 1.25642 -0.00000 0.00000 -0.00001 -0.00001 1.25642 D58 -2.03402 -0.00000 0.00000 -0.00001 -0.00001 -2.03402 D59 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1.18585 -0.00000 0.00000 -0.00003 -0.00003 1.18582 D78 -1.96861 -0.00000 0.00000 -0.00003 -0.00003 -1.96864 D79 -2.74629 -0.00000 0.00000 -0.00003 -0.00003 -2.74632 D80 0.38243 -0.00000 0.00000 -0.00003 -0.00003 0.38241 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00001 0.00001 -3.13903 D83 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D84 0.00759 0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01283 -0.00000 0.00000 -0.00004 -0.00004 -3.01288 D86 0.12959 -0.00000 0.00000 -0.00005 -0.00005 0.12954 D87 0.13710 -0.00000 0.00000 -0.00005 -0.00005 0.13705 D88 -3.00367 -0.00000 0.00000 -0.00005 -0.00005 -3.00372 D89 -3.13346 -0.00000 0.00000 -0.00001 -0.00001 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00001 -0.00001 0.01755 D91 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00001 0.00001 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D95 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Threshold Converged? Maximum Force 0.000000 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=-5.907643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602439 5.320599 7.275775 2 9 0 -1.119153 7.952018 3.828735 3 9 0 3.884848 9.618831 3.853082 4 8 0 3.103382 5.632195 4.900497 5 1 0 3.261734 5.388474 3.966757 6 7 0 5.284405 7.423980 0.958209 7 7 0 4.383147 6.024185 2.473733 8 7 0 4.961336 7.076819 3.091412 9 7 0 2.044137 7.546167 8.476809 10 7 0 -0.357357 9.391240 15.466322 11 6 0 4.599679 6.279288 1.195800 12 6 0 5.489926 7.900248 2.173473 13 6 0 4.931837 7.178752 4.542079 14 6 0 3.527076 6.935605 5.058859 15 6 0 2.413278 8.014044 4.917143 16 6 0 1.054568 7.524845 4.576868 17 6 0 0.110743 8.382436 4.145479 18 6 0 0.345722 9.813692 4.261738 19 6 0 1.634868 10.188164 4.203208 20 6 0 2.660052 9.353694 4.354590 21 6 0 3.056684 7.588236 6.290869 22 6 0 2.273389 6.928350 7.355944 23 6 0 0.972394 5.537719 8.855427 24 6 0 1.307072 6.770680 9.344713 25 6 0 0.949164 7.317503 10.667134 26 6 0 0.335718 6.520332 11.642474 27 6 0 -0.004004 7.049147 12.877416 28 6 0 0.273157 8.393220 13.154205 29 6 0 0.890804 9.198519 12.191469 30 6 0 1.224913 8.659415 10.958132 31 6 0 -0.076107 8.946277 14.435058 32 1 0 4.251046 5.616825 0.416959 33 1 0 5.997837 8.817180 2.434979 34 1 0 0.823168 6.473126 4.691271 35 1 0 -0.477204 10.450424 4.580912 36 1 0 3.682792 8.380627 6.688898 37 1 0 0.394861 4.755536 9.325774 38 1 0 0.127368 5.474665 11.443545 39 1 0 -0.477872 6.429112 13.629921 40 1 0 1.103721 10.238257 12.413265 41 1 0 1.703081 9.273196 10.204140 42 1 0 5.311333 8.158880 4.820317 43 1 0 5.575017 6.403500 4.967610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119913 0.000000 3 F 5.949707 5.274361 0.000000 4 O 2.826989 4.935590 4.195358 0.000000 5 H 3.702360 5.077693 4.277513 0.977930 0.000000 6 N 7.608726 7.037350 3.893125 4.848606 4.157624 7 N 5.593476 5.985638 3.882317 2.771396 1.972515 8 N 5.645830 6.187242 2.863703 2.968454 2.550566 9 N 2.567242 5.636995 5.391012 4.192290 5.145751 10 N 9.353929 11.750963 12.365899 11.736430 12.702754 11 C 6.846066 6.514246 4.327202 4.047519 3.203412 12 C 6.913800 6.813406 2.889791 4.275081 3.806536 13 C 4.691558 6.141765 2.743153 2.421476 2.515022 14 C 3.350700 4.912611 2.963377 1.379663 1.912252 15 C 3.670864 3.696829 2.423446 2.479863 2.918343 16 C 3.527458 2.338213 3.594320 2.807935 3.131756 17 C 4.625878 1.340981 3.982215 4.133977 4.350228 18 C 5.554425 2.408149 3.567966 5.049517 5.307795 19 C 5.756293 3.567241 2.347156 4.837313 5.073423 20 C 5.090945 4.064924 1.349790 3.787361 4.029317 21 C 2.868283 4.861281 3.279021 2.400294 3.206634 22 C 1.743979 4.999844 4.701652 2.897952 3.851575 23 C 1.714467 5.955757 7.082466 4.493496 5.400227 24 C 2.543714 6.140695 6.701859 4.926858 5.886732 25 C 3.989450 7.172465 7.768247 6.382399 7.346032 26 C 4.702340 8.075946 9.103387 7.341867 8.292123 27 C 6.078398 9.161734 10.157020 8.677260 9.634456 28 C 6.764904 9.439152 10.052728 9.151892 10.117771 29 C 6.301486 8.690743 8.869592 8.412635 9.369292 30 C 4.984974 7.538127 7.647057 7.027635 7.982921 31 C 8.198682 10.703765 11.318998 10.583012 11.549220 32 H 7.358412 6.777342 5.287447 4.628118 3.692146 33 H 7.414776 7.303602 2.668029 4.959917 4.646356 34 H 2.935173 2.589150 4.468995 2.439327 2.765501 35 H 6.156485 2.686988 4.499865 6.011494 6.322988 36 H 3.746473 5.605614 3.100940 3.329860 4.066979 37 H 2.445411 6.536603 8.110611 5.261910 6.110535 38 H 4.423786 8.104100 9.429099 7.189782 8.107654 39 H 6.777290 9.939504 11.171133 9.469071 10.413660 40 H 7.129227 9.157632 9.021923 9.036379 9.976017 41 H 4.920211 7.096218 6.724248 6.583795 7.511685 42 H 5.276458 6.509775 2.258730 3.356428 3.550291 43 H 4.720347 6.964686 3.799631 2.590056 2.717216 6 7 8 9 10 6 N 0.000000 7 N 2.251334 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188016 6.619993 6.142706 0.000000 10 N 15.690281 14.234353 13.666874 7.617399 0.000000 11 C 1.354850 1.321013 2.088108 7.819774 15.424145 12 C 1.321338 2.198802 1.341661 7.192418 14.598412 13 C 3.609510 2.431489 1.454543 4.894477 12.337332 14 C 4.487989 2.871658 2.438830 3.775484 11.376918 15 C 4.925922 3.716205 3.271741 3.609209 10.993555 16 C 5.567440 4.213620 4.203588 4.023586 11.138096 17 C 6.151756 5.158441 5.132635 4.816407 11.375337 18 C 6.404266 5.818773 5.492179 5.078692 11.234567 19 C 5.611583 5.280421 4.688492 5.040964 11.465679 20 C 4.705999 4.194318 3.475009 4.543038 11.514198 21 C 5.781608 4.333162 3.758427 2.409430 9.954669 22 C 7.088221 5.394865 5.043147 1.300228 8.874959 23 C 9.193338 7.252303 7.176654 2.307780 7.766711 24 C 9.304806 7.565042 7.249217 1.377644 6.863801 25 C 10.633385 8.977568 8.575956 2.459426 5.388839 26 C 11.809301 10.034623 9.737899 3.740651 4.831591 27 C 13.045124 11.337295 10.973662 4.879268 3.508944 28 C 13.220981 11.686609 11.179076 5.072663 2.596050 29 C 12.191753 10.803113 10.192246 4.226008 3.509945 30 C 10.862975 9.428887 8.851596 2.840319 4.833521 31 C 14.583481 13.095681 12.551853 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576362 16.185392 33 H 2.151938 3.226383 2.129341 7.331502 14.509788 34 H 5.894278 4.218113 4.477548 4.119767 11.225451 35 H 7.448455 6.903246 6.570962 5.474475 10.937476 36 H 6.026701 4.879644 4.034413 2.564789 9.715314 37 H 10.052083 8.029095 8.068973 3.350891 7.730583 38 H 11.846398 9.943398 9.782243 4.094710 5.635357 39 H 13.955854 12.175960 11.877065 5.844904 3.487276 40 H 12.514655 11.283056 10.572267 4.860805 3.489032 41 H 10.086264 8.803296 8.125958 2.466297 5.652424 42 H 3.931498 3.305285 2.069412 4.941651 12.123951 43 H 4.147424 2.789957 2.085685 5.107570 12.423470 11 12 13 14 15 11 C 0.000000 12 C 2.091863 0.000000 13 C 3.480940 2.538172 0.000000 14 C 4.062567 3.620604 1.516422 0.000000 15 C 4.651679 4.123887 2.679837 1.556811 0.000000 16 C 5.054784 5.058621 3.892840 2.587048 1.483643 17 C 5.768395 5.749515 4.984886 3.820852 2.456184 18 C 6.323617 5.872390 5.296598 4.363462 2.818346 19 C 5.754470 4.920962 4.476762 3.858981 2.417111 20 C 4.815815 3.857197 3.150639 2.663622 1.473779 21 C 5.482144 4.792805 2.596564 1.471410 1.575565 22 C 6.616666 6.176464 3.879160 2.616942 2.673209 23 C 8.507467 8.404651 6.080719 4.784811 4.870155 24 C 8.802699 8.378477 6.030816 4.829510 4.730012 25 C 10.203446 9.648855 7.307341 6.184192 5.974210 26 C 11.285941 10.868856 8.483716 7.328111 7.195659 27 C 12.579616 12.061594 9.687991 8.579700 8.374976 28 C 12.891507 12.166930 9.866456 8.845748 8.518983 29 C 11.965884 11.099445 8.883838 7.933778 7.525737 30 C 10.599866 9.794739 7.556414 6.562995 6.190498 31 C 14.291737 13.506346 11.228298 10.243966 9.882145 32 H 1.080276 3.135950 4.463150 4.879605 5.419936 33 H 3.151397 1.080335 2.874139 4.065677 4.433422 34 H 5.149556 5.491323 4.171490 2.767694 2.225735 35 H 7.391353 6.921402 6.321635 5.349453 3.795245 36 H 5.952346 4.887286 2.759247 2.183887 2.210241 37 H 9.278943 9.327610 7.024234 5.724512 5.841909 38 H 11.210052 10.980653 8.580040 7.379471 7.366665 39 H 13.431728 13.001118 10.602631 9.474136 9.315753 40 H 12.398656 11.382374 9.272034 8.418281 7.928046 41 H 9.924916 8.984253 6.846203 5.938452 5.481075 42 H 4.144447 2.665440 1.087237 2.176437 2.903288 43 H 3.897854 3.170915 1.093514 2.117905 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751298 2.363671 1.343708 0.000000 20 C 2.443701 2.736064 2.361428 1.330511 0.000000 21 C 2.636340 3.729881 4.052078 3.624847 2.650157 22 C 3.092668 4.135032 4.649216 4.579721 3.878134 23 C 4.718208 5.569422 6.307031 6.611252 6.137376 24 C 4.833722 5.573239 6.001729 6.182372 5.779606 25 C 6.094706 6.661007 6.901029 7.105858 6.849921 26 C 7.172767 7.728064 8.082177 8.395443 8.157434 27 C 8.381287 8.833887 9.055105 9.369163 9.222077 28 C 8.656523 9.010196 9.005497 9.230191 9.168043 29 C 7.798087 8.124804 7.972213 8.083646 8.035608 30 C 6.483579 6.908714 6.851790 6.937877 6.793263 31 C 10.024112 10.306710 10.218943 10.447989 10.453152 32 H 5.582370 6.220335 6.902722 6.486695 5.656888 33 H 5.540192 6.145948 6.022996 4.903237 3.887616 34 H 1.082934 2.109716 3.401740 3.833872 3.432953 35 H 3.302326 2.193595 1.088351 2.161547 3.331128 36 H 3.478591 4.385033 4.368159 3.693215 2.727975 37 H 5.536822 6.330133 7.157641 7.569131 7.140505 38 H 7.225939 7.856028 8.393640 8.769955 8.468450 39 H 9.246987 9.701370 9.994826 10.366149 10.219174 40 H 8.293018 8.531493 8.197696 8.227373 8.255112 41 H 5.928195 6.327430 6.119371 6.070668 5.927859 42 H 4.310606 5.248954 5.263811 4.244434 2.945127 43 H 4.673816 5.869444 6.282769 5.516590 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721800 3.022998 2.507172 1.401102 27 C 7.282927 5.973924 4.406151 3.778420 2.421961 28 C 7.449926 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517926 4.953513 3.764532 2.421822 30 C 5.127002 4.131785 3.772283 2.485396 1.400516 31 C 8.830994 7.726967 6.621926 5.705964 4.230997 32 H 6.309975 7.333535 9.053372 9.471175 10.902330 33 H 5.002857 6.454075 8.788179 8.598597 9.772743 34 H 2.964925 3.067711 4.270532 4.687987 6.036537 35 H 4.858439 5.260377 6.671393 6.278372 6.992268 36 H 1.085505 2.130839 4.485781 3.910158 4.942602 37 H 4.931545 3.482846 1.080083 2.212078 2.944515 38 H 6.292706 4.840154 2.723307 2.734311 2.161994 39 H 8.227899 6.868876 5.068890 4.654643 3.406432 40 H 6.951288 6.156307 5.896653 4.634809 3.406415 41 H 4.470461 3.733066 4.038158 2.675449 2.146506 42 H 2.751654 4.143997 6.479119 6.199304 7.343140 43 H 3.081658 4.108570 6.086775 6.124476 7.397194 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923016 13.244621 13.629725 12.757697 11.381176 33 H 11.050478 12.173436 12.159503 11.018906 9.769843 34 H 6.968433 8.247969 8.695431 7.980307 6.649421 35 H 8.122322 8.979119 8.848530 7.833216 6.839141 36 H 6.261112 7.325508 7.309307 6.224342 4.934091 37 H 2.912920 4.246635 5.282465 5.310203 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407643 3.874556 40 H 3.873875 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601361 9.716026 9.741244 8.657702 7.390679 43 H 8.486325 9.700895 9.954348 9.051967 7.739438 31 32 33 34 35 31 C 0.000000 32 H 15.043823 0.000000 33 H 13.450329 4.167248 0.000000 34 H 10.092896 5.545570 6.112499 0.000000 35 H 9.976348 7.940940 7.014176 4.185935 0.000000 36 H 8.628574 6.877407 4.862698 3.975742 5.102277 37 H 6.624870 9.745715 9.765928 4.961066 7.463642 38 H 4.587226 11.773297 11.260066 6.861069 8.498201 39 H 2.673160 14.057198 13.151593 9.032945 9.902298 40 H 2.673733 13.235356 11.204376 8.595587 7.993128 41 H 4.601418 10.754073 8.888911 6.245507 6.144933 42 H 11.049332 5.193825 2.567973 4.796045 6.230221 43 H 11.315188 4.804184 3.524039 4.760387 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559217 0.000000 38 H 6.610018 2.252477 0.000000 39 H 8.324502 4.699808 2.461203 0.000000 40 H 6.547579 6.332086 4.958370 4.300148 0.000000 41 H 4.131933 4.784581 4.295095 4.957957 2.484111 42 H 2.488556 7.486894 8.828684 10.682514 8.926403 43 H 3.233013 6.967309 8.513363 10.567580 9.493978 41 42 43 41 H 0.000000 42 H 6.576225 0.000000 43 H 7.116761 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266036 0.0637124 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3951978130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3424 2686. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3119 510. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000915 0.000000002 -0.000000790 2 9 -0.000000450 0.000000191 0.000000339 3 9 -0.000000859 0.000001487 0.000000585 4 8 0.000000200 0.000000640 -0.000000001 5 1 0.000000305 0.000001271 -0.000001381 6 7 -0.000000934 0.000002324 0.000000225 7 7 -0.000000396 0.000002169 -0.000000659 8 7 -0.000000448 0.000001705 -0.000000551 9 7 0.000000198 -0.000000498 -0.000000063 10 7 0.000000345 -0.000003532 0.000000663 11 6 0.000000105 0.000002332 -0.000001303 12 6 -0.000000099 0.000002911 -0.000000003 13 6 0.000000237 0.000001384 -0.000000032 14 6 0.000000157 0.000001309 -0.000000679 15 6 -0.000000610 0.000000487 0.000000286 16 6 0.000000054 0.000000208 0.000000155 17 6 -0.000000456 0.000000966 0.000000387 18 6 -0.000000826 0.000000183 0.000000977 19 6 -0.000001135 -0.000000021 0.000001075 20 6 -0.000000402 0.000001633 0.000000091 21 6 -0.000000186 0.000000422 0.000000007 22 6 0.000000180 -0.000000175 -0.000000373 23 6 0.000000436 -0.000001065 -0.000000192 24 6 0.000000529 -0.000001174 -0.000000361 25 6 0.000000396 -0.000001718 0.000000065 26 6 0.000000565 -0.000002032 0.000000228 27 6 0.000000802 -0.000002967 -0.000000427 28 6 0.000000387 -0.000002375 0.000000522 29 6 0.000000186 -0.000002161 0.000000333 30 6 0.000000176 -0.000001021 0.000000602 31 6 0.000000366 -0.000002830 0.000000785 32 1 -0.000000131 0.000002698 -0.000000828 33 1 -0.000000733 0.000002419 -0.000000110 34 1 0.000000062 0.000000415 -0.000000151 35 1 -0.000000919 0.000000242 0.000001199 36 1 -0.000000192 0.000000437 0.000000005 37 1 0.000000879 -0.000001254 -0.000000818 38 1 0.000000927 -0.000002026 -0.000000510 39 1 0.000000878 -0.000002952 -0.000000105 40 1 -0.000000153 -0.000001930 0.000000931 41 1 -0.000000192 -0.000001172 0.000000704 42 1 -0.000000206 0.000001453 -0.000000166 43 1 0.000000037 0.000001615 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000158 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 20 109 DE= 3.41D-11 DEPred=-5.91D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00221 0.00394 0.00961 0.01060 Eigenvalues --- 0.01343 0.01591 0.01608 0.01666 0.01809 Eigenvalues --- 0.01875 0.01917 0.01976 0.02047 0.02093 Eigenvalues --- 0.02118 0.02146 0.02152 0.02185 0.02203 Eigenvalues --- 0.02212 0.02232 0.02256 0.02340 0.02458 Eigenvalues --- 0.02505 0.02539 0.02583 0.02611 0.02748 Eigenvalues --- 0.03119 0.03363 0.03591 0.04807 0.05334 Eigenvalues --- 0.05857 0.06267 0.06651 0.07150 0.07491 Eigenvalues --- 0.08430 0.08842 0.09165 0.10416 0.12439 Eigenvalues --- 0.13203 0.15199 0.15726 0.15838 0.15966 Eigenvalues --- 0.15997 0.16005 0.16007 0.16031 0.16265 Eigenvalues --- 0.16361 0.16934 0.17859 0.20823 0.21247 Eigenvalues --- 0.22009 0.22379 0.22822 0.22951 0.23856 Eigenvalues --- 0.23971 0.24329 0.24485 0.24806 0.24974 Eigenvalues --- 0.25664 0.25774 0.26087 0.28226 0.28982 Eigenvalues --- 0.29931 0.30453 0.30760 0.32301 0.32991 Eigenvalues --- 0.33331 0.33899 0.34314 0.34929 0.34968 Eigenvalues --- 0.35044 0.35265 0.35284 0.35381 0.35420 Eigenvalues --- 0.35439 0.35521 0.35656 0.35745 0.36008 Eigenvalues --- 0.36187 0.36774 0.38261 0.39930 0.42217 Eigenvalues --- 0.42508 0.44678 0.45768 0.45991 0.46372 Eigenvalues --- 0.46723 0.47818 0.48453 0.48875 0.50036 Eigenvalues --- 0.51144 0.51543 0.52573 0.53517 0.54261 Eigenvalues --- 0.55727 0.56865 0.57596 0.58918 0.62184 Eigenvalues --- 0.64903 0.68011 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.09266068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11657513D-03 Quartic linear search produced a step of -0.70666. Iteration 1 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78753 0.00000 -0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88739 0.00000 -0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 0.00000 2.10641 A26 2.03494 -0.00000 0.00000 -0.00000 0.00000 2.03494 A27 2.14674 0.00000 -0.00000 0.00000 -0.00000 2.14674 A28 1.94499 -0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 -0.00000 0.00000 0.00000 2.10609 A31 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A32 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 -0.00000 -0.00000 0.00000 -0.00000 2.08034 A37 2.01040 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 -0.00000 -0.00000 0.00000 0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00001 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13376 0.00000 0.00000 -0.00000 0.00000 2.13377 A43 2.07660 -0.00000 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2.10668 A62 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A63 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A64 2.08754 -0.00000 -0.00000 0.00000 -0.00000 2.08754 A65 2.10310 -0.00000 -0.00000 0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A68 2.09115 0.00000 0.00000 -0.00000 0.00000 2.09115 A69 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 -0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A72 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 -0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 -0.00000 0.00000 2.07727 A75 2.10016 -0.00000 -0.00000 0.00000 -0.00000 2.10016 A76 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 D1 0.00971 0.00000 -0.00000 0.00000 0.00000 0.00971 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 -0.00000 -0.00001 0.00000 -0.00000 3.12607 D5 -0.88902 -0.00000 -0.00002 -0.00001 -0.00003 -0.88905 D6 1.65908 0.00000 -0.00002 -0.00001 -0.00003 1.65905 D7 2.87907 -0.00000 -0.00002 -0.00001 -0.00003 2.87905 D8 -0.00721 0.00000 0.00000 0.00000 0.00000 -0.00721 D9 3.13420 -0.00000 -0.00000 0.00000 -0.00000 3.13420 D10 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D11 -3.12832 -0.00000 0.00000 -0.00000 -0.00000 -3.12832 D12 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D13 3.13401 0.00000 0.00000 0.00000 0.00001 3.13401 D14 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00512 D15 -3.13629 0.00000 0.00000 -0.00000 0.00000 -3.13629 D16 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D17 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D18 -3.13757 0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D19 -0.00267 -0.00000 -0.00000 -0.00000 -0.00001 -0.00267 D20 -0.84185 0.00000 0.00003 0.00001 0.00004 -0.84181 D21 -2.99332 0.00000 0.00003 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0.00003 -0.00000 0.00002 2.99684 D77 1.18582 0.00000 0.00002 0.00000 0.00002 1.18584 D78 -1.96864 0.00000 0.00002 -0.00000 0.00002 -1.96862 D79 -2.74632 0.00000 0.00002 0.00000 0.00002 -2.74630 D80 0.38241 0.00000 0.00002 0.00000 0.00002 0.38243 D81 0.01056 -0.00000 -0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D83 -3.12600 0.00000 0.00001 -0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 0.00000 0.00759 D85 -3.01288 0.00000 0.00003 -0.00001 0.00002 -3.01286 D86 0.12954 0.00000 0.00003 -0.00001 0.00002 0.12956 D87 0.13705 0.00000 0.00004 -0.00001 0.00002 0.13707 D88 -3.00372 0.00000 0.00004 -0.00001 0.00002 -3.00369 D89 -3.13346 0.00000 0.00000 -0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 -0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 0.00000 0.00731 D92 -3.12487 -0.00000 0.00000 -0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00522 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.265816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602480 5.320581 7.275788 2 9 0 -1.119152 7.952034 3.828792 3 9 0 3.884856 9.618821 3.853071 4 8 0 3.103389 5.632187 4.900495 5 1 0 3.261707 5.388481 3.966745 6 7 0 5.284405 7.423981 0.958196 7 7 0 4.383085 6.024216 2.473709 8 7 0 4.961327 7.076816 3.091396 9 7 0 2.044152 7.546160 8.476810 10 7 0 -0.357420 9.391262 15.466288 11 6 0 4.599626 6.279320 1.195778 12 6 0 5.489954 7.900228 2.173463 13 6 0 4.931845 7.178738 4.542065 14 6 0 3.527088 6.935595 5.058857 15 6 0 2.413293 8.014038 4.917155 16 6 0 1.054576 7.524847 4.576894 17 6 0 0.110750 8.382445 4.145523 18 6 0 0.345737 9.813699 4.261788 19 6 0 1.634883 10.188162 4.203240 20 6 0 2.660068 9.353689 4.354601 21 6 0 3.056709 7.588224 6.290874 22 6 0 2.273415 6.928338 7.355950 23 6 0 0.972424 5.537705 8.855435 24 6 0 1.307089 6.770672 9.344715 25 6 0 0.949167 7.317502 10.667129 26 6 0 0.335743 6.520325 11.642479 27 6 0 -0.003995 7.049146 12.877414 28 6 0 0.273127 8.393230 13.154186 29 6 0 0.890753 9.198535 12.191440 30 6 0 1.224878 8.659425 10.958111 31 6 0 -0.076155 8.946295 14.435030 32 1 0 4.250958 5.616880 0.416932 33 1 0 5.997908 8.817135 2.434974 34 1 0 0.823173 6.473129 4.691297 35 1 0 -0.477180 10.450435 4.580981 36 1 0 3.682825 8.380610 6.688900 37 1 0 0.394892 4.755522 9.325783 38 1 0 0.127424 5.474649 11.443563 39 1 0 -0.477847 6.429107 13.629925 40 1 0 1.103640 10.238282 12.413224 41 1 0 1.703029 9.273211 10.204112 42 1 0 5.311349 8.158863 4.820304 43 1 0 5.575025 6.403481 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826984 4.935594 4.195359 0.000000 5 H 3.702352 5.077674 4.277501 0.977930 0.000000 6 N 7.608733 7.037379 3.893117 4.848616 4.157635 7 N 5.593462 5.985595 3.882275 2.771389 1.972511 8 N 5.645826 6.187244 2.863691 2.968455 2.550572 9 N 2.567241 5.636958 5.391017 4.192290 5.145746 10 N 9.353927 11.750870 12.365901 11.736432 12.702750 11 C 6.846063 6.514227 4.327167 4.047522 3.203416 12 C 6.913809 6.813448 2.889807 4.275092 3.806549 13 C 4.691552 6.141767 2.743155 2.421476 2.515030 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918328 16 C 3.527466 2.338213 3.594319 2.807937 3.131736 17 C 4.625887 1.340982 3.982214 4.133980 4.350209 18 C 5.554432 2.408149 3.567967 5.049519 5.307777 19 C 5.756296 3.567239 2.347157 4.837311 5.073404 20 C 5.090951 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279029 2.400295 3.206630 22 C 1.743978 4.999831 4.701659 2.897951 3.851570 23 C 1.714468 5.955738 7.082472 4.493494 5.400221 24 C 2.543713 6.140657 6.701864 4.926858 5.886726 25 C 3.989449 7.172408 7.768251 6.382399 7.346027 26 C 4.702340 8.075904 9.103392 7.341866 8.292119 27 C 6.078397 9.161678 10.157025 8.677260 9.634451 28 C 6.764903 9.439071 10.052730 9.151893 10.117767 29 C 6.301485 8.690648 8.869593 8.412637 9.369288 30 C 4.984974 7.538041 7.647059 7.027637 7.982916 31 C 8.198681 10.703677 11.319000 10.583013 11.549215 32 H 7.358406 6.777301 5.287402 4.628119 3.692148 33 H 7.414793 7.303676 2.668088 4.959932 4.646373 34 H 2.935180 2.589151 4.468994 2.439330 2.765481 35 H 6.156490 2.686991 4.499865 6.011495 6.322969 36 H 3.746471 5.605612 3.100953 3.329860 4.066978 37 H 2.445412 6.536584 8.110616 5.261907 6.110528 38 H 4.423785 8.104081 9.429105 7.189779 8.107649 39 H 6.777289 9.939457 11.171138 9.469070 10.413656 40 H 7.129226 9.157522 9.021924 9.036382 9.976013 41 H 4.920210 7.096120 6.724249 6.583799 7.511681 42 H 5.276452 6.509779 2.258739 3.356428 3.550298 43 H 4.720337 6.964688 3.799635 2.590054 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619980 6.142708 0.000000 10 N 15.690287 14.234342 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192433 14.598431 13 C 3.609509 2.431492 1.454543 4.894485 12.337352 14 C 4.487995 2.871643 2.438829 3.775485 11.376921 15 C 4.925932 3.716167 3.271736 3.609198 10.993535 16 C 5.567459 4.213579 4.203586 4.023563 11.138050 17 C 6.151781 5.158396 5.132636 4.816374 11.375264 18 C 6.404289 5.818727 5.492178 5.078657 11.234488 19 C 5.611596 5.280373 4.688486 5.040939 11.465626 20 C 4.706005 4.194274 3.475001 4.543029 11.514176 21 C 5.781614 4.333145 3.758426 2.409430 9.954670 22 C 7.088227 5.394850 5.043147 1.300228 8.874958 23 C 9.193345 7.252291 7.176654 2.307780 7.766709 24 C 9.304813 7.565029 7.249219 1.377644 6.863800 25 C 10.633391 8.977556 8.575960 2.459426 5.388839 26 C 11.809307 10.034612 9.737901 3.740650 4.831591 27 C 13.045130 11.337284 10.973665 4.879267 3.508944 28 C 13.220987 11.686597 11.179083 5.072663 2.596050 29 C 12.191759 10.803100 10.192255 4.226009 3.509945 30 C 10.862981 9.428874 8.851604 2.840321 4.833521 31 C 14.583487 13.095670 12.551861 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331530 14.509824 34 H 5.894298 4.218079 4.477548 4.119744 11.225406 35 H 7.448479 6.903200 6.570960 5.474432 10.937372 36 H 6.026704 4.879630 4.034412 2.564795 9.715325 37 H 10.052090 8.029083 8.068972 3.350892 7.730580 38 H 11.846403 9.943387 9.782241 4.094708 5.635357 39 H 13.955860 12.175950 11.877068 5.844903 3.487276 40 H 12.514661 11.283043 10.572279 4.860807 3.489032 41 H 10.086270 8.803282 8.125969 2.466301 5.652424 42 H 3.931495 3.305284 2.069411 4.941661 12.123973 43 H 4.147419 2.789979 2.085687 5.107585 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620616 1.516421 0.000000 15 C 4.651661 4.123911 2.679836 1.556810 0.000000 16 C 5.054766 5.058652 3.892841 2.587048 1.483643 17 C 5.768374 5.749555 4.984888 3.820853 2.456185 18 C 6.323593 5.872430 5.296599 4.363462 2.818346 19 C 5.754440 4.920996 4.476761 3.858978 2.417108 20 C 4.815786 3.857222 3.150638 2.663621 1.473780 21 C 5.482137 4.792818 2.596564 1.471410 1.575565 22 C 6.616660 6.176476 3.879162 2.616941 2.673206 23 C 8.507464 8.404662 6.080721 4.784810 4.870152 24 C 8.802692 8.378491 6.030822 4.829510 4.730003 25 C 10.203439 9.648869 7.307352 6.184193 5.974197 26 C 11.285936 10.868868 8.483722 7.328111 7.195650 27 C 12.579609 12.061608 9.688000 8.579701 8.374963 28 C 12.891498 12.166947 9.866472 8.845751 8.518965 29 C 11.965874 11.099465 8.883858 7.933782 7.525714 30 C 10.599857 9.794758 7.556433 6.562999 6.190476 31 C 14.291728 13.506364 11.228316 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874137 4.065699 4.433470 34 H 5.149545 5.491352 4.171491 2.767694 2.225735 35 H 7.391329 6.921443 6.321634 5.349451 3.795243 36 H 5.952339 4.887295 2.759248 2.183887 2.210241 37 H 9.278940 9.327621 7.024235 5.724511 5.841906 38 H 11.210048 10.980661 8.580038 7.379468 7.366661 39 H 13.431723 13.001130 10.602637 9.474136 9.315743 40 H 12.398645 11.382396 9.272060 8.418287 7.928019 41 H 9.924905 8.984275 6.846228 5.938458 5.481049 42 H 4.144445 2.665438 1.087237 2.176437 2.903288 43 H 3.897865 3.170901 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052074 3.624842 2.650159 22 C 3.092659 4.135020 4.649204 4.579711 3.878134 23 C 4.718198 5.569407 6.307017 6.611242 6.137376 24 C 4.833700 5.573206 6.001696 6.182349 5.779599 25 C 6.094675 6.660960 6.900980 7.105825 6.849909 26 C 7.172745 7.728031 8.082142 8.395419 8.157426 27 C 8.381258 8.833842 9.055058 9.369132 9.222065 28 C 8.656482 9.010132 9.005429 9.230145 9.168024 29 C 7.798037 8.124727 7.972130 8.083590 8.035583 30 C 6.483533 6.908643 6.851713 6.937825 6.793240 31 C 10.024067 10.306640 10.218867 10.447938 10.453131 32 H 5.582336 6.220294 6.902678 6.486647 5.656846 33 H 5.540249 6.146020 6.023075 4.903312 3.887678 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478591 4.385030 4.368155 3.693212 2.727979 37 H 5.536812 6.330118 7.157627 7.569121 7.140505 38 H 7.225930 7.856013 8.393624 8.769944 8.468448 39 H 9.246964 9.701333 9.994787 10.366124 10.219165 40 H 8.292961 8.531403 8.197597 8.227306 8.255082 41 H 5.928140 6.327346 6.119280 6.070604 5.927830 42 H 4.310608 5.248957 5.263813 4.244434 2.945128 43 H 4.673816 5.869445 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333523 9.053364 9.471162 10.902315 33 H 5.002883 6.454100 8.788201 8.598623 9.772772 34 H 2.964923 3.067702 4.270520 4.687964 6.036507 35 H 4.858431 5.260360 6.671373 6.278330 6.992206 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751655 4.143999 6.479122 6.199311 7.343152 43 H 3.081659 4.108574 6.086779 6.124489 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629706 12.757675 11.381155 33 H 11.050502 12.173462 12.159536 11.018944 9.769880 34 H 6.968411 8.247940 8.695391 7.980260 6.649377 35 H 8.122276 8.979057 8.848440 7.833108 6.839042 36 H 6.261115 7.325513 7.309317 6.224356 4.934106 37 H 2.912921 4.246634 5.282463 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716036 9.741262 8.657727 7.390702 43 H 8.486338 9.700914 9.954378 9.052005 7.739474 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092853 5.545545 6.112548 0.000000 35 H 9.976250 7.940896 7.014255 4.185935 0.000000 36 H 8.628584 6.877395 4.862721 3.975741 5.102268 37 H 6.624868 9.745707 9.765948 4.961054 7.463624 38 H 4.587226 11.773290 11.260083 6.861059 8.498178 39 H 2.673160 14.057187 13.151617 9.032922 9.902246 40 H 2.673733 13.235331 11.204418 8.595533 7.992999 41 H 4.601418 10.754049 8.888953 6.245457 6.144816 42 H 11.049353 5.193823 2.567973 4.796047 6.230220 43 H 11.315222 4.804201 3.524014 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252482 0.000000 39 H 8.324505 4.699809 2.461204 0.000000 40 H 6.547597 6.332082 4.958371 4.300149 0.000000 41 H 4.131953 4.784579 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828683 10.682522 8.926434 43 H 3.233014 6.967312 8.513364 10.567594 9.494025 41 42 43 41 H 0.000000 42 H 6.576255 0.000000 43 H 7.116804 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966426404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000027 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2138 1821. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000533 -0.000000262 -0.000000777 2 9 -0.000000395 0.000000160 0.000000424 3 9 -0.000000911 0.000001421 0.000000594 4 8 0.000000188 0.000000822 -0.000000791 5 1 0.000000337 0.000001230 -0.000000768 6 7 -0.000000522 0.000002808 -0.000000619 7 7 0.000000261 0.000002128 -0.000000661 8 7 -0.000000392 0.000001751 -0.000000563 9 7 0.000000195 -0.000000533 0.000000063 10 7 0.000000328 -0.000003425 0.000000831 11 6 -0.000000292 0.000002294 -0.000000487 12 6 -0.000000625 0.000002480 0.000000153 13 6 -0.000000046 0.000001470 -0.000000427 14 6 0.000000160 0.000001144 -0.000000444 15 6 -0.000000332 0.000000589 0.000000152 16 6 -0.000000155 0.000000476 0.000000130 17 6 -0.000000522 0.000000469 0.000000384 18 6 -0.000000768 0.000000383 0.000000932 19 6 -0.000000850 0.000000598 0.000000902 20 6 -0.000000592 0.000001155 0.000000379 21 6 -0.000000103 0.000000424 -0.000000023 22 6 0.000000246 -0.000000126 -0.000000198 23 6 0.000000766 -0.000000970 -0.000000481 24 6 0.000000401 -0.000001005 -0.000000257 25 6 0.000000431 -0.000001560 0.000000024 26 6 0.000000645 -0.000002016 -0.000000176 27 6 0.000000709 -0.000002467 0.000000035 28 6 0.000000359 -0.000002506 0.000000466 29 6 0.000000071 -0.000002062 0.000000690 30 6 0.000000179 -0.000001533 0.000000469 31 6 0.000000409 -0.000003070 0.000000560 32 1 -0.000000089 0.000002657 -0.000000890 33 1 -0.000000748 0.000002491 0.000000005 34 1 0.000000066 0.000000361 -0.000000236 35 1 -0.000000949 0.000000135 0.000001203 36 1 -0.000000264 0.000000505 0.000000094 37 1 0.000000946 -0.000001234 -0.000000778 38 1 0.000000933 -0.000001990 -0.000000510 39 1 0.000000903 -0.000002874 -0.000000159 40 1 -0.000000140 -0.000002068 0.000000948 41 1 -0.000000122 -0.000001187 0.000000605 42 1 -0.000000285 0.000001423 -0.000000110 43 1 0.000000040 0.000001513 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000057 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 20 110 DE= -4.41D-11 DEPred=-3.27D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00224 0.00386 0.00948 0.01057 Eigenvalues --- 0.01342 0.01590 0.01596 0.01668 0.01809 Eigenvalues --- 0.01876 0.01916 0.01975 0.02052 0.02093 Eigenvalues --- 0.02118 0.02146 0.02153 0.02186 0.02204 Eigenvalues --- 0.02212 0.02232 0.02259 0.02372 0.02456 Eigenvalues --- 0.02505 0.02535 0.02575 0.02600 0.02744 Eigenvalues --- 0.03058 0.03361 0.03600 0.04896 0.05340 Eigenvalues --- 0.05860 0.06274 0.06673 0.07198 0.07565 Eigenvalues --- 0.08419 0.08896 0.09188 0.10406 0.12208 Eigenvalues --- 0.13283 0.15178 0.15764 0.15829 0.15978 Eigenvalues --- 0.15997 0.16006 0.16009 0.16031 0.16269 Eigenvalues --- 0.16379 0.16933 0.17863 0.20793 0.21261 Eigenvalues --- 0.22012 0.22386 0.22853 0.22980 0.23851 Eigenvalues --- 0.23971 0.24367 0.24520 0.24807 0.24976 Eigenvalues --- 0.25769 0.25802 0.26135 0.28171 0.28990 Eigenvalues --- 0.29929 0.30306 0.30779 0.32300 0.32963 Eigenvalues --- 0.33267 0.33670 0.34353 0.34931 0.34964 Eigenvalues --- 0.35036 0.35275 0.35285 0.35392 0.35418 Eigenvalues --- 0.35439 0.35534 0.35642 0.35741 0.36008 Eigenvalues --- 0.36185 0.36770 0.38219 0.40107 0.42237 Eigenvalues --- 0.42508 0.44375 0.45741 0.45954 0.46358 Eigenvalues --- 0.46648 0.47798 0.48344 0.49227 0.49791 Eigenvalues --- 0.51150 0.51636 0.52604 0.53511 0.54324 Eigenvalues --- 0.55846 0.56867 0.57227 0.58834 0.62291 Eigenvalues --- 0.64842 0.68013 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.56087781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50461 0.49539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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-0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 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 0.000014 0.000004 NO Predicted change in Energy=-2.397987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602466 5.320591 7.275781 2 9 0 -1.119153 7.952036 3.828776 3 9 0 3.884855 9.618827 3.853072 4 8 0 3.103386 5.632192 4.900496 5 1 0 3.261719 5.388479 3.966750 6 7 0 5.284397 7.423974 0.958199 7 7 0 4.383113 6.024195 2.473721 8 7 0 4.961330 7.076813 3.091401 9 7 0 2.044152 7.546163 8.476810 10 7 0 -0.357409 9.391252 15.466297 11 6 0 4.599647 6.279297 1.195788 12 6 0 5.489935 7.900233 2.173462 13 6 0 4.931843 7.178743 4.542068 14 6 0 3.527085 6.935601 5.058857 15 6 0 2.413289 8.014043 4.917151 16 6 0 1.054574 7.524850 4.576885 17 6 0 0.110748 8.382448 4.145512 18 6 0 0.345734 9.813702 4.261778 19 6 0 1.634880 10.188165 4.203233 20 6 0 2.660065 9.353694 4.354597 21 6 0 3.056702 7.588231 6.290872 22 6 0 2.273409 6.928344 7.355947 23 6 0 0.972414 5.537711 8.855431 24 6 0 1.307086 6.770675 9.344714 25 6 0 0.949169 7.317501 10.667131 26 6 0 0.335740 6.520325 11.642478 27 6 0 -0.003995 7.049143 12.877414 28 6 0 0.273135 8.393225 13.154191 29 6 0 0.890765 9.198529 12.191449 30 6 0 1.224888 8.659422 10.958118 31 6 0 -0.076145 8.946287 14.435038 32 1 0 4.250994 5.616844 0.416946 33 1 0 5.997867 8.817154 2.434967 34 1 0 0.823171 6.473132 4.691287 35 1 0 -0.477183 10.450437 4.580970 36 1 0 3.682815 8.380619 6.688899 37 1 0 0.394880 4.755529 9.325776 38 1 0 0.127413 5.474651 11.443557 39 1 0 -0.477851 6.429104 13.629923 40 1 0 1.103658 10.238274 12.413236 41 1 0 1.703043 9.273208 10.204121 42 1 0 5.311346 8.158869 4.820305 43 1 0 5.575022 6.403488 4.967595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119918 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826983 4.935595 4.195360 0.000000 5 H 3.702353 5.077687 4.277507 0.977930 0.000000 6 N 7.608724 7.037366 3.893122 4.848608 4.157625 7 N 5.593464 5.985623 3.882300 2.771391 1.972510 8 N 5.645824 6.187246 2.863700 2.968453 2.550566 9 N 2.567241 5.636972 5.391018 4.192289 5.145747 10 N 9.353927 11.750893 12.365903 11.736429 12.702750 11 C 6.846059 6.514242 4.327188 4.047519 3.203411 12 C 6.913800 6.813427 2.889799 4.275084 3.806539 13 C 4.691553 6.141768 2.743157 2.421476 2.515025 14 C 3.350697 4.912613 2.963379 1.379664 1.912251 15 C 3.670866 3.696830 2.423448 2.479863 2.918335 16 C 3.527462 2.338214 3.594319 2.807937 3.131747 17 C 4.625881 1.340982 3.982215 4.133980 4.350221 18 C 5.554426 2.408150 3.567968 5.049518 5.307788 19 C 5.756291 3.567238 2.347157 4.837311 5.073413 20 C 5.090948 4.064925 1.349790 3.787362 4.029310 21 C 2.868282 4.861279 3.279028 2.400294 3.206632 22 C 1.743978 4.999836 4.701658 2.897949 3.851571 23 C 1.714468 5.955743 7.082471 4.493492 5.400221 24 C 2.543713 6.140669 6.701864 4.926856 5.886726 25 C 3.989449 7.172425 7.768252 6.382397 7.346027 26 C 4.702340 8.075917 9.103393 7.341863 8.292118 27 C 6.078397 9.161694 10.157026 8.677257 9.634450 28 C 6.764903 9.439093 10.052733 9.151891 10.117767 29 C 6.301485 8.690674 8.869596 8.412635 9.369289 30 C 4.984973 7.538065 7.647061 7.027635 7.982917 31 C 8.198680 10.703699 11.319002 10.583011 11.549215 32 H 7.358403 6.777329 5.287428 4.628117 3.692144 33 H 7.414781 7.303637 2.668056 4.959923 4.646362 34 H 2.935177 2.589151 4.468994 2.439330 2.765491 35 H 6.156482 2.686992 4.499865 6.011494 6.322980 36 H 3.746472 5.605611 3.100950 3.329860 4.066978 37 H 2.445412 6.536586 8.110615 5.261905 6.110528 38 H 4.423785 8.104089 9.429105 7.189776 8.107647 39 H 6.777289 9.939470 11.171139 9.469067 10.413655 40 H 7.129226 9.157550 9.021927 9.036380 9.976015 41 H 4.920210 7.096147 6.724253 6.583797 7.511683 42 H 5.276455 6.509779 2.258737 3.356429 3.550294 43 H 4.720338 6.964689 3.799636 2.590055 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619986 6.142708 0.000000 10 N 15.690286 14.234348 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819770 15.424140 12 C 1.321338 2.198802 1.341661 7.192426 14.598425 13 C 3.609509 2.431491 1.454543 4.894482 12.337348 14 C 4.487990 2.871650 2.438828 3.775484 11.376920 15 C 4.925926 3.716188 3.271739 3.609203 10.993541 16 C 5.567448 4.213602 4.203587 4.023572 11.138062 17 C 6.151770 5.158424 5.132638 4.816386 11.375282 18 C 6.404283 5.818758 5.492183 5.078667 11.234505 19 C 5.611593 5.280402 4.688492 5.040947 11.465639 20 C 4.706003 4.194300 3.475007 4.543034 11.514184 21 C 5.781610 4.333154 3.758427 2.409430 9.954670 22 C 7.088222 5.394856 5.043146 1.300228 8.874958 23 C 9.193338 7.252293 7.176651 2.307781 7.766708 24 C 9.304807 7.565033 7.249217 1.377644 6.863800 25 C 10.633386 8.977560 8.575958 2.459426 5.388839 26 C 11.809302 10.034614 9.737899 3.740650 4.831591 27 C 13.045125 11.337287 10.973663 4.879267 3.508944 28 C 13.220985 11.686602 11.179082 5.072663 2.596050 29 C 12.191758 10.803107 10.192254 4.226009 3.509945 30 C 10.862980 9.428881 8.851603 2.840321 4.833520 31 C 14.583485 13.095675 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128706 8.576354 16.185379 33 H 2.151938 3.226384 2.129342 7.331518 14.509813 34 H 5.894284 4.218096 4.477547 4.119755 11.225419 35 H 7.448474 6.903231 6.570965 5.474441 10.937392 36 H 6.026704 4.879639 4.034414 2.564793 9.715324 37 H 10.052081 8.029084 8.068970 3.350892 7.730579 38 H 11.846396 9.943387 9.782239 4.094708 5.635357 39 H 13.955855 12.175951 11.877065 5.844903 3.487276 40 H 12.514661 11.283052 10.572279 4.860806 3.489032 41 H 10.086270 8.803292 8.125969 2.466301 5.652423 42 H 3.931496 3.305285 2.069411 4.941660 12.123972 43 H 4.147422 2.789968 2.085687 5.107577 12.423495 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620608 1.516421 0.000000 15 C 4.651672 4.123898 2.679837 1.556810 0.000000 16 C 5.054776 5.058635 3.892842 2.587049 1.483643 17 C 5.768390 5.749536 4.984889 3.820854 2.456185 18 C 6.323614 5.872413 5.296600 4.363462 2.818346 19 C 5.754461 4.920981 4.476762 3.858977 2.417107 20 C 4.815804 3.857209 3.150640 2.663621 1.473781 21 C 5.482142 4.792811 2.596565 1.471410 1.575565 22 C 6.616662 6.176469 3.879160 2.616941 2.673207 23 C 8.507461 8.404654 6.080720 4.784810 4.870152 24 C 8.802693 8.378483 6.030820 4.829510 4.730006 25 C 10.203441 9.648862 7.307348 6.184192 5.974202 26 C 11.285935 10.868861 8.483719 7.328110 7.195653 27 C 12.579610 12.061601 9.687997 8.579700 8.374968 28 C 12.891502 12.166941 9.866468 8.845750 8.518971 29 C 11.965880 11.099459 8.883854 7.933782 7.525722 30 C 10.599862 9.794752 7.556428 6.562998 6.190483 31 C 14.291732 13.506358 11.228312 10.243968 9.882131 32 H 1.080276 3.135951 4.463152 4.879601 5.419924 33 H 3.151398 1.080335 2.874139 4.065686 4.433444 34 H 5.149549 5.491334 4.171491 2.767695 2.225735 35 H 7.391351 6.921426 6.321634 5.349450 3.795243 36 H 5.952344 4.887292 2.759249 2.183887 2.210240 37 H 9.278936 9.327612 7.024234 5.724511 5.841906 38 H 11.210045 10.980654 8.580036 7.379468 7.366663 39 H 13.431722 13.001123 10.602635 9.474135 9.315746 40 H 12.398653 11.382391 9.272055 8.418286 7.928028 41 H 9.924912 8.984269 6.846223 5.938457 5.481058 42 H 4.144446 2.665438 1.087237 2.176438 2.903289 43 H 3.897860 3.170909 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624841 2.650158 22 C 3.092663 4.135023 4.649205 4.579712 3.878135 23 C 4.718201 5.569410 6.307018 6.611242 6.137376 24 C 4.833708 5.573216 6.001704 6.182355 5.779602 25 C 6.094686 6.660974 6.900993 7.105835 6.849914 26 C 7.172753 7.728041 8.082151 8.395426 8.157430 27 C 8.381268 8.833855 9.055070 9.369140 9.222070 28 C 8.656494 9.010149 9.005445 9.230158 9.168031 29 C 7.798052 8.124747 7.972150 8.083605 8.035592 30 C 6.483547 6.908663 6.851733 6.937839 6.793249 31 C 10.024080 10.306658 10.218885 10.447951 10.453139 32 H 5.582355 6.220322 6.902710 6.486679 5.656872 33 H 5.540218 6.145983 6.023036 4.903274 3.887644 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368153 3.693209 2.727976 37 H 5.536813 6.330119 7.157626 7.569121 7.140504 38 H 7.225935 7.856019 8.393628 8.769947 8.468450 39 H 9.246972 9.701344 9.994796 10.366131 10.219169 40 H 8.292977 8.531426 8.197620 8.227324 8.255092 41 H 5.928157 6.327369 6.119302 6.070622 5.927841 42 H 4.310608 5.248958 5.263814 4.244435 2.945129 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309969 7.333527 9.053363 9.471165 10.902320 33 H 5.002870 6.454087 8.788189 8.598611 9.772760 34 H 2.964925 3.067707 4.270525 4.687973 6.036518 35 H 4.858429 5.260361 6.671373 6.278337 6.992218 36 H 1.085505 2.130841 4.485784 3.910162 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840152 2.723307 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144000 6.479123 6.199311 7.343151 43 H 3.081658 4.108571 6.086776 6.124482 7.397206 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923006 13.244610 13.629713 12.757685 11.381164 33 H 11.050491 12.173451 12.159525 11.018932 9.769867 34 H 6.968420 8.247950 8.695404 7.980275 6.649392 35 H 8.122285 8.979070 8.848458 7.833131 6.839063 36 H 6.261114 7.325512 7.309315 6.224354 4.934103 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716036 9.741261 8.657725 7.390700 43 H 8.486330 9.700905 9.954367 9.051993 7.739462 31 32 33 34 35 31 C 0.000000 32 H 15.043810 0.000000 33 H 13.450353 4.167248 0.000000 34 H 10.092866 5.545556 6.112520 0.000000 35 H 9.976269 7.940931 7.014216 4.185935 0.000000 36 H 8.628582 6.877403 4.862711 3.975742 5.102264 37 H 6.624867 9.745704 9.765937 4.961057 7.463622 38 H 4.587226 11.773288 11.260073 6.861064 8.498181 39 H 2.673161 14.057188 13.151607 9.032930 9.902256 40 H 2.673733 13.235344 11.204406 8.595550 7.993026 41 H 4.601417 10.754062 8.888940 6.245473 6.144841 42 H 11.049352 5.193824 2.567973 4.796047 6.230220 43 H 11.315211 4.804193 3.524029 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610016 2.252481 0.000000 39 H 8.324505 4.699808 2.461203 0.000000 40 H 6.547593 6.332082 4.958371 4.300149 0.000000 41 H 4.131949 4.784579 4.295095 4.957958 2.484111 42 H 2.488560 7.486898 8.828684 10.682522 8.926431 43 H 3.233014 6.967309 8.513358 10.567586 9.494012 41 42 43 41 H 0.000000 42 H 6.576252 0.000000 43 H 7.116792 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266050 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3961911044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2019 749. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000626 -0.000000240 -0.000000704 2 9 -0.000000338 0.000000183 0.000000430 3 9 -0.000000735 0.000001416 0.000000442 4 8 0.000000342 0.000000869 -0.000000697 5 1 0.000000265 0.000001225 -0.000000854 6 7 -0.000000452 0.000002750 -0.000000189 7 7 -0.000000173 0.000001949 -0.000000622 8 7 -0.000000170 0.000002021 -0.000000475 9 7 0.000000136 -0.000000518 -0.000000041 10 7 0.000000347 -0.000003436 0.000000805 11 6 -0.000000159 0.000002632 -0.000000757 12 6 -0.000000490 0.000002312 -0.000000357 13 6 -0.000000106 0.000001471 -0.000000374 14 6 -0.000000073 0.000000929 -0.000000263 15 6 -0.000000260 0.000000754 -0.000000002 16 6 -0.000000216 0.000000449 0.000000076 17 6 -0.000000538 0.000000450 0.000000495 18 6 -0.000000771 0.000000346 0.000000879 19 6 -0.000000940 0.000000781 0.000000881 20 6 -0.000000773 0.000000976 0.000000676 21 6 -0.000000017 0.000000414 -0.000000010 22 6 0.000000156 -0.000000156 -0.000000247 23 6 0.000000719 -0.000000935 -0.000000574 24 6 0.000000429 -0.000001022 -0.000000194 25 6 0.000000423 -0.000001516 0.000000018 26 6 0.000000707 -0.000002010 -0.000000137 27 6 0.000000702 -0.000002492 0.000000016 28 6 0.000000358 -0.000002522 0.000000443 29 6 0.000000063 -0.000002063 0.000000631 30 6 0.000000114 -0.000001536 0.000000436 31 6 0.000000356 -0.000003030 0.000000687 32 1 -0.000000126 0.000002654 -0.000000832 33 1 -0.000000742 0.000002364 0.000000028 34 1 0.000000078 0.000000383 -0.000000238 35 1 -0.000000925 0.000000088 0.000001167 36 1 -0.000000198 0.000000453 0.000000110 37 1 0.000000954 -0.000001243 -0.000000761 38 1 0.000000970 -0.000002004 -0.000000501 39 1 0.000000936 -0.000002864 -0.000000126 40 1 -0.000000164 -0.000002064 0.000000966 41 1 -0.000000123 -0.000001199 0.000000588 42 1 -0.000000316 0.000001509 -0.000000108 43 1 0.000000125 0.000001474 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000039 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 20 111 DE= 1.46D-11 DEPred=-2.40D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00240 0.00392 0.00961 0.01050 Eigenvalues --- 0.01340 0.01592 0.01615 0.01668 0.01808 Eigenvalues --- 0.01875 0.01916 0.01980 0.02045 0.02093 Eigenvalues --- 0.02118 0.02146 0.02152 0.02185 0.02203 Eigenvalues --- 0.02211 0.02231 0.02254 0.02341 0.02456 Eigenvalues --- 0.02505 0.02542 0.02583 0.02611 0.02740 Eigenvalues --- 0.03140 0.03364 0.03597 0.04800 0.05313 Eigenvalues --- 0.05858 0.06277 0.06652 0.07181 0.07478 Eigenvalues --- 0.08429 0.08825 0.09173 0.10353 0.12400 Eigenvalues --- 0.13207 0.15142 0.15738 0.15830 0.15971 Eigenvalues --- 0.15998 0.16006 0.16008 0.16031 0.16258 Eigenvalues --- 0.16353 0.16859 0.17870 0.20825 0.21234 Eigenvalues --- 0.22012 0.22394 0.22812 0.22952 0.23852 Eigenvalues --- 0.23965 0.24338 0.24518 0.24808 0.24976 Eigenvalues --- 0.25700 0.25817 0.26102 0.28188 0.28992 Eigenvalues --- 0.29944 0.30387 0.30816 0.32317 0.33020 Eigenvalues --- 0.33270 0.33740 0.34334 0.34933 0.34978 Eigenvalues --- 0.35037 0.35265 0.35287 0.35381 0.35420 Eigenvalues --- 0.35439 0.35525 0.35638 0.35741 0.36014 Eigenvalues --- 0.36186 0.36781 0.38198 0.40029 0.42244 Eigenvalues --- 0.42507 0.44573 0.45769 0.46114 0.46338 Eigenvalues --- 0.46694 0.47831 0.48525 0.49022 0.50033 Eigenvalues --- 0.51070 0.51589 0.52602 0.53531 0.54184 Eigenvalues --- 0.55778 0.56869 0.57057 0.58846 0.62251 Eigenvalues --- 0.64849 0.68014 1.29916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.20228372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12222947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 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-0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000023 0.000004 NO Predicted change in Energy=-1.242321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602488 5.320578 7.275789 2 9 0 -1.119150 7.952045 3.828803 3 9 0 3.884864 9.618821 3.853078 4 8 0 3.103389 5.632186 4.900495 5 1 0 3.261704 5.388480 3.966744 6 7 0 5.284393 7.423982 0.958192 7 7 0 4.383077 6.024214 2.473706 8 7 0 4.961323 7.076812 3.091393 9 7 0 2.044158 7.546158 8.476810 10 7 0 -0.357442 9.391268 15.466278 11 6 0 4.599613 6.279321 1.195774 12 6 0 5.489947 7.900226 2.173459 13 6 0 4.931848 7.178731 4.542061 14 6 0 3.527091 6.935593 5.058857 15 6 0 2.413299 8.014038 4.917158 16 6 0 1.054580 7.524851 4.576899 17 6 0 0.110754 8.382452 4.145533 18 6 0 0.345746 9.813706 4.261801 19 6 0 1.634893 10.188165 4.203249 20 6 0 2.660076 9.353690 4.354607 21 6 0 3.056716 7.588222 6.290876 22 6 0 2.273423 6.928335 7.355951 23 6 0 0.972432 5.537702 8.855436 24 6 0 1.307095 6.770670 9.344715 25 6 0 0.949169 7.317500 10.667128 26 6 0 0.335756 6.520321 11.642482 27 6 0 -0.003987 7.049143 12.877415 28 6 0 0.273118 8.393232 13.154180 29 6 0 0.890733 9.198540 12.191430 30 6 0 1.224864 8.659429 10.958103 31 6 0 -0.076171 8.946299 14.435022 32 1 0 4.250941 5.616884 0.416927 33 1 0 5.997903 8.817132 2.434970 34 1 0 0.823175 6.473133 4.691299 35 1 0 -0.477167 10.450443 4.581001 36 1 0 3.682833 8.380607 6.688901 37 1 0 0.394899 4.755519 9.325784 38 1 0 0.127451 5.474641 11.443572 39 1 0 -0.477830 6.429101 13.629930 40 1 0 1.103606 10.238291 12.413209 41 1 0 1.703006 9.273217 10.204101 42 1 0 5.311359 8.158853 4.820302 43 1 0 5.575025 6.403469 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702349 5.077674 4.277503 0.977930 0.000000 6 N 7.608729 7.037373 3.893117 4.848615 4.157634 7 N 5.593459 5.985593 3.882277 2.771389 1.972511 8 N 5.645822 6.187242 2.863692 2.968454 2.550571 9 N 2.567242 5.636952 5.391014 4.192289 5.145745 10 N 9.353927 11.750846 12.365895 11.736431 12.702748 11 C 6.846059 6.514223 4.327169 4.047522 3.203416 12 C 6.913804 6.813443 2.889806 4.275090 3.806548 13 C 4.691549 6.141768 2.743157 2.421475 2.515029 14 C 3.350695 4.912613 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479863 2.918327 16 C 3.527468 2.338213 3.594320 2.807937 3.131736 17 C 4.625889 1.340982 3.982216 4.133980 4.350209 18 C 5.554432 2.408150 3.567968 5.049518 5.307777 19 C 5.756297 3.567239 2.347157 4.837311 5.073404 20 C 5.090951 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743979 4.999830 4.701657 2.897949 3.851568 23 C 1.714468 5.955737 7.082470 4.493491 5.400217 24 C 2.543713 6.140651 6.701861 4.926856 5.886724 25 C 3.989449 7.172397 7.768247 6.382398 7.346025 26 C 4.702340 8.075900 9.103389 7.341864 8.292116 27 C 6.078397 9.161670 10.157021 8.677258 9.634448 28 C 6.764903 9.439052 10.052725 9.151892 10.117765 29 C 6.301485 8.690622 8.869588 8.412637 9.369286 30 C 4.984973 7.538017 7.647053 7.027636 7.982915 31 C 8.198681 10.703655 11.318995 10.583012 11.549213 32 H 7.358402 6.777297 5.287404 4.628120 3.692148 33 H 7.414788 7.303669 2.668083 4.959931 4.646372 34 H 2.935183 2.589151 4.468995 2.439330 2.765480 35 H 6.156489 2.686993 4.499865 6.011493 6.322969 36 H 3.746471 5.605610 3.100949 3.329860 4.066978 37 H 2.445412 6.536583 8.110615 5.261904 6.110525 38 H 4.423786 8.104088 9.429103 7.189775 8.107645 39 H 6.777290 9.939453 11.171135 9.469067 10.413653 40 H 7.129226 9.157487 9.021917 9.036382 9.976012 41 H 4.920210 7.096089 6.724243 6.583799 7.511680 42 H 5.276451 6.509783 2.258742 3.356428 3.550298 43 H 4.720333 6.964687 3.799637 2.590051 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619979 6.142708 0.000000 10 N 15.690286 14.234342 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819765 15.424133 12 C 1.321338 2.198802 1.341661 7.192431 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337358 14 C 4.487993 2.871642 2.438828 3.775485 11.376922 15 C 4.925927 3.716165 3.271733 3.609197 10.993530 16 C 5.567453 4.213576 4.203583 4.023560 11.138038 17 C 6.151775 5.158394 5.132633 4.816368 11.375245 18 C 6.404284 5.818726 5.492176 5.078649 11.234466 19 C 5.611591 5.280371 4.688484 5.040935 11.465612 20 C 4.706001 4.194273 3.474999 4.543027 11.514168 21 C 5.781612 4.333144 3.758426 2.409430 9.954670 22 C 7.088224 5.394849 5.043145 1.300228 8.874958 23 C 9.193341 7.252288 7.176651 2.307780 7.766708 24 C 9.304810 7.565027 7.249217 1.377644 6.863800 25 C 10.633388 8.977554 8.575960 2.459426 5.388839 26 C 11.809304 10.034610 9.737900 3.740649 4.831591 27 C 13.045127 11.337283 10.973664 4.879267 3.508944 28 C 13.220985 11.686597 11.179084 5.072663 2.596050 29 C 12.191757 10.803101 10.192258 4.226010 3.509944 30 C 10.862980 9.428874 8.851607 2.840322 4.833520 31 C 14.583485 13.095670 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185367 33 H 2.151938 3.226384 2.129342 7.331528 14.509825 34 H 5.894291 4.218075 4.477545 4.119743 11.225397 35 H 7.448475 6.903199 6.570958 5.474421 10.937342 36 H 6.026703 4.879631 4.034413 2.564796 9.715328 37 H 10.052086 8.029080 8.068969 3.350892 7.730579 38 H 11.846399 9.943383 9.782237 4.094707 5.635358 39 H 13.955857 12.175947 11.877066 5.844902 3.487277 40 H 12.514660 11.283044 10.572284 4.860807 3.489032 41 H 10.086269 8.803284 8.125973 2.466303 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123983 43 H 4.147419 2.789977 2.085687 5.107590 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651657 4.123906 2.679836 1.556809 0.000000 16 C 5.054761 5.058647 3.892842 2.587049 1.483643 17 C 5.768370 5.749550 4.984889 3.820853 2.456185 18 C 6.323590 5.872426 5.296599 4.363461 2.818345 19 C 5.754436 4.920991 4.476762 3.858977 2.417108 20 C 4.815784 3.857218 3.150639 2.663621 1.473781 21 C 5.482136 4.792816 2.596566 1.471410 1.575565 22 C 6.616658 6.176473 3.879162 2.616941 2.673206 23 C 8.507460 8.404659 6.080720 4.784810 4.870152 24 C 8.802690 8.378488 6.030823 4.829510 4.730002 25 C 10.203436 9.648868 7.307354 6.184193 5.974195 26 C 11.285933 10.868865 8.483722 7.328110 7.195649 27 C 12.579607 12.061606 9.688002 8.579701 8.374962 28 C 12.891496 12.166947 9.866477 8.845751 8.518961 29 C 11.965872 11.099466 8.883866 7.933783 7.525709 30 C 10.599855 9.794759 7.556440 6.563000 6.190471 31 C 14.291726 13.506364 11.228322 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419903 33 H 3.151397 1.080335 2.874137 4.065696 4.433464 34 H 5.149539 5.491346 4.171491 2.767695 2.225735 35 H 7.391327 6.921438 6.321633 5.349448 3.795242 36 H 5.952338 4.887294 2.759251 2.183887 2.210241 37 H 9.278936 9.327617 7.024234 5.724510 5.841906 38 H 11.210045 10.980656 8.580035 7.379466 7.366662 39 H 13.431720 13.001127 10.602637 9.474135 9.315742 40 H 12.398643 11.382399 9.272071 8.418289 7.928012 41 H 9.924903 8.984277 6.846238 5.938460 5.481041 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897864 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624841 2.650158 22 C 3.092659 4.135018 4.649200 4.579709 3.878133 23 C 4.718198 5.569406 6.307014 6.611241 6.137375 24 C 4.833697 5.573201 6.001689 6.182346 5.779596 25 C 6.094670 6.660951 6.900969 7.105819 6.849905 26 C 7.172744 7.728028 8.082137 8.395417 8.157425 27 C 8.381255 8.833836 9.055050 9.369127 9.222062 28 C 8.656473 9.010117 9.005411 9.230134 9.168017 29 C 7.798024 8.124705 7.972105 8.083574 8.035574 30 C 6.483520 6.908623 6.851691 6.937810 6.793232 31 C 10.024057 10.306622 10.218847 10.447926 10.453124 32 H 5.582331 6.220290 6.902674 6.486644 5.656844 33 H 5.540243 6.146014 6.023068 4.903305 3.887671 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385028 4.368150 3.693208 2.727976 37 H 5.536812 6.330117 7.157624 7.569120 7.140504 38 H 7.225934 7.856018 8.393626 8.769946 8.468449 39 H 9.246963 9.701330 9.994782 10.366121 10.219163 40 H 8.292944 8.531375 8.197565 8.227284 8.255070 41 H 5.928123 6.327320 6.119249 6.070584 5.927819 42 H 4.310611 5.248962 5.263818 4.244439 2.945133 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333521 9.053360 9.471159 10.902312 33 H 5.002880 6.454097 8.788197 8.598620 9.772770 34 H 2.964924 3.067702 4.270521 4.687962 6.036503 35 H 4.858426 5.260355 6.671368 6.278319 6.992189 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734310 2.161994 39 H 8.227897 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199314 7.343157 43 H 3.081662 4.108575 6.086778 6.124492 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244604 13.629703 12.757671 11.381151 33 H 11.050499 12.173460 12.159536 11.018946 9.769881 34 H 6.968411 8.247938 8.695384 7.980249 6.649366 35 H 8.122267 8.979044 8.848415 7.833074 6.839011 36 H 6.261115 7.325513 7.309320 6.224361 4.934110 37 H 2.912922 4.246635 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716040 9.741270 8.657738 7.390712 43 H 8.486339 9.700917 9.954388 9.052020 7.739486 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092845 5.545539 6.112542 0.000000 35 H 9.976221 7.940894 7.014248 4.185934 0.000000 36 H 8.628587 6.877395 4.862719 3.975741 5.102260 37 H 6.624867 9.745703 9.765944 4.961054 7.463619 38 H 4.587227 11.773287 11.260078 6.861064 8.498179 39 H 2.673161 14.057184 13.151614 9.032921 9.902238 40 H 2.673733 13.235327 11.204422 8.595519 7.992955 41 H 4.601417 10.754046 8.888956 6.245443 6.144776 42 H 11.049362 5.193823 2.567972 4.796050 6.230223 43 H 11.315233 4.804199 3.524017 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610013 2.252485 0.000000 39 H 8.324505 4.699809 2.461204 0.000000 40 H 6.547603 6.332081 4.958371 4.300149 0.000000 41 H 4.131960 4.784577 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828680 10.682523 8.926448 43 H 3.233020 6.967310 8.513359 10.567595 9.494044 41 42 43 41 H 0.000000 42 H 6.576269 0.000000 43 H 7.116822 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971414073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000013 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2926 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2931 1773. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000000265 -0.000000642 2 9 -0.000000349 0.000000228 0.000000440 3 9 -0.000000739 0.000001436 0.000000489 4 8 0.000000244 0.000001084 -0.000000665 5 1 0.000000342 0.000001232 -0.000000866 6 7 -0.000000638 0.000002734 -0.000000421 7 7 0.000000251 0.000001977 -0.000000796 8 7 -0.000000236 0.000001926 -0.000000294 9 7 0.000000178 -0.000000575 0.000000108 10 7 0.000000374 -0.000003443 0.000000860 11 6 -0.000000167 0.000002502 -0.000000654 12 6 -0.000000589 0.000002420 -0.000000298 13 6 -0.000000165 0.000001550 -0.000000515 14 6 -0.000000017 0.000000624 -0.000000243 15 6 -0.000000306 0.000000960 0.000000250 16 6 -0.000000115 0.000000430 0.000000087 17 6 -0.000000468 0.000000232 0.000000427 18 6 -0.000000858 0.000000602 0.000000851 19 6 -0.000000854 0.000000720 0.000000997 20 6 -0.000000746 0.000000808 0.000000478 21 6 -0.000000052 0.000000491 -0.000000315 22 6 0.000000184 -0.000000111 -0.000000236 23 6 0.000000603 -0.000000935 -0.000000526 24 6 0.000000465 -0.000000979 -0.000000174 25 6 0.000000394 -0.000001609 0.000000006 26 6 0.000000709 -0.000001990 -0.000000228 27 6 0.000000629 -0.000002808 -0.000000098 28 6 0.000000426 -0.000002463 0.000000422 29 6 0.000000242 -0.000001958 0.000000423 30 6 0.000000122 -0.000001557 0.000000445 31 6 0.000000257 -0.000002935 0.000000856 32 1 -0.000000080 0.000002615 -0.000000807 33 1 -0.000000700 0.000002468 0.000000071 34 1 0.000000056 0.000000406 -0.000000241 35 1 -0.000000983 0.000000065 0.000001145 36 1 -0.000000232 0.000000414 0.000000162 37 1 0.000000956 -0.000001222 -0.000000761 38 1 0.000000931 -0.000001944 -0.000000495 39 1 0.000000886 -0.000002850 -0.000000086 40 1 -0.000000135 -0.000002050 0.000001017 41 1 -0.000000112 -0.000001217 0.000000630 42 1 -0.000000375 0.000001464 -0.000000106 43 1 0.000000084 0.000001524 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000083 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 20 112 DE= -1.00D-11 DEPred=-1.24D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00218 0.00414 0.00945 0.01081 Eigenvalues --- 0.01349 0.01590 0.01591 0.01667 0.01808 Eigenvalues --- 0.01877 0.01921 0.01975 0.02053 0.02093 Eigenvalues --- 0.02118 0.02147 0.02152 0.02186 0.02203 Eigenvalues --- 0.02210 0.02230 0.02261 0.02360 0.02457 Eigenvalues --- 0.02505 0.02536 0.02574 0.02602 0.02772 Eigenvalues --- 0.03059 0.03363 0.03583 0.04920 0.05349 Eigenvalues --- 0.05862 0.06273 0.06681 0.07218 0.07549 Eigenvalues --- 0.08418 0.08842 0.09179 0.10444 0.12226 Eigenvalues --- 0.13334 0.15200 0.15747 0.15811 0.15979 Eigenvalues --- 0.15998 0.16006 0.16010 0.16031 0.16275 Eigenvalues --- 0.16398 0.16883 0.17870 0.20756 0.21214 Eigenvalues --- 0.22010 0.22381 0.22836 0.22979 0.23838 Eigenvalues --- 0.23959 0.24353 0.24538 0.24817 0.24977 Eigenvalues --- 0.25791 0.25859 0.26153 0.28140 0.28910 Eigenvalues --- 0.29903 0.30159 0.30702 0.32297 0.32866 Eigenvalues --- 0.33259 0.33597 0.34345 0.34934 0.34964 Eigenvalues --- 0.35037 0.35275 0.35285 0.35401 0.35421 Eigenvalues --- 0.35439 0.35539 0.35637 0.35743 0.36011 Eigenvalues --- 0.36190 0.36669 0.38187 0.39940 0.42217 Eigenvalues --- 0.42509 0.44287 0.45752 0.45955 0.46508 Eigenvalues --- 0.46648 0.47811 0.48448 0.49256 0.49701 Eigenvalues --- 0.51081 0.51661 0.52597 0.53607 0.54403 Eigenvalues --- 0.55837 0.56871 0.57411 0.58813 0.62419 Eigenvalues --- 0.64834 0.67905 1.29876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.39982075D-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: 0.35718 0.64282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 0.00000 -0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 -0.00000 0.00000 0.00000 2.78753 R37 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 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0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000018 0.000004 NO Predicted change in Energy=-2.986957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602472 5.320587 7.275784 2 9 0 -1.119152 7.952035 3.828781 3 9 0 3.884856 9.618824 3.853073 4 8 0 3.103387 5.632190 4.900496 5 1 0 3.261715 5.388479 3.966749 6 7 0 5.284399 7.423978 0.958198 7 7 0 4.383101 6.024204 2.473716 8 7 0 4.961329 7.076814 3.091399 9 7 0 2.044152 7.546162 8.476810 10 7 0 -0.357414 9.391256 15.466294 11 6 0 4.599637 6.279307 1.195784 12 6 0 5.489942 7.900232 2.173463 13 6 0 4.931844 7.178741 4.542067 14 6 0 3.527086 6.935599 5.058857 15 6 0 2.413291 8.014041 4.917153 16 6 0 1.054575 7.524849 4.576889 17 6 0 0.110749 8.382446 4.145515 18 6 0 0.345736 9.813701 4.261780 19 6 0 1.634882 10.188164 4.203235 20 6 0 2.660067 9.353692 4.354599 21 6 0 3.056705 7.588229 6.290873 22 6 0 2.273411 6.928342 7.355948 23 6 0 0.972419 5.537709 8.855433 24 6 0 1.307087 6.770674 9.344714 25 6 0 0.949168 7.317501 10.667130 26 6 0 0.335741 6.520325 11.642478 27 6 0 -0.003996 7.049144 12.877414 28 6 0 0.273131 8.393227 13.154189 29 6 0 0.890760 9.198531 12.191445 30 6 0 1.224884 8.659423 10.958115 31 6 0 -0.076149 8.946290 14.435035 32 1 0 4.250978 5.616860 0.416940 33 1 0 5.997883 8.817147 2.434970 34 1 0 0.823172 6.473131 4.691291 35 1 0 -0.477181 10.450436 4.580971 36 1 0 3.682819 8.380616 6.688899 37 1 0 0.394886 4.755526 9.325780 38 1 0 0.127417 5.474650 11.443560 39 1 0 -0.477850 6.429105 13.629924 40 1 0 1.103651 10.238277 12.413231 41 1 0 1.703037 9.273209 10.204117 42 1 0 5.311349 8.158865 4.820305 43 1 0 5.575023 6.403484 4.967591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119920 0.000000 3 F 5.949712 5.274360 0.000000 4 O 2.826983 4.935594 4.195360 0.000000 5 H 3.702352 5.077681 4.277505 0.977930 0.000000 6 N 7.608727 7.037368 3.893119 4.848611 4.157629 7 N 5.593463 5.985610 3.882290 2.771391 1.972511 8 N 5.645824 6.187244 2.863696 2.968454 2.550569 9 N 2.567242 5.636967 5.391017 4.192289 5.145747 10 N 9.353927 11.750885 12.365902 11.736430 12.702750 11 C 6.846061 6.514234 4.327179 4.047520 3.203413 12 C 6.913803 6.813434 2.889801 4.275087 3.806543 13 C 4.691552 6.141768 2.743156 2.421475 2.515026 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670867 3.696830 2.423448 2.479864 2.918333 16 C 3.527463 2.338213 3.594320 2.807937 3.131743 17 C 4.625884 1.340982 3.982215 4.133979 4.350216 18 C 5.554429 2.408149 3.567968 5.049518 5.307784 19 C 5.756294 3.567239 2.347157 4.837311 5.073410 20 C 5.090949 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861279 3.279028 2.400295 3.206631 22 C 1.743978 4.999834 4.701658 2.897950 3.851571 23 C 1.714468 5.955742 7.082471 4.493493 5.400220 24 C 2.543713 6.140665 6.701864 4.926856 5.886726 25 C 3.989449 7.172419 7.768251 6.382398 7.346027 26 C 4.702340 8.075913 9.103392 7.341864 8.292118 27 C 6.078397 9.161689 10.157025 8.677258 9.634450 28 C 6.764903 9.439085 10.052731 9.151891 10.117767 29 C 6.301485 8.690665 8.869595 8.412636 9.369288 30 C 4.984974 7.538057 7.647060 7.027635 7.982917 31 C 8.198681 10.703692 11.319001 10.583012 11.549215 32 H 7.358404 6.777315 5.287417 4.628118 3.692146 33 H 7.414785 7.303650 2.668067 4.959926 4.646366 34 H 2.935178 2.589151 4.468994 2.439330 2.765488 35 H 6.156487 2.686992 4.499865 6.011494 6.322976 36 H 3.746472 5.605612 3.100950 3.329860 4.066978 37 H 2.445412 6.536587 8.110615 5.261906 6.110528 38 H 4.423785 8.104086 9.429104 7.189777 8.107647 39 H 6.777289 9.939466 11.171138 9.469068 10.413655 40 H 7.129226 9.157540 9.021925 9.036381 9.976014 41 H 4.920210 7.096137 6.724251 6.583798 7.511682 42 H 5.276454 6.509780 2.258739 3.356428 3.550295 43 H 4.720337 6.964688 3.799635 2.590054 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619984 6.142708 0.000000 10 N 15.690286 14.234346 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192428 14.598427 13 C 3.609509 2.431491 1.454543 4.894483 12.337350 14 C 4.487992 2.871647 2.438829 3.775485 11.376921 15 C 4.925927 3.716180 3.271738 3.609201 10.993539 16 C 5.567451 4.213592 4.203586 4.023568 11.138058 17 C 6.151772 5.158412 5.132636 4.816381 11.375276 18 C 6.404282 5.818744 5.492180 5.078664 11.234501 19 C 5.611592 5.280389 4.688488 5.040945 11.465636 20 C 4.706002 4.194289 3.475004 4.543032 11.514181 21 C 5.781611 4.333150 3.758427 2.409430 9.954670 22 C 7.088223 5.394854 5.043146 1.300228 8.874959 23 C 9.193340 7.252292 7.176652 2.307780 7.766709 24 C 9.304809 7.565031 7.249217 1.377644 6.863800 25 C 10.633388 8.977558 8.575959 2.459426 5.388839 26 C 11.809304 10.034613 9.737900 3.740650 4.831591 27 C 13.045127 11.337286 10.973664 4.879267 3.508944 28 C 13.220985 11.686601 11.179082 5.072663 2.596050 29 C 12.191758 10.803105 10.192255 4.226009 3.509945 30 C 10.862980 9.428878 8.851604 2.840321 4.833521 31 C 14.583486 13.095673 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576351 16.185376 33 H 2.151938 3.226384 2.129342 7.331522 14.509817 34 H 5.894289 4.218089 4.477547 4.119750 11.225414 35 H 7.448472 6.903217 6.570962 5.474440 10.937388 36 H 6.026703 4.879636 4.034413 2.564794 9.715324 37 H 10.052084 8.029083 8.068970 3.350892 7.730580 38 H 11.846398 9.943387 9.782240 4.094708 5.635357 39 H 13.955856 12.175951 11.877066 5.844903 3.487277 40 H 12.514661 11.283048 10.572279 4.860806 3.489032 41 H 10.086270 8.803288 8.125969 2.466301 5.652424 42 H 3.931496 3.305284 2.069411 4.941661 12.123973 43 H 4.147421 2.789971 2.085687 5.107581 12.423500 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620611 1.516421 0.000000 15 C 4.651666 4.123902 2.679837 1.556810 0.000000 16 C 5.054771 5.058641 3.892842 2.587049 1.483643 17 C 5.768382 5.749542 4.984889 3.820853 2.456185 18 C 6.323603 5.872418 5.296600 4.363462 2.818346 19 C 5.754450 4.920985 4.476762 3.858978 2.417108 20 C 4.815796 3.857213 3.150639 2.663621 1.473780 21 C 5.482140 4.792813 2.596565 1.471410 1.575565 22 C 6.616661 6.176471 3.879161 2.616941 2.673207 23 C 8.507462 8.404657 6.080720 4.784810 4.870152 24 C 8.802693 8.378486 6.030821 4.829510 4.730005 25 C 10.203440 9.648865 7.307350 6.184193 5.974200 26 C 11.285935 10.868863 8.483720 7.328110 7.195652 27 C 12.579609 12.061603 9.687999 8.579701 8.374966 28 C 12.891500 12.166943 9.866470 8.845750 8.518969 29 C 11.965877 11.099461 8.883856 7.933782 7.525719 30 C 10.599860 9.794754 7.556431 6.562998 6.190481 31 C 14.291730 13.506360 11.228314 10.243969 9.882129 32 H 1.080276 3.135951 4.463152 4.879599 5.419916 33 H 3.151397 1.080335 2.874138 4.065691 4.433453 34 H 5.149547 5.491340 4.171491 2.767695 2.225735 35 H 7.391340 6.921430 6.321634 5.349450 3.795243 36 H 5.952342 4.887293 2.759249 2.183887 2.210241 37 H 9.278937 9.327615 7.024234 5.724510 5.841906 38 H 11.210046 10.980656 8.580037 7.379468 7.366662 39 H 13.431722 13.001125 10.602636 9.474135 9.315745 40 H 12.398649 11.382393 9.272058 8.418286 7.928025 41 H 9.924909 8.984271 6.846225 5.938458 5.481054 42 H 4.144446 2.665438 1.087237 2.176438 2.903290 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052074 3.624842 2.650158 22 C 3.092662 4.135022 4.649206 4.579712 3.878134 23 C 4.718200 5.569410 6.307019 6.611243 6.137376 24 C 4.833705 5.573213 6.001703 6.182354 5.779601 25 C 6.094682 6.660970 6.900990 7.105833 6.849912 26 C 7.172750 7.728038 8.082149 8.395425 8.157429 27 C 8.381264 8.833851 9.055067 9.369139 9.222068 28 C 8.656490 9.010144 9.005441 9.230155 9.168028 29 C 7.798046 8.124740 7.972144 8.083601 8.035589 30 C 6.483542 6.908656 6.851727 6.937835 6.793245 31 C 10.024075 10.306652 10.218880 10.447948 10.453136 32 H 5.582346 6.220308 6.902694 6.486664 5.656860 33 H 5.540229 6.145996 6.023049 4.903287 3.887656 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727977 37 H 5.536814 6.330121 7.157629 7.569123 7.140505 38 H 7.225933 7.856017 8.393628 8.769947 8.468450 39 H 9.246969 9.701340 9.994794 10.366129 10.219168 40 H 8.292971 8.531418 8.197613 8.227318 8.255088 41 H 5.928151 6.327361 6.119295 6.070616 5.927837 42 H 4.310609 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309966 7.333525 9.053363 9.471163 10.902318 33 H 5.002875 6.454091 8.788193 8.598615 9.772764 34 H 2.964924 3.067704 4.270523 4.687969 6.036513 35 H 4.858431 5.260362 6.671376 6.278337 6.992216 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144000 6.479123 6.199312 7.343152 43 H 3.081659 4.108572 6.086776 6.124485 7.397210 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244609 13.629710 12.757681 11.381160 33 H 11.050495 12.173455 12.159529 11.018936 9.769871 34 H 6.968416 8.247945 8.695398 7.980269 6.649385 35 H 8.122284 8.979068 8.848455 7.833125 6.839058 36 H 6.261115 7.325513 7.309316 6.224355 4.934104 37 H 2.912921 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716037 9.741262 8.657726 7.390701 43 H 8.486333 9.700909 9.954372 9.051999 7.739467 31 32 33 34 35 31 C 0.000000 32 H 15.043807 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092861 5.545551 6.112530 0.000000 35 H 9.976265 7.940913 7.014229 4.185935 0.000000 36 H 8.628583 6.877400 4.862714 3.975741 5.102266 37 H 6.624868 9.745705 9.765940 4.961056 7.463626 38 H 4.587227 11.773288 11.260077 6.861061 8.498183 39 H 2.673161 14.057187 13.151610 9.032926 9.902255 40 H 2.673733 13.235338 11.204410 8.595543 7.993018 41 H 4.601418 10.754057 8.888945 6.245467 6.144835 42 H 11.049353 5.193824 2.567973 4.796048 6.230222 43 H 11.315216 4.804195 3.524024 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610016 2.252481 0.000000 39 H 8.324505 4.699808 2.461203 0.000000 40 H 6.547595 6.332083 4.958371 4.300149 0.000000 41 H 4.131951 4.784579 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828684 10.682522 8.926433 43 H 3.233016 6.967309 8.513361 10.567589 9.494018 41 42 43 41 H 0.000000 42 H 6.576253 0.000000 43 H 7.116798 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3963936037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3322 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000624 -0.000000235 -0.000000679 2 9 -0.000000348 0.000000190 0.000000444 3 9 -0.000000741 0.000001446 0.000000497 4 8 0.000000298 0.000000866 -0.000000701 5 1 0.000000275 0.000001260 -0.000000831 6 7 -0.000000519 0.000002715 -0.000000255 7 7 -0.000000097 0.000001990 -0.000000690 8 7 -0.000000178 0.000002004 -0.000000448 9 7 0.000000166 -0.000000527 -0.000000027 10 7 0.000000329 -0.000003431 0.000000812 11 6 -0.000000178 0.000002516 -0.000000749 12 6 -0.000000508 0.000002379 -0.000000240 13 6 -0.000000095 0.000001454 -0.000000371 14 6 0.000000004 0.000000947 -0.000000372 15 6 -0.000000270 0.000000731 0.000000135 16 6 -0.000000210 0.000000466 0.000000073 17 6 -0.000000493 0.000000445 0.000000403 18 6 -0.000000774 0.000000409 0.000000919 19 6 -0.000000890 0.000000635 0.000000932 20 6 -0.000000811 0.000001044 0.000000478 21 6 -0.000000080 0.000000425 -0.000000051 22 6 0.000000230 -0.000000135 -0.000000248 23 6 0.000000687 -0.000000949 -0.000000538 24 6 0.000000423 -0.000001046 -0.000000183 25 6 0.000000425 -0.000001535 0.000000022 26 6 0.000000715 -0.000002012 -0.000000143 27 6 0.000000705 -0.000002503 0.000000027 28 6 0.000000379 -0.000002531 0.000000425 29 6 0.000000073 -0.000002052 0.000000641 30 6 0.000000097 -0.000001535 0.000000448 31 6 0.000000376 -0.000003033 0.000000645 32 1 -0.000000124 0.000002655 -0.000000829 33 1 -0.000000724 0.000002405 0.000000042 34 1 0.000000075 0.000000369 -0.000000235 35 1 -0.000000936 0.000000096 0.000001193 36 1 -0.000000218 0.000000460 0.000000108 37 1 0.000000935 -0.000001238 -0.000000766 38 1 0.000000966 -0.000002008 -0.000000499 39 1 0.000000932 -0.000002867 -0.000000136 40 1 -0.000000172 -0.000002058 0.000000957 41 1 -0.000000131 -0.000001186 0.000000594 42 1 -0.000000332 0.000001479 -0.000000110 43 1 0.000000115 0.000001495 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000030 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 20 113 DE= 1.32D-11 DEPred=-2.99D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00227 0.00397 0.00971 0.01053 Eigenvalues --- 0.01338 0.01591 0.01619 0.01667 0.01809 Eigenvalues --- 0.01875 0.01918 0.01982 0.02043 0.02093 Eigenvalues --- 0.02118 0.02146 0.02152 0.02185 0.02203 Eigenvalues --- 0.02212 0.02231 0.02253 0.02350 0.02457 Eigenvalues --- 0.02505 0.02542 0.02584 0.02613 0.02744 Eigenvalues --- 0.03153 0.03364 0.03610 0.04806 0.05326 Eigenvalues --- 0.05856 0.06271 0.06640 0.07203 0.07475 Eigenvalues --- 0.08429 0.08876 0.09172 0.10387 0.12410 Eigenvalues --- 0.13214 0.15051 0.15753 0.15829 0.15959 Eigenvalues --- 0.15998 0.16005 0.16009 0.16031 0.16263 Eigenvalues --- 0.16350 0.16895 0.17877 0.20850 0.21253 Eigenvalues --- 0.22008 0.22366 0.22795 0.22924 0.23851 Eigenvalues --- 0.23945 0.24334 0.24535 0.24809 0.24973 Eigenvalues --- 0.25672 0.25806 0.26098 0.28203 0.28952 Eigenvalues --- 0.29896 0.30446 0.30877 0.32320 0.33011 Eigenvalues --- 0.33257 0.33723 0.34320 0.34935 0.34978 Eigenvalues --- 0.35039 0.35263 0.35287 0.35385 0.35421 Eigenvalues --- 0.35439 0.35522 0.35635 0.35741 0.36015 Eigenvalues --- 0.36187 0.36796 0.38220 0.39868 0.42190 Eigenvalues --- 0.42508 0.44584 0.45764 0.46107 0.46374 Eigenvalues --- 0.46705 0.47816 0.48524 0.48972 0.50050 Eigenvalues --- 0.51173 0.51645 0.52590 0.53585 0.54107 Eigenvalues --- 0.55799 0.56906 0.57163 0.58831 0.62363 Eigenvalues --- 0.64842 0.67960 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.10916089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11608271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.361185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602484 5.320580 7.275787 2 9 0 -1.119149 7.952053 3.828805 3 9 0 3.884867 9.618821 3.853078 4 8 0 3.103387 5.632186 4.900495 5 1 0 3.261704 5.388479 3.966744 6 7 0 5.284391 7.423979 0.958192 7 7 0 4.383079 6.024210 2.473706 8 7 0 4.961324 7.076810 3.091392 9 7 0 2.044159 7.546158 8.476810 10 7 0 -0.357444 9.391267 15.466277 11 6 0 4.599615 6.279316 1.195775 12 6 0 5.489944 7.900224 2.173458 13 6 0 4.931848 7.178729 4.542061 14 6 0 3.527091 6.935593 5.058856 15 6 0 2.413300 8.014039 4.917157 16 6 0 1.054580 7.524854 4.576898 17 6 0 0.110756 8.382458 4.145534 18 6 0 0.345749 9.813710 4.261806 19 6 0 1.634897 10.188168 4.203253 20 6 0 2.660079 9.353691 4.354608 21 6 0 3.056716 7.588222 6.290876 22 6 0 2.273422 6.928336 7.355950 23 6 0 0.972428 5.537704 8.855435 24 6 0 1.307094 6.770670 9.344714 25 6 0 0.949169 7.317500 10.667128 26 6 0 0.335766 6.520317 11.642486 27 6 0 -0.003978 7.049139 12.877418 28 6 0 0.273117 8.393231 13.154180 29 6 0 0.890722 9.198542 12.191426 30 6 0 1.224854 8.659431 10.958099 31 6 0 -0.076172 8.946298 14.435022 32 1 0 4.250944 5.616878 0.416928 33 1 0 5.997898 8.817132 2.434968 34 1 0 0.823174 6.473136 4.691296 35 1 0 -0.477162 10.450448 4.581009 36 1 0 3.682834 8.380607 6.688901 37 1 0 0.394893 4.755522 9.325780 38 1 0 0.127470 5.474635 11.443578 39 1 0 -0.477813 6.429095 13.629936 40 1 0 1.103588 10.238296 12.413202 41 1 0 1.702989 9.273222 10.204094 42 1 0 5.311361 8.158850 4.820301 43 1 0 5.575024 6.403466 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826981 4.935597 4.195361 0.000000 5 H 3.702348 5.077678 4.277504 0.977930 0.000000 6 N 7.608727 7.037373 3.893118 4.848614 4.157633 7 N 5.593459 5.985599 3.882281 2.771389 1.972511 8 N 5.645822 6.187243 2.863694 2.968454 2.550570 9 N 2.567242 5.636952 5.391015 4.192289 5.145745 10 N 9.353926 11.750842 12.365896 11.736430 12.702748 11 C 6.846058 6.514228 4.327172 4.047521 3.203415 12 C 6.913803 6.813441 2.889804 4.275089 3.806546 13 C 4.691549 6.141769 2.743157 2.421475 2.515028 14 C 3.350695 4.912613 2.963379 1.379665 1.912250 15 C 3.670868 3.696830 2.423448 2.479863 2.918328 16 C 3.527467 2.338213 3.594320 2.807938 3.131737 17 C 4.625887 1.340982 3.982216 4.133982 4.350212 18 C 5.554429 2.408150 3.567968 5.049518 5.307780 19 C 5.756294 3.567239 2.347157 4.837311 5.073406 20 C 5.090951 4.064926 1.349790 3.787363 4.029305 21 C 2.868282 4.861277 3.279028 2.400294 3.206630 22 C 1.743979 4.999829 4.701657 2.897949 3.851568 23 C 1.714468 5.955735 7.082470 4.493491 5.400217 24 C 2.543713 6.140650 6.701861 4.926855 5.886723 25 C 3.989449 7.172395 7.768248 6.382397 7.346025 26 C 4.702340 8.075905 9.103390 7.341862 8.292115 27 C 6.078397 9.161673 10.157022 8.677256 9.634447 28 C 6.764902 9.439049 10.052726 9.151891 10.117764 29 C 6.301484 8.690613 8.869588 8.412637 9.369286 30 C 4.984973 7.538008 7.647053 7.027636 7.982915 31 C 8.198680 10.703651 11.318995 10.583012 11.549213 32 H 7.358401 6.777304 5.287408 4.628119 3.692148 33 H 7.414787 7.303664 2.668078 4.959929 4.646370 34 H 2.935183 2.589152 4.468994 2.439331 2.765481 35 H 6.156484 2.686994 4.499865 6.011493 6.322971 36 H 3.746472 5.605608 3.100948 3.329860 4.066978 37 H 2.445412 6.536579 8.110614 5.261904 6.110524 38 H 4.423786 8.104099 9.429103 7.189773 8.107643 39 H 6.777289 9.939461 11.171136 9.469065 10.413652 40 H 7.129225 9.157474 9.021917 9.036382 9.976013 41 H 4.920210 7.096074 6.724242 6.583800 7.511681 42 H 5.276453 6.509784 2.258742 3.356428 3.550297 43 H 4.720333 6.964688 3.799637 2.590051 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619980 6.142708 0.000000 10 N 15.690286 14.234343 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337359 14 C 4.487992 2.871643 2.438827 3.775485 11.376922 15 C 4.925925 3.716167 3.271733 3.609198 10.993530 16 C 5.567451 4.213579 4.203583 4.023561 11.138038 17 C 6.151775 5.158400 5.132635 4.816368 11.375242 18 C 6.404285 5.818733 5.492178 5.078647 11.234461 19 C 5.611593 5.280377 4.688486 5.040933 11.465608 20 C 4.706001 4.194277 3.475000 4.543026 11.514168 21 C 5.781611 4.333146 3.758426 2.409430 9.954670 22 C 7.088223 5.394850 5.043145 1.300228 8.874958 23 C 9.193340 7.252288 7.176651 2.307781 7.766708 24 C 9.304809 7.565027 7.249217 1.377644 6.863800 25 C 10.633387 8.977555 8.575959 2.459426 5.388839 26 C 11.809302 10.034609 9.737898 3.740649 4.831591 27 C 13.045126 11.337282 10.973663 4.879266 3.508945 28 C 13.220985 11.686597 11.179084 5.072663 2.596050 29 C 12.191758 10.803102 10.192260 4.226010 3.509945 30 C 10.862980 9.428876 8.851608 2.840323 4.833520 31 C 14.583485 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129342 7.331527 14.509825 34 H 5.894288 4.218076 4.477544 4.119745 11.225398 35 H 7.448477 6.903206 6.570960 5.474416 10.937334 36 H 6.026703 4.879632 4.034413 2.564796 9.715329 37 H 10.052084 8.029080 8.068969 3.350892 7.730578 38 H 11.846396 9.943381 9.782234 4.094705 5.635358 39 H 13.955855 12.175946 11.877064 5.844902 3.487277 40 H 12.514661 11.283047 10.572287 4.860808 3.489032 41 H 10.086270 8.803287 8.125977 2.466304 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123984 43 H 4.147420 2.789975 2.085687 5.107589 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651658 4.123903 2.679836 1.556809 0.000000 16 C 5.054763 5.058644 3.892842 2.587049 1.483643 17 C 5.768374 5.749548 4.984890 3.820854 2.456185 18 C 6.323596 5.872424 5.296600 4.363460 2.818345 19 C 5.754442 4.920990 4.476762 3.858976 2.417107 20 C 4.815787 3.857216 3.150640 2.663620 1.473781 21 C 5.482137 4.792814 2.596566 1.471410 1.575566 22 C 6.616658 6.176472 3.879162 2.616941 2.673206 23 C 8.507459 8.404657 6.080720 4.784810 4.870152 24 C 8.802689 8.378487 6.030823 4.829510 4.730002 25 C 10.203436 9.648867 7.307354 6.184193 5.974195 26 C 11.285932 10.868862 8.483720 7.328109 7.195651 27 C 12.579606 12.061604 9.688000 8.579700 8.374964 28 C 12.891496 12.166946 9.866477 8.845751 8.518962 29 C 11.965873 11.099466 8.883869 7.933784 7.525708 30 C 10.599856 9.794759 7.556443 6.563001 6.190470 31 C 14.291726 13.506364 11.228323 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419905 33 H 3.151397 1.080335 2.874137 4.065693 4.433459 34 H 5.149538 5.491342 4.171491 2.767695 2.225735 35 H 7.391333 6.921437 6.321633 5.349447 3.795241 36 H 5.952339 4.887293 2.759251 2.183887 2.210240 37 H 9.278935 9.327616 7.024234 5.724510 5.841905 38 H 11.210043 10.980653 8.580030 7.379464 7.366665 39 H 13.431719 13.001124 10.602634 9.474133 9.315745 40 H 12.398645 11.382401 9.272075 8.418290 7.928010 41 H 9.924905 8.984279 6.846243 5.938462 5.481039 42 H 4.144445 2.665437 1.087237 2.176438 2.903292 43 H 3.897863 3.170903 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052069 3.624839 2.650158 22 C 3.092660 4.135017 4.649198 4.579707 3.878132 23 C 4.718198 5.569404 6.307010 6.611238 6.137375 24 C 4.833698 5.573200 6.001686 6.182343 5.779596 25 C 6.094671 6.660950 6.900966 7.105817 6.849905 26 C 7.172748 7.728032 8.082139 8.395418 8.157426 27 C 8.381258 8.833838 9.055050 9.369127 9.222064 28 C 8.656473 9.010115 9.005406 9.230131 9.168017 29 C 7.798021 8.124698 7.972095 8.083567 8.035572 30 C 6.483517 6.908616 6.851681 6.937803 6.793230 31 C 10.024057 10.306620 10.218842 10.447923 10.453123 32 H 5.582334 6.220297 6.902683 6.486651 5.656849 33 H 5.540238 6.146009 6.023063 4.903300 3.887666 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385026 4.368147 3.693205 2.727974 37 H 5.536811 6.330114 7.157620 7.569117 7.140503 38 H 7.225941 7.856026 8.393632 8.769950 8.468452 39 H 9.246968 9.701336 9.994785 10.366124 10.219166 40 H 8.292939 8.531364 8.197551 8.227275 8.255067 41 H 5.928117 6.327307 6.119233 6.070573 5.927815 42 H 4.310612 5.248962 5.263818 4.244439 2.945133 43 H 4.673816 5.869446 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449926 6.306076 5.207906 4.267767 2.792789 29 C 6.488541 5.517927 4.953509 3.764532 2.421822 30 C 5.127005 4.131787 3.772280 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230997 32 H 6.309963 7.333522 9.053360 9.471159 10.902312 33 H 5.002878 6.454095 8.788196 8.598618 9.772769 34 H 2.964925 3.067704 4.270522 4.687964 6.036505 35 H 4.858423 5.260351 6.671363 6.278314 6.992183 36 H 1.085505 2.130842 4.485785 3.910164 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292700 4.840150 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951293 6.156309 5.896649 4.634809 3.406415 41 H 4.470468 3.733070 4.038155 2.675450 2.146507 42 H 2.751659 4.144002 6.479124 6.199315 7.343158 43 H 3.081661 4.108575 6.086778 6.124491 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629703 12.757672 11.381152 33 H 11.050496 12.173458 12.159535 11.018947 9.769881 34 H 6.968416 8.247942 8.695385 7.980248 6.649365 35 H 8.122268 8.979043 8.848408 7.833060 6.838997 36 H 6.261113 7.325512 7.309320 6.224363 4.934112 37 H 2.912923 4.246635 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716039 9.741271 8.657741 7.390716 43 H 8.486334 9.700914 9.954387 9.052023 7.739490 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092846 5.545539 6.112537 0.000000 35 H 9.976214 7.940903 7.014243 4.185934 0.000000 36 H 8.628587 6.877396 4.862717 3.975742 5.102256 37 H 6.624866 9.745702 9.765942 4.961055 7.463613 38 H 4.587227 11.773286 11.260073 6.861072 8.498185 39 H 2.673161 14.057183 13.151610 9.032928 9.902241 40 H 2.673733 13.235328 11.204424 8.595515 7.992936 41 H 4.601417 10.754047 8.888958 6.245438 6.144755 42 H 11.049363 5.193823 2.567972 4.796050 6.230222 43 H 11.315233 4.804198 3.524019 4.760385 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610010 2.252488 0.000000 39 H 8.324503 4.699810 2.461204 0.000000 40 H 6.547606 6.332079 4.958371 4.300149 0.000000 41 H 4.131965 4.784576 4.295095 4.957958 2.484111 42 H 2.488562 7.486898 8.828676 10.682521 8.926454 43 H 3.233020 6.967310 8.513351 10.567589 9.494049 41 42 43 41 H 0.000000 42 H 6.576275 0.000000 43 H 7.116829 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971736482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000003 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3151 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2138 1821. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000000256 -0.000000610 2 9 -0.000000414 0.000000226 0.000000416 3 9 -0.000000785 0.000001449 0.000000454 4 8 0.000000303 0.000001159 -0.000000726 5 1 0.000000317 0.000001219 -0.000000837 6 7 -0.000000614 0.000002725 -0.000000399 7 7 0.000000157 0.000002000 -0.000000880 8 7 -0.000000192 0.000001917 -0.000000221 9 7 0.000000200 -0.000000577 0.000000005 10 7 0.000000361 -0.000003413 0.000000925 11 6 -0.000000189 0.000002539 -0.000000604 12 6 -0.000000504 0.000002388 -0.000000412 13 6 -0.000000188 0.000001609 -0.000000513 14 6 -0.000000141 0.000000422 -0.000000141 15 6 -0.000000360 0.000001069 0.000000228 16 6 -0.000000056 0.000000459 0.000000081 17 6 -0.000000372 0.000000034 0.000000546 18 6 -0.000000971 0.000000614 0.000000807 19 6 -0.000000829 0.000001010 0.000000925 20 6 -0.000000603 0.000000543 0.000000642 21 6 -0.000000023 0.000000528 -0.000000424 22 6 0.000000140 -0.000000085 -0.000000193 23 6 0.000000608 -0.000000999 -0.000000601 24 6 0.000000467 -0.000000935 -0.000000192 25 6 0.000000397 -0.000001596 0.000000007 26 6 0.000000661 -0.000002026 -0.000000145 27 6 0.000000672 -0.000002454 0.000000012 28 6 0.000000365 -0.000002358 0.000000635 29 6 0.000000074 -0.000002138 0.000000688 30 6 0.000000133 -0.000001478 0.000000502 31 6 0.000000396 -0.000003179 0.000000318 32 1 -0.000000105 0.000002617 -0.000000806 33 1 -0.000000670 0.000002455 0.000000097 34 1 0.000000051 0.000000485 -0.000000250 35 1 -0.000000994 0.000000055 0.000001126 36 1 -0.000000239 0.000000391 0.000000191 37 1 0.000000955 -0.000001233 -0.000000731 38 1 0.000000941 -0.000001970 -0.000000524 39 1 0.000000909 -0.000002840 -0.000000142 40 1 -0.000000126 -0.000002117 0.000000977 41 1 -0.000000084 -0.000001232 0.000000583 42 1 -0.000000387 0.000001470 -0.000000103 43 1 0.000000107 0.000001505 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000077 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 20 114 DE= -1.36D-11 DEPred=-8.36D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00231 0.00401 0.00939 0.01083 Eigenvalues --- 0.01346 0.01594 0.01600 0.01666 0.01808 Eigenvalues --- 0.01878 0.01920 0.01978 0.02052 0.02093 Eigenvalues --- 0.02118 0.02146 0.02153 0.02186 0.02203 Eigenvalues --- 0.02211 0.02230 0.02263 0.02355 0.02454 Eigenvalues --- 0.02505 0.02540 0.02580 0.02605 0.02757 Eigenvalues --- 0.03078 0.03363 0.03592 0.04879 0.05311 Eigenvalues --- 0.05867 0.06270 0.06639 0.07223 0.07485 Eigenvalues --- 0.08426 0.08785 0.09190 0.10347 0.12227 Eigenvalues --- 0.13308 0.15290 0.15731 0.15820 0.15997 Eigenvalues --- 0.16005 0.16007 0.16022 0.16031 0.16286 Eigenvalues --- 0.16404 0.16806 0.17875 0.20790 0.21206 Eigenvalues --- 0.22009 0.22397 0.22843 0.23014 0.23848 Eigenvalues --- 0.23973 0.24345 0.24534 0.24816 0.24982 Eigenvalues --- 0.25785 0.25946 0.26219 0.28154 0.28873 Eigenvalues --- 0.29998 0.30185 0.30817 0.32285 0.32900 Eigenvalues --- 0.33322 0.33699 0.34360 0.34933 0.34961 Eigenvalues --- 0.35045 0.35280 0.35287 0.35388 0.35418 Eigenvalues --- 0.35439 0.35543 0.35649 0.35746 0.36011 Eigenvalues --- 0.36194 0.36751 0.38217 0.40152 0.42246 Eigenvalues --- 0.42508 0.44368 0.45740 0.46031 0.46520 Eigenvalues --- 0.46652 0.47847 0.48458 0.49316 0.49793 Eigenvalues --- 0.51046 0.51666 0.52592 0.53672 0.54532 Eigenvalues --- 0.55808 0.56893 0.57752 0.58807 0.62521 Eigenvalues --- 0.64845 0.67922 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.03827171D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08117087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.56167 D41 2.45405 0.00000 0.00000 -0.00000 -0.00000 2.45405 D42 -0.06517 0.00000 0.00000 0.00001 0.00001 -0.06516 D43 0.07369 -0.00000 0.00000 0.00001 0.00001 0.07370 D44 2.66504 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 -0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19963 -0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88225 0.00000 0.00000 0.00001 0.00001 -2.88224 D48 0.27400 0.00000 0.00000 0.00001 0.00001 0.27401 D49 -0.29369 0.00000 0.00000 0.00001 0.00001 -0.29368 D50 2.86256 -0.00000 0.00000 0.00000 0.00000 2.86256 D51 2.28230 0.00000 0.00000 0.00001 0.00001 2.28232 D52 -0.84463 0.00000 0.00000 0.00001 0.00001 -0.84462 D53 0.08566 -0.00000 0.00000 -0.00001 -0.00001 0.08564 D54 3.07840 -0.00000 0.00000 -0.00001 -0.00001 3.07839 D55 -2.46149 0.00000 0.00000 -0.00000 -0.00000 -2.46150 D56 0.53125 -0.00000 0.00000 -0.00000 -0.00000 0.53125 D57 1.25643 -0.00000 0.00000 -0.00001 -0.00001 1.25641 D58 -2.03401 -0.00000 0.00000 -0.00001 -0.00001 -2.03402 D59 -0.19847 -0.00000 0.00000 -0.00001 -0.00001 -0.19848 D60 -2.55351 -0.00000 0.00000 -0.00001 -0.00001 -2.55351 D61 2.32444 -0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82712 -0.00000 0.00000 -0.00001 -0.00001 -2.82713 D68 0.52388 -0.00000 0.00000 -0.00001 -0.00001 0.52387 D69 0.51188 -0.00000 0.00000 -0.00001 -0.00001 0.51188 D70 -2.42030 -0.00000 0.00000 -0.00001 -0.00001 -2.42031 D71 -0.27672 0.00000 0.00000 0.00001 0.00001 -0.27672 D72 2.63959 0.00000 0.00000 0.00001 0.00001 2.63960 D73 2.73175 -0.00000 0.00000 -0.00000 -0.00000 2.73175 D74 -0.25465 -0.00000 0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13189 -0.00000 0.00000 -0.00002 -0.00002 -0.13190 D76 2.99684 -0.00000 0.00000 -0.00002 -0.00002 2.99682 D77 1.18584 -0.00000 0.00000 -0.00001 -0.00001 1.18583 D78 -1.96862 -0.00000 0.00000 -0.00002 -0.00002 -1.96863 D79 -2.74630 -0.00000 0.00000 -0.00001 -0.00001 -2.74631 D80 0.38243 -0.00000 0.00000 -0.00001 -0.00001 0.38241 D81 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D83 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01284 -0.00000 0.00000 -0.00004 -0.00004 -3.01288 D86 0.12958 -0.00000 0.00000 -0.00004 -0.00004 0.12954 D87 0.13710 -0.00000 0.00000 -0.00005 -0.00005 0.13705 D88 -3.00367 -0.00000 0.00000 -0.00005 -0.00005 -3.00372 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00001 -0.00001 0.01755 D91 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000044 0.000004 NO Predicted change in Energy=-3.743057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602455 5.320593 7.275781 2 9 0 -1.119151 7.952016 3.828751 3 9 0 3.884850 9.618829 3.853081 4 8 0 3.103386 5.632193 4.900498 5 1 0 3.261727 5.388477 3.966754 6 7 0 5.284401 7.423983 0.958204 7 7 0 4.383127 6.024196 2.473725 8 7 0 4.961333 7.076820 3.091407 9 7 0 2.044144 7.546165 8.476810 10 7 0 -0.357380 9.391247 15.466311 11 6 0 4.599660 6.279301 1.195793 12 6 0 5.489932 7.900244 2.173468 13 6 0 4.931840 7.178749 4.542074 14 6 0 3.527081 6.935602 5.058859 15 6 0 2.413282 8.014042 4.917148 16 6 0 1.054571 7.524843 4.576877 17 6 0 0.110746 8.382434 4.145491 18 6 0 0.345725 9.813691 4.261748 19 6 0 1.634871 10.188162 4.203214 20 6 0 2.660056 9.353692 4.354593 21 6 0 3.056693 7.588233 6.290871 22 6 0 2.273399 6.928346 7.355947 23 6 0 0.972407 5.537714 8.855431 24 6 0 1.307079 6.770677 9.344715 25 6 0 0.949167 7.317503 10.667134 26 6 0 0.335718 6.520333 11.642473 27 6 0 -0.004010 7.049149 12.877413 28 6 0 0.273147 8.393223 13.154200 29 6 0 0.890797 9.198521 12.191464 30 6 0 1.224912 8.659416 10.958130 31 6 0 -0.076124 8.946283 14.435049 32 1 0 4.251014 5.616845 0.416951 33 1 0 5.997856 8.817169 2.434976 34 1 0 0.823171 6.473125 4.691284 35 1 0 -0.477200 10.450423 4.580924 36 1 0 3.682803 8.380623 6.688899 37 1 0 0.394876 4.755531 9.325779 38 1 0 0.127370 5.474664 11.443545 39 1 0 -0.477881 6.429115 13.629916 40 1 0 1.103711 10.238260 12.413260 41 1 0 1.703082 9.273196 10.204139 42 1 0 5.311339 8.158876 4.820313 43 1 0 5.575020 6.403496 4.967601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119917 0.000000 3 F 5.949708 5.274361 0.000000 4 O 2.826987 4.935590 4.195358 0.000000 5 H 3.702357 5.077685 4.277509 0.977930 0.000000 6 N 7.608728 7.037353 3.893122 4.848609 4.157627 7 N 5.593472 5.985620 3.882304 2.771394 1.972514 8 N 5.645828 6.187240 2.863699 2.968455 2.550568 9 N 2.567242 5.636986 5.391012 4.192290 5.145749 10 N 9.353928 11.750936 12.365898 11.736431 12.702753 11 C 6.846065 6.514234 4.327191 4.047520 3.203413 12 C 6.913803 6.813415 2.889796 4.275084 3.806540 13 C 4.691556 6.141764 2.743153 2.421476 2.515024 14 C 3.350698 4.912610 2.963377 1.379663 1.912251 15 C 3.670866 3.696829 2.423446 2.479864 2.918339 16 C 3.527460 2.338213 3.594320 2.807935 3.131749 17 C 4.625882 1.340981 3.982215 4.133976 4.350220 18 C 5.554430 2.408149 3.567967 5.049517 5.307788 19 C 5.756295 3.567241 2.347156 4.837312 5.073416 20 C 5.090947 4.064924 1.349790 3.787361 4.029312 21 C 2.868282 4.861281 3.279022 2.400294 3.206632 22 C 1.743979 4.999842 4.701653 2.897951 3.851574 23 C 1.714467 5.955753 7.082467 4.493495 5.400225 24 C 2.543713 6.140686 6.701859 4.926858 5.886730 25 C 3.989449 7.172449 7.768247 6.382399 7.346031 26 C 4.702340 8.075929 9.103387 7.341867 8.292122 27 C 6.078397 9.161713 10.157020 8.677260 9.634454 28 C 6.764904 9.439129 10.052727 9.151893 10.117770 29 C 6.301486 8.690722 8.869591 8.412636 9.369291 30 C 4.984974 7.538110 7.647056 7.027635 7.982919 31 C 8.198682 10.703740 11.318997 10.583013 11.549218 32 H 7.358409 6.777322 5.287433 4.628118 3.692146 33 H 7.414781 7.303622 2.668047 4.959922 4.646362 34 H 2.935172 2.589150 4.468995 2.439328 2.765495 35 H 6.156491 2.686988 4.499865 6.011494 6.322981 36 H 3.746473 5.605615 3.100942 3.329860 4.066978 37 H 2.445412 6.536599 8.110612 5.261909 6.110533 38 H 4.423785 8.104084 9.429099 7.189782 8.107653 39 H 6.777290 9.939482 11.171133 9.469071 10.413659 40 H 7.129227 9.157610 9.021923 9.036379 9.976016 41 H 4.920211 7.096203 6.724248 6.583796 7.511684 42 H 5.276456 6.509777 2.258732 3.356428 3.550293 43 H 4.720343 6.964685 3.799631 2.590055 2.717220 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188017 6.619989 6.142707 0.000000 10 N 15.690283 14.234350 13.666878 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819771 15.424142 12 C 1.321338 2.198802 1.341661 7.192423 14.598419 13 C 3.609510 2.431490 1.454543 4.894480 12.337340 14 C 4.487991 2.871653 2.438830 3.775484 11.376919 15 C 4.925924 3.716193 3.271739 3.609206 10.993548 16 C 5.567443 4.213606 4.203586 4.023579 11.138081 17 C 6.151758 5.158423 5.132633 4.816400 11.375316 18 C 6.404265 5.818754 5.492176 5.078686 11.234548 19 C 5.611581 5.280403 4.688487 5.040960 11.465666 20 C 4.705998 4.194303 3.475005 4.543036 11.514192 21 C 5.781609 4.333156 3.758427 2.409430 9.954670 22 C 7.088222 5.394861 5.043147 1.300228 8.874959 23 C 9.193340 7.252299 7.176654 2.307780 7.766710 24 C 9.304808 7.565038 7.249217 1.377644 6.863800 25 C 10.633386 8.977564 8.575957 2.459426 5.388839 26 C 11.809303 10.034620 9.737902 3.740651 4.831591 27 C 13.045126 11.337293 10.973664 4.879268 3.508944 28 C 13.220983 11.686606 11.179079 5.072663 2.596050 29 C 12.191754 10.803109 10.192248 4.226008 3.509945 30 C 10.862976 9.428883 8.851598 2.840320 4.833521 31 C 14.583483 13.095678 12.551856 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576357 16.185384 33 H 2.151938 3.226383 2.129342 7.331511 14.509800 34 H 5.894284 4.218103 4.477549 4.119758 11.225433 35 H 7.448454 6.903227 6.570959 5.474470 10.937453 36 H 6.026701 4.879640 4.034413 2.564791 9.715319 37 H 10.052085 8.029091 8.068973 3.350892 7.730581 38 H 11.846400 9.943396 9.782245 4.094710 5.635357 39 H 13.955856 12.175958 11.877068 5.844904 3.487276 40 H 12.514656 11.283051 10.572270 4.860805 3.489032 41 H 10.086265 8.803291 8.125960 2.466298 5.652424 42 H 3.931498 3.305285 2.069412 4.941655 12.123960 43 H 4.147423 2.789963 2.085686 5.107576 12.423484 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538172 0.000000 14 C 4.062565 3.620608 1.516422 0.000000 15 C 4.651673 4.123894 2.679837 1.556812 0.000000 16 C 5.054776 5.058629 3.892840 2.587048 1.483643 17 C 5.768382 5.749524 4.984886 3.820852 2.456185 18 C 6.323603 5.872398 5.296598 4.363463 2.818347 19 C 5.754455 4.920969 4.476762 3.858981 2.417110 20 C 4.815803 3.857203 3.150639 2.663622 1.473779 21 C 5.482142 4.792809 2.596565 1.471410 1.575565 22 C 6.616664 6.176468 3.879161 2.616941 2.673208 23 C 8.507466 8.404654 6.080720 4.784810 4.870154 24 C 8.802696 8.378482 6.030818 4.829510 4.730009 25 C 10.203443 9.648860 7.307345 6.184192 5.974206 26 C 11.285939 10.868861 8.483721 7.328112 7.195654 27 C 12.579614 12.061600 9.687997 8.579701 8.374970 28 C 12.891504 12.166936 9.866462 8.845749 8.518977 29 C 11.965881 11.099451 8.883844 7.933779 7.525731 30 C 10.599863 9.794745 7.556419 6.562996 6.190492 31 C 14.291734 13.506352 11.228305 10.243967 9.882138 32 H 1.080276 3.135951 4.463150 4.879602 5.419926 33 H 3.151397 1.080335 2.874139 4.065684 4.433437 34 H 5.149553 5.491332 4.171490 2.767694 2.225735 35 H 7.391338 6.921410 6.321635 5.349454 3.795245 36 H 5.952343 4.887289 2.759248 2.183887 2.210241 37 H 9.278942 9.327614 7.024234 5.724511 5.841908 38 H 11.210051 10.980658 8.580043 7.379471 7.366661 39 H 13.431727 13.001123 10.602637 9.474137 9.315747 40 H 12.398652 11.382380 9.272041 8.418282 7.928039 41 H 9.924912 8.984259 6.846208 5.938453 5.481070 42 H 4.144446 2.665440 1.087237 2.176437 2.903289 43 H 3.897857 3.170911 1.093514 2.117905 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751297 2.363671 1.343708 0.000000 20 C 2.443702 2.736064 2.361429 1.330511 0.000000 21 C 2.636339 3.729882 4.052080 3.624847 2.650158 22 C 3.092665 4.135030 4.649216 4.579721 3.878135 23 C 4.718205 5.569419 6.307031 6.611251 6.137376 24 C 4.833715 5.573231 6.001724 6.182368 5.779604 25 C 6.094696 6.660995 6.901019 7.105852 6.849918 26 C 7.172756 7.728051 8.082167 8.395436 8.157430 27 C 8.381275 8.833871 9.055092 9.369154 9.222072 28 C 8.656510 9.010179 9.005482 9.230181 9.168037 29 C 7.798074 8.124787 7.972198 8.083636 8.035602 30 C 6.483568 6.908700 6.851778 6.937869 6.793258 31 C 10.024097 10.306690 10.218925 10.447977 10.453146 32 H 5.582356 6.220315 6.902700 6.486674 5.656872 33 H 5.540209 6.145968 6.023017 4.903257 3.887634 34 H 1.082934 2.109716 3.401740 3.833871 3.432954 35 H 3.302326 2.193595 1.088351 2.161547 3.331129 36 H 3.478591 4.385034 4.368162 3.693217 2.727977 37 H 5.536819 6.330130 7.157640 7.569131 7.140505 38 H 7.225930 7.856017 8.393631 8.769949 8.468447 39 H 9.246975 9.701354 9.994812 10.366140 10.219169 40 H 8.293005 8.531475 8.197680 8.227362 8.255106 41 H 5.928185 6.327417 6.119360 6.070660 5.927855 42 H 4.310607 5.248955 5.263813 4.244435 2.945129 43 H 4.673815 5.869443 6.282769 5.516590 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721800 3.022997 2.507172 1.401102 27 C 7.282928 5.973924 4.406150 3.778420 2.421960 28 C 7.449927 6.306077 5.207908 4.267768 2.792790 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309970 7.333530 9.053369 9.471170 10.902325 33 H 5.002865 6.454083 8.788186 8.598605 9.772753 34 H 2.964923 3.067706 4.270526 4.687977 6.036525 35 H 4.858441 5.260378 6.671393 6.278367 6.992258 36 H 1.085505 2.130840 4.485782 3.910159 4.942605 37 H 4.931545 3.482846 1.080083 2.212078 2.944515 38 H 6.292706 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068889 4.654643 3.406432 40 H 6.951289 6.156307 5.896653 4.634809 3.406415 41 H 4.470461 3.733066 4.038158 2.675449 2.146506 42 H 2.751655 4.143998 6.479120 6.199307 7.343144 43 H 3.081659 4.108572 6.086777 6.124481 7.397202 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923011 13.244616 13.629718 12.757689 11.381169 33 H 11.050488 12.173446 12.159514 11.018918 9.769854 34 H 6.968420 8.247953 8.695415 7.980292 6.649408 35 H 8.122311 8.979104 8.848511 7.833199 6.839127 36 H 6.261115 7.325511 7.309311 6.224346 4.934095 37 H 2.912919 4.246633 5.282464 5.310203 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407643 3.874556 40 H 3.873876 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601366 9.716032 9.741251 8.657709 7.390685 43 H 8.486333 9.700905 9.954359 9.051978 7.739448 31 32 33 34 35 31 C 0.000000 32 H 15.043815 0.000000 33 H 13.450341 4.167248 0.000000 34 H 10.092879 5.545561 6.112515 0.000000 35 H 9.976327 7.940917 7.014197 4.185934 0.000000 36 H 8.628578 6.877403 4.862706 3.975740 5.102280 37 H 6.624869 9.745712 9.765934 4.961060 7.463643 38 H 4.587226 11.773294 11.260074 6.861056 8.498191 39 H 2.673160 14.057194 13.151603 9.032930 9.902282 40 H 2.673733 13.235348 11.204388 8.595572 7.993108 41 H 4.601418 10.754065 8.888923 6.245495 6.144920 42 H 11.049340 5.193824 2.567974 4.796046 6.230223 43 H 11.315201 4.804189 3.524032 4.760386 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559217 0.000000 38 H 6.610020 2.252475 0.000000 39 H 8.324506 4.699807 2.461203 0.000000 40 H 6.547583 6.332086 4.958370 4.300148 0.000000 41 H 4.131936 4.784581 4.295095 4.957958 2.484111 42 H 2.488557 7.486895 8.828688 10.682521 8.926411 43 H 3.233014 6.967309 8.513370 10.567590 9.493991 41 42 43 41 H 0.000000 42 H 6.576231 0.000000 43 H 7.116770 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266044 0.0637124 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3956585782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000001 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2646 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2490 1746. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000818 -0.000000073 -0.000000762 2 9 -0.000000420 0.000000144 0.000000365 3 9 -0.000000889 0.000001443 0.000000608 4 8 0.000000246 0.000000660 -0.000000292 5 1 0.000000278 0.000001256 -0.000001159 6 7 -0.000000655 0.000002452 0.000000071 7 7 -0.000000323 0.000002149 -0.000000597 8 7 -0.000000273 0.000001833 -0.000000662 9 7 0.000000150 -0.000000509 -0.000000079 10 7 0.000000355 -0.000003507 0.000000703 11 6 -0.000000109 0.000002316 -0.000001110 12 6 -0.000000369 0.000002753 0.000000121 13 6 0.000000058 0.000001340 -0.000000113 14 6 0.000000221 0.000001442 -0.000000694 15 6 -0.000000372 0.000000418 0.000000278 16 6 -0.000000189 0.000000350 0.000000106 17 6 -0.000000459 0.000000966 0.000000358 18 6 -0.000000651 0.000000259 0.000001003 19 6 -0.000001163 -0.000000054 0.000001023 20 6 -0.000000542 0.000001703 0.000000132 21 6 -0.000000181 0.000000352 0.000000113 22 6 0.000000232 -0.000000175 -0.000000399 23 6 0.000000561 -0.000000936 -0.000000339 24 6 0.000000471 -0.000001193 -0.000000223 25 6 0.000000437 -0.000001587 0.000000045 26 6 0.000000626 -0.000001999 0.000000074 27 6 0.000000792 -0.000002677 -0.000000197 28 6 0.000000405 -0.000002535 0.000000429 29 6 0.000000101 -0.000002122 0.000000528 30 6 0.000000125 -0.000001306 0.000000512 31 6 0.000000334 -0.000002869 0.000000749 32 1 -0.000000119 0.000002678 -0.000000866 33 1 -0.000000753 0.000002407 -0.000000074 34 1 0.000000068 0.000000317 -0.000000191 35 1 -0.000000882 0.000000191 0.000001214 36 1 -0.000000198 0.000000474 0.000000015 37 1 0.000000890 -0.000001264 -0.000000804 38 1 0.000000947 -0.000002049 -0.000000504 39 1 0.000000914 -0.000002926 -0.000000137 40 1 -0.000000165 -0.000001976 0.000000925 41 1 -0.000000169 -0.000001154 0.000000646 42 1 -0.000000249 0.000001459 -0.000000148 43 1 0.000000099 0.000001551 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000125 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 20 115 DE= 2.27D-12 DEPred=-3.74D-11 R=-6.07D-02 Trust test=-6.07D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00229 0.00438 0.00962 0.01072 Eigenvalues --- 0.01345 0.01591 0.01618 0.01667 0.01809 Eigenvalues --- 0.01876 0.01921 0.01979 0.02044 0.02093 Eigenvalues --- 0.02119 0.02146 0.02152 0.02185 0.02203 Eigenvalues --- 0.02213 0.02232 0.02257 0.02338 0.02455 Eigenvalues --- 0.02505 0.02540 0.02590 0.02619 0.02746 Eigenvalues --- 0.03138 0.03372 0.03589 0.04805 0.05314 Eigenvalues --- 0.05860 0.06258 0.06643 0.07204 0.07474 Eigenvalues --- 0.08434 0.08858 0.09170 0.10508 0.12494 Eigenvalues --- 0.13248 0.15145 0.15744 0.15829 0.15966 Eigenvalues --- 0.15997 0.16006 0.16008 0.16031 0.16253 Eigenvalues --- 0.16363 0.16945 0.17873 0.20833 0.21257 Eigenvalues --- 0.22007 0.22359 0.22799 0.22924 0.23846 Eigenvalues --- 0.23945 0.24335 0.24526 0.24806 0.24976 Eigenvalues --- 0.25709 0.25818 0.26113 0.28222 0.28945 Eigenvalues --- 0.29913 0.30504 0.30851 0.32329 0.33031 Eigenvalues --- 0.33323 0.33900 0.34312 0.34934 0.34960 Eigenvalues --- 0.35039 0.35265 0.35286 0.35374 0.35417 Eigenvalues --- 0.35439 0.35519 0.35654 0.35742 0.36017 Eigenvalues --- 0.36185 0.36790 0.38284 0.40041 0.42253 Eigenvalues --- 0.42508 0.44629 0.45765 0.45987 0.46322 Eigenvalues --- 0.46692 0.47831 0.48534 0.48956 0.50064 Eigenvalues --- 0.51325 0.51619 0.52606 0.53538 0.54258 Eigenvalues --- 0.55830 0.56879 0.57507 0.58859 0.62379 Eigenvalues --- 0.64861 0.68001 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.65581644D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12203391D-03 Quartic linear search produced a step of -0.50926. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 -0.00000 0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 -0.00000 0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 -0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 -0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88739 0.00000 -0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 0.00000 2.10641 A26 2.03494 -0.00000 0.00000 -0.00000 0.00000 2.03494 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 1.94499 -0.00000 -0.00000 -0.00000 -0.00000 1.94499 A29 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A30 2.10609 0.00000 -0.00000 0.00000 0.00000 2.10609 A31 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A32 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 0.00000 0.00000 -0.00000 0.00000 2.07454 A36 2.08034 -0.00000 -0.00000 0.00000 -0.00000 2.08034 A37 2.01040 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 -0.00000 -0.00000 0.00000 0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13376 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 -0.00000 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0.00001 1.25642 D58 -2.03402 0.00000 0.00001 -0.00000 0.00000 -2.03402 D59 -0.19848 0.00000 0.00000 -0.00000 0.00000 -0.19848 D60 -2.55351 0.00000 0.00000 -0.00000 0.00000 -2.55351 D61 2.32444 0.00000 -0.00000 0.00000 0.00000 2.32444 D62 -0.03060 -0.00000 -0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 -0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 -0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 -0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 0.00000 0.00000 0.00000 -2.82713 D68 0.52387 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 0.00000 -0.00000 0.00000 0.51188 D70 -2.42031 0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 -0.00000 0.00000 -0.00000 -0.27672 D72 2.63960 0.00000 -0.00000 0.00000 -0.00000 2.63959 D73 2.73175 0.00000 0.00000 -0.00000 -0.00000 2.73175 D74 -0.25465 -0.00000 0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13190 0.00000 0.00001 0.00000 0.00001 -0.13189 D76 2.99682 0.00000 0.00001 -0.00000 0.00001 2.99683 D77 1.18583 0.00000 0.00001 0.00000 0.00001 1.18584 D78 -1.96863 0.00000 0.00001 0.00000 0.00001 -1.96862 D79 -2.74631 0.00000 0.00001 0.00000 0.00001 -2.74630 D80 0.38241 0.00000 0.00001 0.00000 0.00001 0.38242 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D83 -3.12600 0.00000 0.00000 -0.00000 0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 0.00000 0.00759 D85 -3.01288 0.00000 0.00002 -0.00001 0.00001 -3.01287 D86 0.12954 0.00000 0.00002 -0.00001 0.00001 0.12955 D87 0.13705 0.00000 0.00002 -0.00001 0.00002 0.13707 D88 -3.00372 0.00000 0.00003 -0.00001 0.00002 -3.00370 D89 -3.13346 0.00000 0.00000 -0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 -0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 0.00000 0.00731 D92 -3.12487 -0.00000 0.00000 -0.00000 0.00000 -3.12487 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00522 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D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.732229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602473 5.320587 7.275785 2 9 0 -1.119151 7.952030 3.828776 3 9 0 3.884855 9.618825 3.853075 4 8 0 3.103387 5.632191 4.900497 5 1 0 3.261715 5.388480 3.966749 6 7 0 5.284399 7.423979 0.958199 7 7 0 4.383101 6.024205 2.473717 8 7 0 4.961329 7.076816 3.091400 9 7 0 2.044151 7.546162 8.476811 10 7 0 -0.357412 9.391256 15.466295 11 6 0 4.599637 6.279309 1.195784 12 6 0 5.489942 7.900233 2.173464 13 6 0 4.931843 7.178742 4.542068 14 6 0 3.527086 6.935599 5.058858 15 6 0 2.413290 8.014042 4.917153 16 6 0 1.054575 7.524848 4.576888 17 6 0 0.110749 8.382443 4.145511 18 6 0 0.345734 9.813699 4.261773 19 6 0 1.634880 10.188163 4.203230 20 6 0 2.660065 9.353691 4.354598 21 6 0 3.056703 7.588230 6.290873 22 6 0 2.273411 6.928342 7.355949 23 6 0 0.972420 5.537708 8.855434 24 6 0 1.307088 6.770674 9.344715 25 6 0 0.949169 7.317501 10.667131 26 6 0 0.335736 6.520327 11.642477 27 6 0 -0.004000 7.049146 12.877413 28 6 0 0.273133 8.393227 13.154190 29 6 0 0.890767 9.198530 12.191449 30 6 0 1.224890 8.659421 10.958118 31 6 0 -0.076147 8.946290 14.435036 32 1 0 4.250978 5.616862 0.416940 33 1 0 5.997884 8.817147 2.434972 34 1 0 0.823172 6.473130 4.691292 35 1 0 -0.477185 10.450434 4.580961 36 1 0 3.682818 8.380616 6.688899 37 1 0 0.394889 4.755525 9.325782 38 1 0 0.127407 5.474653 11.443557 39 1 0 -0.477858 6.429108 13.629922 40 1 0 1.103662 10.238274 12.413237 41 1 0 1.703048 9.273206 10.204122 42 1 0 5.311348 8.158866 4.820306 43 1 0 5.575022 6.403485 4.967592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826983 4.935592 4.195359 0.000000 5 H 3.702352 5.077679 4.277505 0.977930 0.000000 6 N 7.608728 7.037365 3.893120 4.848611 4.157630 7 N 5.593464 5.985606 3.882289 2.771391 1.972511 8 N 5.645824 6.187242 2.863696 2.968454 2.550569 9 N 2.567241 5.636971 5.391016 4.192289 5.145747 10 N 9.353927 11.750892 12.365901 11.736430 12.702750 11 C 6.846061 6.514229 4.327179 4.047520 3.203413 12 C 6.913803 6.813432 2.889802 4.275087 3.806543 13 C 4.691551 6.141767 2.743156 2.421475 2.515026 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670867 3.696830 2.423448 2.479864 2.918333 16 C 3.527465 2.338213 3.594320 2.807936 3.131742 17 C 4.625886 1.340982 3.982215 4.133978 4.350214 18 C 5.554432 2.408149 3.567968 5.049518 5.307782 19 C 5.756296 3.567239 2.347157 4.837311 5.073409 20 C 5.090950 4.064925 1.349790 3.787362 4.029307 21 C 2.868282 4.861279 3.279027 2.400295 3.206631 22 C 1.743978 4.999837 4.701657 2.897950 3.851571 23 C 1.714468 5.955746 7.082471 4.493493 5.400221 24 C 2.543713 6.140670 6.701863 4.926856 5.886727 25 C 3.989449 7.172425 7.768250 6.382398 7.346027 26 C 4.702340 8.075915 9.103391 7.341865 8.292119 27 C 6.078397 9.161692 10.157024 8.677258 9.634451 28 C 6.764903 9.439092 10.052730 9.151892 10.117767 29 C 6.301485 8.690675 8.869594 8.412636 9.369288 30 C 4.984974 7.538067 7.647059 7.027635 7.982917 31 C 8.198681 10.703699 11.319000 10.583012 11.549215 32 H 7.358404 6.777309 5.287417 4.628118 3.692146 33 H 7.414786 7.303650 2.668069 4.959927 4.646367 34 H 2.935178 2.589151 4.468995 2.439329 2.765488 35 H 6.156491 2.686991 4.499865 6.011494 6.322975 36 H 3.746472 5.605613 3.100948 3.329860 4.066978 37 H 2.445412 6.536592 8.110615 5.261906 6.110528 38 H 4.423785 8.104085 9.429103 7.189778 8.107648 39 H 6.777289 9.939467 11.171137 9.469068 10.413656 40 H 7.129226 9.157553 9.021925 9.036380 9.976014 41 H 4.920211 7.096151 6.724250 6.583797 7.511682 42 H 5.276453 6.509780 2.258738 3.356428 3.550295 43 H 4.720336 6.964686 3.799635 2.590054 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619983 6.142708 0.000000 10 N 15.690286 14.234345 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192428 14.598427 13 C 3.609509 2.431491 1.454543 4.894483 12.337349 14 C 4.487992 2.871647 2.438829 3.775485 11.376920 15 C 4.925928 3.716179 3.271738 3.609201 10.993539 16 C 5.567450 4.213590 4.203586 4.023569 11.138060 17 C 6.151770 5.158408 5.132635 4.816385 11.375281 18 C 6.404278 5.818740 5.492178 5.078669 11.234509 19 C 5.611589 5.280386 4.688487 5.040948 11.465641 20 C 4.706001 4.194287 3.475003 4.543033 11.514182 21 C 5.781611 4.333150 3.758427 2.409430 9.954670 22 C 7.088224 5.394854 5.043146 1.300228 8.874958 23 C 9.193340 7.252292 7.176652 2.307780 7.766709 24 C 9.304809 7.565031 7.249217 1.377644 6.863800 25 C 10.633388 8.977558 8.575959 2.459426 5.388839 26 C 11.809304 10.034614 9.737901 3.740651 4.831591 27 C 13.045127 11.337286 10.973664 4.879268 3.508944 28 C 13.220985 11.686600 11.179082 5.072663 2.596050 29 C 12.191757 10.803104 10.192254 4.226009 3.509945 30 C 10.862979 9.428878 8.851603 2.840321 4.833520 31 C 14.583485 13.095673 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576351 16.185375 33 H 2.151938 3.226383 2.129342 7.331523 14.509816 34 H 5.894290 4.218088 4.477548 4.119750 11.225414 35 H 7.448469 6.903213 6.570960 5.474447 10.937399 36 H 6.026703 4.879635 4.034413 2.564794 9.715324 37 H 10.052085 8.029084 8.068970 3.350892 7.730580 38 H 11.846399 9.943388 9.782241 4.094709 5.635357 39 H 13.955857 12.175951 11.877067 5.844903 3.487276 40 H 12.514660 11.283047 10.572277 4.860806 3.489032 41 H 10.086269 8.803287 8.125967 2.466300 5.652423 42 H 3.931496 3.305284 2.069411 4.941660 12.123972 43 H 4.147421 2.789972 2.085687 5.107581 12.423499 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620611 1.516422 0.000000 15 C 4.651666 4.123903 2.679837 1.556811 0.000000 16 C 5.054770 5.058641 3.892841 2.587048 1.483643 17 C 5.768378 5.749541 4.984888 3.820853 2.456185 18 C 6.323598 5.872416 5.296599 4.363462 2.818346 19 C 5.754447 4.920984 4.476762 3.858978 2.417108 20 C 4.815794 3.857213 3.150639 2.663621 1.473780 21 C 5.482139 4.792813 2.596565 1.471410 1.575565 22 C 6.616661 6.176471 3.879161 2.616941 2.673207 23 C 8.507462 8.404657 6.080720 4.784810 4.870153 24 C 8.802693 8.378486 6.030820 4.829510 4.730006 25 C 10.203440 9.648865 7.307349 6.184193 5.974200 26 C 11.285935 10.868864 8.483721 7.328111 7.195651 27 C 12.579610 12.061604 9.687999 8.579701 8.374966 28 C 12.891500 12.166943 9.866469 8.845750 8.518969 29 C 11.965877 11.099460 8.883854 7.933781 7.525720 30 C 10.599859 9.794753 7.556429 6.562998 6.190482 31 C 14.291730 13.506360 11.228313 10.243968 9.882130 32 H 1.080276 3.135951 4.463152 4.879599 5.419915 33 H 3.151397 1.080335 2.874138 4.065691 4.433455 34 H 5.149547 5.491341 4.171491 2.767694 2.225735 35 H 7.391335 6.921428 6.321635 5.349451 3.795244 36 H 5.952341 4.887292 2.759249 2.183887 2.210240 37 H 9.278938 9.327615 7.024233 5.724510 5.841907 38 H 11.210047 10.980658 8.580039 7.379468 7.366661 39 H 13.431723 13.001126 10.602637 9.474136 9.315744 40 H 12.398649 11.382392 9.272055 8.418286 7.928026 41 H 9.924908 8.984270 6.846222 5.938457 5.481057 42 H 4.144446 2.665439 1.087237 2.176438 2.903290 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052076 3.624843 2.650159 22 C 3.092662 4.135025 4.649209 4.579715 3.878135 23 C 4.718202 5.569414 6.307024 6.611247 6.137377 24 C 4.833707 5.573218 6.001708 6.182358 5.779602 25 C 6.094684 6.660975 6.900996 7.105837 6.849914 26 C 7.172750 7.728040 8.082153 8.395427 8.157429 27 C 8.381264 8.833854 9.055072 9.369141 9.222069 28 C 8.656492 9.010149 9.005448 9.230159 9.168030 29 C 7.798050 8.124749 7.972155 8.083608 8.035591 30 C 6.483546 6.908665 6.851738 6.937842 6.793248 31 C 10.024077 10.306657 10.218888 10.447953 10.453137 32 H 5.582344 6.220303 6.902688 6.486659 5.656858 33 H 5.540230 6.145996 6.023049 4.903287 3.887657 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478591 4.385032 4.368157 3.693213 2.727978 37 H 5.536816 6.330125 7.157634 7.569126 7.140506 38 H 7.225931 7.856016 8.393628 8.769947 8.468449 39 H 9.246968 9.701341 9.994797 10.366131 10.219168 40 H 8.292976 8.531428 8.197626 8.227327 8.255092 41 H 5.928156 6.327373 6.119309 6.070626 5.927841 42 H 4.310609 5.248958 5.263816 4.244437 2.945130 43 H 4.673815 5.869444 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309966 7.333525 9.053363 9.471163 10.902318 33 H 5.002875 6.454092 8.788193 8.598615 9.772764 34 H 2.964923 3.067704 4.270523 4.687969 6.036513 35 H 4.858434 5.260367 6.671382 6.278345 6.992225 36 H 1.085505 2.130841 4.485783 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896652 4.634809 3.406415 41 H 4.470464 3.733067 4.038158 2.675450 2.146507 42 H 2.751657 4.144000 6.479122 6.199311 7.343151 43 H 3.081659 4.108572 6.086775 6.124484 7.397209 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923005 13.244609 13.629710 12.757680 11.381160 33 H 11.050496 12.173456 12.159529 11.018936 9.769871 34 H 6.968414 8.247944 8.695399 7.980271 6.649388 35 H 8.122290 8.979075 8.848465 7.833140 6.839073 36 H 6.261115 7.325513 7.309316 6.224354 4.934103 37 H 2.912920 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716037 9.741261 8.657724 7.390699 43 H 8.486334 9.700909 9.954371 9.051996 7.739464 31 32 33 34 35 31 C 0.000000 32 H 15.043807 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092861 5.545551 6.112532 0.000000 35 H 9.976276 7.940907 7.014229 4.185934 0.000000 36 H 8.628583 6.877399 4.862714 3.975741 5.102271 37 H 6.624868 9.745706 9.765940 4.961057 7.463633 38 H 4.587226 11.773289 11.260078 6.861058 8.498185 39 H 2.673160 14.057187 13.151611 9.032924 9.902260 40 H 2.673733 13.235338 11.204409 8.595546 7.993036 41 H 4.601418 10.754056 8.888943 6.245471 6.144853 42 H 11.049352 5.193823 2.567973 4.796048 6.230223 43 H 11.315215 4.804196 3.524024 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252479 0.000000 39 H 8.324506 4.699807 2.461203 0.000000 40 H 6.547593 6.332083 4.958371 4.300149 0.000000 41 H 4.131948 4.784580 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828685 10.682523 8.926430 43 H 3.233015 6.967308 8.513364 10.567591 9.494014 41 42 43 41 H 0.000000 42 H 6.576250 0.000000 43 H 7.116793 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266052 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3962911540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000006 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2419 1995. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000000303 -0.000000737 2 9 -0.000000407 0.000000164 0.000000409 3 9 -0.000000853 0.000001417 0.000000538 4 8 0.000000296 0.000000812 -0.000000702 5 1 0.000000276 0.000001244 -0.000000841 6 7 -0.000000552 0.000002737 -0.000000407 7 7 0.000000058 0.000002007 -0.000000704 8 7 -0.000000338 0.000001880 -0.000000465 9 7 0.000000119 -0.000000562 0.000000056 10 7 0.000000361 -0.000003452 0.000000791 11 6 -0.000000220 0.000002453 -0.000000606 12 6 -0.000000494 0.000002435 -0.000000114 13 6 -0.000000081 0.000001441 -0.000000366 14 6 0.000000052 0.000001141 -0.000000414 15 6 -0.000000364 0.000000558 0.000000039 16 6 -0.000000205 0.000000488 0.000000096 17 6 -0.000000433 0.000000461 0.000000473 18 6 -0.000000838 0.000000308 0.000000919 19 6 -0.000000918 0.000000796 0.000000878 20 6 -0.000000548 0.000001020 0.000000507 21 6 -0.000000064 0.000000405 -0.000000007 22 6 0.000000213 -0.000000107 -0.000000184 23 6 0.000000718 -0.000000913 -0.000000518 24 6 0.000000459 -0.000000974 -0.000000239 25 6 0.000000411 -0.000001541 0.000000035 26 6 0.000000730 -0.000001994 -0.000000230 27 6 0.000000671 -0.000002617 -0.000000026 28 6 0.000000402 -0.000002552 0.000000369 29 6 0.000000150 -0.000001992 0.000000567 30 6 0.000000115 -0.000001603 0.000000401 31 6 0.000000291 -0.000002925 0.000000860 32 1 -0.000000089 0.000002660 -0.000000852 33 1 -0.000000748 0.000002465 0.000000024 34 1 0.000000084 0.000000390 -0.000000237 35 1 -0.000000928 0.000000124 0.000001192 36 1 -0.000000212 0.000000476 0.000000096 37 1 0.000000942 -0.000001236 -0.000000781 38 1 0.000000937 -0.000001985 -0.000000495 39 1 0.000000891 -0.000002875 -0.000000113 40 1 -0.000000141 -0.000002044 0.000000982 41 1 -0.000000116 -0.000001194 0.000000621 42 1 -0.000000327 0.000001481 -0.000000109 43 1 0.000000115 0.000001505 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003452 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000036 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 20 116 DE= 3.64D-12 DEPred=-2.73D-11 R=-1.33D-01 Trust test=-1.33D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00226 0.00425 0.00942 0.01065 Eigenvalues --- 0.01342 0.01596 0.01600 0.01673 0.01809 Eigenvalues --- 0.01877 0.01919 0.01976 0.02052 0.02093 Eigenvalues --- 0.02119 0.02147 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02232 0.02266 0.02354 0.02449 Eigenvalues --- 0.02505 0.02538 0.02593 0.02605 0.02744 Eigenvalues --- 0.03079 0.03364 0.03599 0.04872 0.05309 Eigenvalues --- 0.05871 0.06269 0.06672 0.07223 0.07520 Eigenvalues --- 0.08438 0.08838 0.09184 0.10446 0.12300 Eigenvalues --- 0.13304 0.15250 0.15753 0.15834 0.15998 Eigenvalues --- 0.16005 0.16008 0.16016 0.16033 0.16266 Eigenvalues --- 0.16391 0.16944 0.17879 0.20785 0.21250 Eigenvalues --- 0.22008 0.22385 0.22834 0.22991 0.23854 Eigenvalues --- 0.23965 0.24363 0.24553 0.24807 0.24978 Eigenvalues --- 0.25766 0.25875 0.26155 0.28192 0.28969 Eigenvalues --- 0.30002 0.30388 0.30793 0.32335 0.32965 Eigenvalues --- 0.33334 0.33851 0.34348 0.34934 0.34971 Eigenvalues --- 0.35038 0.35272 0.35289 0.35390 0.35424 Eigenvalues --- 0.35439 0.35534 0.35640 0.35743 0.36011 Eigenvalues --- 0.36187 0.36831 0.38242 0.40132 0.42272 Eigenvalues --- 0.42510 0.44511 0.45755 0.46034 0.46508 Eigenvalues --- 0.46685 0.47857 0.48568 0.49546 0.49823 Eigenvalues --- 0.51119 0.51647 0.52596 0.53610 0.54338 Eigenvalues --- 0.55896 0.56898 0.57250 0.58827 0.62472 Eigenvalues --- 0.64839 0.68127 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.86991394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12081739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 0.00000 0.00000 0.00000 0.00000 2.03494 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 1.94499 0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A30 2.10609 -0.00000 0.00000 -0.00000 -0.00000 2.10609 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 -0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A38 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 -0.00000 0.00000 0.00000 0.00000 2.18358 A40 2.16457 -0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13377 0.00000 0.00000 -0.00000 -0.00000 2.13376 A43 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A44 2.18329 0.00000 0.00000 0.00000 0.00000 2.18329 A45 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 A46 2.13256 -0.00000 0.00000 0.00000 0.00000 2.13256 A47 1.93688 -0.00000 0.00000 -0.00000 -0.00000 1.93688 A48 1.94707 0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99307 0.00000 0.00000 -0.00000 -0.00000 1.99307 A50 2.19261 -0.00000 0.00000 0.00000 0.00000 2.19261 A51 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A52 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 -0.00000 0.00000 -0.00000 -0.00000 2.07822 A57 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08754 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A77 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D3 -0.01098 -0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 -0.00000 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D59 -0.19848 -0.00000 0.00000 0.00000 0.00000 -0.19847 D60 -2.55351 0.00000 0.00000 0.00000 0.00000 -2.55351 D61 2.32444 -0.00000 0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 0.00000 0.00000 -0.00000 -0.00000 -2.82713 D68 0.52388 0.00000 0.00000 -0.00000 -0.00000 0.52388 D69 0.51188 0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 -0.00000 -0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00000 -0.00000 -0.27672 D72 2.63959 0.00000 0.00000 0.00000 0.00000 2.63960 D73 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 D74 -0.25465 0.00000 0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13189 -0.00000 0.00000 -0.00001 -0.00001 -0.13190 D76 2.99683 0.00000 0.00000 -0.00001 -0.00001 2.99682 D77 1.18584 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0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000011 0.000004 NO Predicted change in Energy=-5.105847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602465 5.320590 7.275782 2 9 0 -1.119153 7.952026 3.828773 3 9 0 3.884851 9.618828 3.853075 4 8 0 3.103389 5.632192 4.900496 5 1 0 3.261725 5.388477 3.966751 6 7 0 5.284394 7.423980 0.958199 7 7 0 4.383122 6.024194 2.473721 8 7 0 4.961331 7.076817 3.091401 9 7 0 2.044151 7.546162 8.476811 10 7 0 -0.357403 9.391254 15.466299 11 6 0 4.599652 6.279298 1.195788 12 6 0 5.489930 7.900241 2.173462 13 6 0 4.931843 7.178747 4.542069 14 6 0 3.527085 6.935601 5.058857 15 6 0 2.413287 8.014041 4.917151 16 6 0 1.054573 7.524845 4.576884 17 6 0 0.110746 8.382440 4.145508 18 6 0 0.345729 9.813696 4.261773 19 6 0 1.634874 10.188163 4.203230 20 6 0 2.660060 9.353692 4.354597 21 6 0 3.056700 7.588231 6.290872 22 6 0 2.273408 6.928343 7.355948 23 6 0 0.972414 5.537711 8.855431 24 6 0 1.307086 6.770675 9.344714 25 6 0 0.949169 7.317501 10.667131 26 6 0 0.335723 6.520331 11.642472 27 6 0 -0.004010 7.049149 12.877409 28 6 0 0.273138 8.393226 13.154193 29 6 0 0.890785 9.198525 12.191456 30 6 0 1.224905 8.659417 10.958124 31 6 0 -0.076140 8.946288 14.435040 32 1 0 4.251004 5.616843 0.416947 33 1 0 5.997855 8.817165 2.434967 34 1 0 0.823173 6.473127 4.691286 35 1 0 -0.477191 10.450429 4.580961 36 1 0 3.682812 8.380620 6.688898 37 1 0 0.394881 4.755529 9.325778 38 1 0 0.127382 5.474660 11.443547 39 1 0 -0.477879 6.429114 13.629914 40 1 0 1.103691 10.238266 12.413248 41 1 0 1.703072 9.273199 10.204132 42 1 0 5.311343 8.158873 4.820306 43 1 0 5.575024 6.403494 4.967595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119915 0.000000 3 F 5.949711 5.274360 0.000000 4 O 2.826986 4.935594 4.195360 0.000000 5 H 3.702355 5.077688 4.277508 0.977930 0.000000 6 N 7.608726 7.037361 3.893121 4.848608 4.157625 7 N 5.593469 5.985627 3.882304 2.771393 1.972512 8 N 5.645826 6.187245 2.863700 2.968454 2.550567 9 N 2.567242 5.636974 5.391016 4.192290 5.145748 10 N 9.353927 11.750900 12.365900 11.736431 12.702752 11 C 6.846062 6.514243 4.327190 4.047519 3.203412 12 C 6.913801 6.813422 2.889796 4.275083 3.806539 13 C 4.691555 6.141767 2.743156 2.421476 2.515024 14 C 3.350698 4.912612 2.963379 1.379664 1.912251 15 C 3.670865 3.696830 2.423447 2.479864 2.918337 16 C 3.527460 2.338213 3.594319 2.807937 3.131749 17 C 4.625880 1.340982 3.982215 4.133979 4.350223 18 C 5.554425 2.408149 3.567967 5.049518 5.307790 19 C 5.756291 3.567239 2.347157 4.837312 5.073416 20 C 5.090947 4.064925 1.349790 3.787362 4.029312 21 C 2.868282 4.861279 3.279026 2.400294 3.206632 22 C 1.743979 4.999836 4.701657 2.897951 3.851572 23 C 1.714468 5.955742 7.082469 4.493494 5.400223 24 C 2.543713 6.140671 6.701862 4.926857 5.886729 25 C 3.989449 7.172428 7.768249 6.382399 7.346029 26 C 4.702340 8.075910 9.103390 7.341866 8.292121 27 C 6.078397 9.161689 10.157022 8.677260 9.634453 28 C 6.764903 9.439099 10.052729 9.151892 10.117769 29 C 6.301485 8.690689 8.869593 8.412636 9.369289 30 C 4.984974 7.538081 7.647058 7.027635 7.982918 31 C 8.198681 10.703706 11.318999 10.583012 11.549217 32 H 7.358406 6.777332 5.287432 4.628118 3.692145 33 H 7.414781 7.303627 2.668049 4.959922 4.646361 34 H 2.935175 2.589151 4.468994 2.439329 2.765494 35 H 6.156482 2.686991 4.499865 6.011494 6.322982 36 H 3.746473 5.605612 3.100947 3.329860 4.066979 37 H 2.445412 6.536586 8.110614 5.261908 6.110531 38 H 4.423785 8.104072 9.429102 7.189781 8.107651 39 H 6.777289 9.939460 11.171135 9.469070 10.413658 40 H 7.129227 9.157573 9.021924 9.036379 9.976015 41 H 4.920211 7.096172 6.724250 6.583796 7.511683 42 H 5.276456 6.509778 2.258735 3.356428 3.550293 43 H 4.720342 6.964688 3.799634 2.590056 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619989 6.142708 0.000000 10 N 15.690284 14.234350 13.666881 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819771 15.424141 12 C 1.321338 2.198802 1.341661 7.192424 14.598422 13 C 3.609509 2.431491 1.454543 4.894482 12.337346 14 C 4.487990 2.871653 2.438829 3.775485 11.376920 15 C 4.925924 3.716192 3.271739 3.609204 10.993542 16 C 5.567445 4.213607 4.203587 4.023574 11.138066 17 C 6.151766 5.158429 5.132638 4.816388 11.375287 18 C 6.404277 5.818762 5.492182 5.078670 11.234512 19 C 5.611589 5.280407 4.688491 5.040949 11.465642 20 C 4.706001 4.194305 3.475007 4.543034 11.514183 21 C 5.781609 4.333156 3.758427 2.409430 9.954670 22 C 7.088222 5.394860 5.043147 1.300228 8.874959 23 C 9.193338 7.252297 7.176653 2.307780 7.766709 24 C 9.304807 7.565036 7.249218 1.377644 6.863800 25 C 10.633386 8.977563 8.575958 2.459426 5.388839 26 C 11.809303 10.034619 9.737902 3.740651 4.831591 27 C 13.045126 11.337292 10.973665 4.879268 3.508945 28 C 13.220983 11.686605 11.179081 5.072663 2.596050 29 C 12.191755 10.803109 10.192251 4.226008 3.509945 30 C 10.862977 9.428882 8.851600 2.840320 4.833521 31 C 14.583484 13.095678 12.551859 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576356 16.185382 33 H 2.151938 3.226383 2.129342 7.331514 14.509807 34 H 5.894282 4.218101 4.477548 4.119756 11.225423 35 H 7.448468 6.903235 6.570964 5.474447 10.937402 36 H 6.026703 4.879640 4.034414 2.564792 9.715322 37 H 10.052082 8.029088 8.068972 3.350892 7.730581 38 H 11.846398 9.943394 9.782245 4.094710 5.635357 39 H 13.955856 12.175956 11.877069 5.844904 3.487277 40 H 12.514657 11.283052 10.572274 4.860805 3.489032 41 H 10.086266 8.803292 8.125963 2.466298 5.652424 42 H 3.931497 3.305285 2.069412 4.941658 12.123969 43 H 4.147423 2.789965 2.085686 5.107578 12.423493 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062565 3.620607 1.516422 0.000000 15 C 4.651673 4.123895 2.679837 1.556811 0.000000 16 C 5.054778 5.058631 3.892841 2.587049 1.483643 17 C 5.768391 5.749530 4.984888 3.820853 2.456185 18 C 6.323614 5.872406 5.296599 4.363462 2.818346 19 C 5.754463 4.920975 4.476762 3.858979 2.417109 20 C 4.815806 3.857205 3.150639 2.663621 1.473780 21 C 5.482142 4.792809 2.596565 1.471410 1.575565 22 C 6.616663 6.176468 3.879161 2.616941 2.673207 23 C 8.507464 8.404654 6.080721 4.784811 4.870152 24 C 8.802695 8.378482 6.030820 4.829510 4.730007 25 C 10.203442 9.648861 7.307348 6.184193 5.974202 26 C 11.285938 10.868862 8.483723 7.328112 7.195651 27 C 12.579612 12.061601 9.688000 8.579702 8.374966 28 C 12.891503 12.166939 9.866467 8.845750 8.518972 29 C 11.965880 11.099454 8.883849 7.933780 7.525725 30 C 10.599863 9.794747 7.556424 6.562997 6.190487 31 C 14.291733 13.506355 11.228311 10.243968 9.882133 32 H 1.080276 3.135951 4.463151 4.879602 5.419926 33 H 3.151397 1.080335 2.874139 4.065684 4.433438 34 H 5.149551 5.491331 4.171491 2.767695 2.225735 35 H 7.391351 6.921419 6.321634 5.349451 3.795243 36 H 5.952345 4.887290 2.759249 2.183887 2.210240 37 H 9.278939 9.327613 7.024235 5.724511 5.841906 38 H 11.210049 10.980657 8.580044 7.379471 7.366659 39 H 13.431725 13.001125 10.602639 9.474137 9.315744 40 H 12.398652 11.382384 9.272048 8.418284 7.928032 41 H 9.924912 8.984262 6.846214 5.938454 5.481063 42 H 4.144446 2.665439 1.087237 2.176437 2.903288 43 H 3.897859 3.170911 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736064 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052074 3.624842 2.650158 22 C 3.092664 4.135024 4.649207 4.579714 3.878134 23 C 4.718201 5.569410 6.307018 6.611242 6.137375 24 C 4.833709 5.573218 6.001706 6.182356 5.779601 25 C 6.094687 6.660977 6.900996 7.105836 6.849913 26 C 7.172749 7.728036 8.082146 8.395422 8.157426 27 C 8.381265 8.833851 9.055066 9.369137 9.222067 28 C 8.656497 9.010154 9.005450 9.230160 9.168030 29 C 7.798059 8.124760 7.972164 8.083613 8.035594 30 C 6.483555 6.908676 6.851747 6.937848 6.793251 31 C 10.024083 10.306663 10.218891 10.447954 10.453138 32 H 5.582358 6.220325 6.902713 6.486682 5.656875 33 H 5.540211 6.145973 6.023025 4.903264 3.887636 34 H 1.082934 2.109716 3.401740 3.833869 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727976 37 H 5.536813 6.330120 7.157627 7.569121 7.140503 38 H 7.225926 7.856006 8.393616 8.769939 8.468445 39 H 9.246966 9.701335 9.994788 10.366124 10.219164 40 H 8.292989 8.531445 8.197641 8.227336 8.255096 41 H 5.928171 6.327391 6.119326 6.070637 5.927846 42 H 4.310607 5.248956 5.263813 4.244434 2.945128 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309971 7.333529 9.053366 9.471168 10.902323 33 H 5.002866 6.454084 8.788187 8.598607 9.772756 34 H 2.964924 3.067707 4.270524 4.687974 6.036519 35 H 4.858432 5.260364 6.671375 6.278342 6.992224 36 H 1.085505 2.130840 4.485783 3.910161 4.942607 37 H 4.931545 3.482847 1.080083 2.212078 2.944515 38 H 6.292706 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896652 4.634809 3.406416 41 H 4.470462 3.733066 4.038158 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199310 7.343149 43 H 3.081659 4.108572 6.086778 6.124483 7.397206 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923009 13.244613 13.629716 12.757687 11.381167 33 H 11.050490 12.173449 12.159519 11.018924 9.769859 34 H 6.968416 8.247948 8.695407 7.980282 6.649399 35 H 8.122280 8.979067 8.848467 7.833150 6.839083 36 H 6.261116 7.325513 7.309314 6.224349 4.934098 37 H 2.912919 4.246633 5.282463 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601370 9.716038 9.741258 8.657717 7.390693 43 H 8.486336 9.700910 9.954366 9.051987 7.739455 31 32 33 34 35 31 C 0.000000 32 H 15.043813 0.000000 33 H 13.450347 4.167248 0.000000 34 H 10.092870 5.545560 6.112515 0.000000 35 H 9.976279 7.940932 7.014205 4.185934 0.000000 36 H 8.628581 6.877404 4.862708 3.975742 5.102267 37 H 6.624868 9.745708 9.765935 4.961057 7.463624 38 H 4.587226 11.773291 11.260076 6.861056 8.498168 39 H 2.673160 14.057191 13.151606 9.032925 9.902248 40 H 2.673733 13.235346 11.204395 8.595560 7.993054 41 H 4.601418 10.754064 8.888928 6.245486 6.144873 42 H 11.049349 5.193824 2.567973 4.796047 6.230220 43 H 11.315209 4.804191 3.524032 4.760387 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610020 2.252477 0.000000 39 H 8.324507 4.699807 2.461203 0.000000 40 H 6.547587 6.332085 4.958371 4.300149 0.000000 41 H 4.131941 4.784581 4.295095 4.957958 2.484111 42 H 2.488559 7.486898 8.828691 10.682526 8.926421 43 H 3.233014 6.967311 8.513371 10.567594 9.494000 41 42 43 41 H 0.000000 42 H 6.576239 0.000000 43 H 7.116778 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266048 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3960448713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000003 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2463 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2770 1241. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000745 -0.000000144 -0.000000724 2 9 -0.000000381 0.000000166 0.000000400 3 9 -0.000000802 0.000001431 0.000000488 4 8 0.000000287 0.000000796 -0.000000549 5 1 0.000000271 0.000001222 -0.000000981 6 7 -0.000000507 0.000002531 -0.000000145 7 7 -0.000000380 0.000002108 -0.000000630 8 7 -0.000000172 0.000001846 -0.000000428 9 7 0.000000154 -0.000000478 -0.000000120 10 7 0.000000358 -0.000003475 0.000000775 11 6 -0.000000120 0.000002539 -0.000000902 12 6 -0.000000435 0.000002522 -0.000000174 13 6 -0.000000046 0.000001447 -0.000000264 14 6 0.000000077 0.000001157 -0.000000418 15 6 -0.000000348 0.000000578 0.000000146 16 6 -0.000000217 0.000000405 0.000000102 17 6 -0.000000487 0.000000634 0.000000441 18 6 -0.000000721 0.000000345 0.000000905 19 6 -0.000001077 0.000000430 0.000000935 20 6 -0.000000608 0.000001304 0.000000451 21 6 -0.000000045 0.000000373 0.000000060 22 6 0.000000144 -0.000000163 -0.000000339 23 6 0.000000648 -0.000000973 -0.000000495 24 6 0.000000442 -0.000001114 -0.000000208 25 6 0.000000419 -0.000001551 0.000000061 26 6 0.000000669 -0.000002011 -0.000000014 27 6 0.000000788 -0.000002442 -0.000000030 28 6 0.000000381 -0.000002501 0.000000478 29 6 -0.000000012 -0.000002145 0.000000707 30 6 0.000000103 -0.000001406 0.000000495 31 6 0.000000377 -0.000003028 0.000000518 32 1 -0.000000140 0.000002680 -0.000000841 33 1 -0.000000700 0.000002404 0.000000001 34 1 0.000000077 0.000000362 -0.000000218 35 1 -0.000000911 0.000000134 0.000001187 36 1 -0.000000187 0.000000456 0.000000069 37 1 0.000000933 -0.000001263 -0.000000770 38 1 0.000000981 -0.000002036 -0.000000503 39 1 0.000000953 -0.000002891 -0.000000140 40 1 -0.000000184 -0.000002053 0.000000926 41 1 -0.000000149 -0.000001168 0.000000582 42 1 -0.000000287 0.000001474 -0.000000127 43 1 0.000000110 0.000001498 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000101 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 20 117 DE= 1.91D-11 DEPred=-5.11D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00211 0.00243 0.00439 0.00976 0.01057 Eigenvalues --- 0.01346 0.01594 0.01627 0.01670 0.01808 Eigenvalues --- 0.01874 0.01921 0.01983 0.02046 0.02094 Eigenvalues --- 0.02119 0.02145 0.02152 0.02183 0.02203 Eigenvalues --- 0.02212 0.02230 0.02253 0.02327 0.02450 Eigenvalues --- 0.02506 0.02545 0.02603 0.02623 0.02743 Eigenvalues --- 0.03204 0.03382 0.03616 0.04778 0.05206 Eigenvalues --- 0.05864 0.06263 0.06634 0.07164 0.07414 Eigenvalues --- 0.08442 0.08826 0.09184 0.10482 0.12484 Eigenvalues --- 0.13332 0.15225 0.15734 0.15827 0.15998 Eigenvalues --- 0.16000 0.16008 0.16010 0.16031 0.16249 Eigenvalues --- 0.16382 0.16878 0.17884 0.20870 0.21247 Eigenvalues --- 0.22011 0.22385 0.22790 0.22956 0.23852 Eigenvalues --- 0.23956 0.24333 0.24547 0.24807 0.24981 Eigenvalues --- 0.25752 0.25889 0.26171 0.28219 0.28992 Eigenvalues --- 0.29960 0.30395 0.30871 0.32385 0.33009 Eigenvalues --- 0.33313 0.33829 0.34327 0.34932 0.34964 Eigenvalues --- 0.35034 0.35260 0.35290 0.35371 0.35419 Eigenvalues --- 0.35439 0.35522 0.35636 0.35741 0.36013 Eigenvalues --- 0.36184 0.36847 0.38268 0.40160 0.42288 Eigenvalues --- 0.42507 0.44571 0.45757 0.46074 0.46396 Eigenvalues --- 0.46690 0.47859 0.48612 0.49401 0.49995 Eigenvalues --- 0.51185 0.51589 0.52595 0.53481 0.54213 Eigenvalues --- 0.55855 0.56854 0.57100 0.58854 0.62477 Eigenvalues --- 0.64838 0.68135 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.94918414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11171251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00001 -0.00001 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88739 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97887 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 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2.18329 -0.00000 0.00000 -0.00000 -0.00000 2.18329 A45 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 A46 2.13256 -0.00000 0.00000 -0.00000 -0.00000 2.13255 A47 1.93688 0.00000 0.00000 -0.00000 -0.00000 1.93688 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99307 0.00000 0.00000 0.00000 0.00000 1.99307 A50 2.19261 -0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A52 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 0.00000 0.00000 0.00000 0.00000 1.99642 A56 2.07822 0.00000 0.00000 -0.00000 -0.00000 2.07822 A57 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 -0.00000 -0.00000 2.11693 A59 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A60 2.07912 -0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A62 2.10013 0.00000 0.00000 -0.00000 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0.00001 0.00001 -0.19847 D60 -2.55351 0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 0.00000 0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 0.00000 0.00000 0.00000 -2.82712 D68 0.52388 0.00000 0.00000 0.00001 0.00001 0.52388 D69 0.51188 0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00001 0.00001 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00001 -0.00001 -0.27673 D72 2.63960 0.00000 0.00000 -0.00001 -0.00001 2.63959 D73 2.73175 -0.00000 0.00000 0.00001 0.00001 2.73176 D74 -0.25465 0.00000 0.00000 0.00001 0.00001 -0.25465 D75 -0.13190 0.00000 0.00000 0.00002 0.00002 -0.13188 D76 2.99682 0.00000 0.00000 0.00002 0.00002 2.99685 D77 1.18583 0.00000 0.00000 0.00002 0.00002 1.18585 D78 -1.96863 0.00000 0.00000 0.00002 0.00002 -1.96861 D79 -2.74631 0.00000 0.00000 0.00002 0.00002 -2.74629 D80 0.38242 0.00000 0.00000 0.00002 0.00002 0.38243 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00760 D85 -3.01287 0.00000 0.00000 0.00005 0.00005 -3.01283 D86 0.12954 0.00000 0.00000 0.00005 0.00005 0.12959 D87 0.13706 0.00000 0.00000 0.00005 0.00005 0.13711 D88 -3.00371 0.00000 0.00000 0.00005 0.00005 -3.00366 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 0.00001 0.00001 0.01755 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12487 0.00000 0.00000 0.00001 0.00001 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.868342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602497 5.320573 7.275790 2 9 0 -1.119147 7.952060 3.828818 3 9 0 3.884875 9.618819 3.853085 4 8 0 3.103389 5.632183 4.900495 5 1 0 3.261697 5.388478 3.966742 6 7 0 5.284385 7.423983 0.958189 7 7 0 4.383061 6.024218 2.473700 8 7 0 4.961319 7.076808 3.091389 9 7 0 2.044162 7.546155 8.476810 10 7 0 -0.357460 9.391275 15.466267 11 6 0 4.599596 6.279327 1.195769 12 6 0 5.489946 7.900221 2.173458 13 6 0 4.931851 7.178721 4.542058 14 6 0 3.527096 6.935590 5.058857 15 6 0 2.413306 8.014036 4.917159 16 6 0 1.054584 7.524854 4.576903 17 6 0 0.110760 8.382462 4.145545 18 6 0 0.345758 9.813713 4.261821 19 6 0 1.634906 10.188169 4.203264 20 6 0 2.660087 9.353690 4.354614 21 6 0 3.056724 7.588217 6.290878 22 6 0 2.273430 6.928331 7.355952 23 6 0 0.972437 5.537699 8.855436 24 6 0 1.307098 6.770667 9.344714 25 6 0 0.949169 7.317500 10.667125 26 6 0 0.335778 6.520315 11.642488 27 6 0 -0.003971 7.049139 12.877419 28 6 0 0.273108 8.393235 13.154173 29 6 0 0.890701 9.198549 12.191414 30 6 0 1.224837 8.659435 10.958089 31 6 0 -0.076186 8.946305 14.435013 32 1 0 4.250916 5.616897 0.416920 33 1 0 5.997909 8.817123 2.434970 34 1 0 0.823177 6.473136 4.691298 35 1 0 -0.477149 10.450452 4.581031 36 1 0 3.682842 8.380602 6.688902 37 1 0 0.394902 4.755517 9.325782 38 1 0 0.127495 5.474628 11.443586 39 1 0 -0.477797 6.429092 13.629941 40 1 0 1.103555 10.238306 12.413184 41 1 0 1.702964 9.273228 10.204080 42 1 0 5.311370 8.158839 4.820300 43 1 0 5.575026 6.403453 4.967568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949712 5.274363 0.000000 4 O 2.826978 4.935598 4.195361 0.000000 5 H 3.702345 5.077673 4.277506 0.977930 0.000000 6 N 7.608726 7.037371 3.893117 4.848615 4.157636 7 N 5.593453 5.985583 3.882274 2.771387 1.972510 8 N 5.645818 6.187239 2.863693 2.968452 2.550571 9 N 2.567242 5.636941 5.391010 4.192288 5.145743 10 N 9.353927 11.750818 12.365888 11.736430 12.702746 11 C 6.846055 6.514215 4.327166 4.047521 3.203417 12 C 6.913801 6.813444 2.889807 4.275089 3.806549 13 C 4.691546 6.141770 2.743159 2.421473 2.515029 14 C 3.350694 4.912614 2.963378 1.379665 1.912251 15 C 3.670870 3.696830 2.423448 2.479862 2.918323 16 C 3.527472 2.338213 3.594321 2.807938 3.131732 17 C 4.625892 1.340982 3.982217 4.133982 4.350208 18 C 5.554431 2.408150 3.567968 5.049517 5.307775 19 C 5.756297 3.567240 2.347157 4.837312 5.073404 20 C 5.090952 4.064927 1.349789 3.787363 4.029303 21 C 2.868281 4.861277 3.279026 2.400294 3.206629 22 C 1.743979 4.999826 4.701655 2.897948 3.851566 23 C 1.714468 5.955732 7.082468 4.493489 5.400214 24 C 2.543714 6.140640 6.701857 4.926854 5.886721 25 C 3.989449 7.172380 7.768242 6.382397 7.346022 26 C 4.702341 8.075898 9.103385 7.341861 8.292113 27 C 6.078398 9.161662 10.157016 8.677256 9.634446 28 C 6.764903 9.439028 10.052719 9.151891 10.117762 29 C 6.301485 8.690583 8.869579 8.412637 9.369285 30 C 4.984973 7.537980 7.647045 7.027636 7.982912 31 C 8.198682 10.703628 11.318988 10.583012 11.549212 32 H 7.358399 6.777286 5.287400 4.628120 3.692150 33 H 7.414785 7.303672 2.668086 4.959929 4.646373 34 H 2.935190 2.589152 4.468995 2.439330 2.765474 35 H 6.156485 2.686996 4.499864 6.011491 6.322966 36 H 3.746472 5.605606 3.100944 3.329861 4.066979 37 H 2.445412 6.536577 8.110612 5.261902 6.110521 38 H 4.423787 8.104102 9.429100 7.189772 8.107641 39 H 6.777290 9.939455 11.171131 9.469065 10.413650 40 H 7.129225 9.157437 9.021907 9.036382 9.976011 41 H 4.920209 7.096038 6.724233 6.583800 7.511679 42 H 5.276450 6.509788 2.258746 3.356428 3.550299 43 H 4.720329 6.964688 3.799640 2.590048 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619975 6.142707 0.000000 10 N 15.690283 14.234339 13.666886 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819761 15.424129 12 C 1.321339 2.198802 1.341661 7.192429 14.598431 13 C 3.609508 2.431492 1.454543 4.894490 12.337364 14 C 4.487991 2.871639 2.438825 3.775485 11.376922 15 C 4.925921 3.716154 3.271728 3.609195 10.993526 16 C 5.567447 4.213564 4.203578 4.023555 11.138028 17 C 6.151773 5.158385 5.132630 4.816358 11.375222 18 C 6.404282 5.818717 5.492173 5.078634 11.234437 19 C 5.611589 5.280364 4.688482 5.040925 11.465593 20 C 4.705997 4.194265 3.474996 4.543021 11.514158 21 C 5.781610 4.333141 3.758424 2.409429 9.954669 22 C 7.088222 5.394845 5.043143 1.300228 8.874959 23 C 9.193338 7.252283 7.176648 2.307780 7.766709 24 C 9.304807 7.565023 7.249216 1.377644 6.863800 25 C 10.633385 8.977550 8.575958 2.459426 5.388839 26 C 11.809300 10.034605 9.737896 3.740648 4.831592 27 C 13.045124 11.337278 10.973662 4.879266 3.508945 28 C 13.220982 11.686593 11.179084 5.072662 2.596051 29 C 12.191755 10.803098 10.192261 4.226010 3.509945 30 C 10.862977 9.428871 8.851609 2.840323 4.833521 31 C 14.583483 13.095667 12.551864 6.477382 1.157842 32 H 2.150951 2.100885 3.128705 8.576341 16.185361 33 H 2.151938 3.226384 2.129343 7.331528 14.509827 34 H 5.894284 4.218061 4.477538 4.119742 11.225391 35 H 7.448474 6.903190 6.570955 5.474398 10.937301 36 H 6.026701 4.879629 4.034412 2.564798 9.715331 37 H 10.052082 8.029075 8.068966 3.350892 7.730580 38 H 11.846394 9.943377 9.782231 4.094704 5.635358 39 H 13.955853 12.175942 11.877061 5.844901 3.487277 40 H 12.514658 11.283042 10.572288 4.860808 3.489032 41 H 10.086267 8.803282 8.125978 2.466305 5.652424 42 H 3.931494 3.305284 2.069411 4.941669 12.123991 43 H 4.147418 2.789978 2.085687 5.107597 12.423532 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062559 3.620611 1.516420 0.000000 15 C 4.651648 4.123902 2.679836 1.556808 0.000000 16 C 5.054751 5.058644 3.892842 2.587049 1.483643 17 C 5.768362 5.749550 4.984890 3.820854 2.456185 18 C 6.323583 5.872426 5.296599 4.363458 2.818344 19 C 5.754430 4.920992 4.476763 3.858976 2.417108 20 C 4.815777 3.857217 3.150641 2.663620 1.473781 21 C 5.482133 4.792814 2.596567 1.471410 1.575567 22 C 6.616654 6.176471 3.879162 2.616941 2.673206 23 C 8.507455 8.404655 6.080719 4.784809 4.870151 24 C 8.802685 8.378486 6.030825 4.829510 4.730000 25 C 10.203432 9.648866 7.307357 6.184193 5.974192 26 C 11.285928 10.868861 8.483720 7.328108 7.195650 27 C 12.579602 12.061602 9.688001 8.579699 8.374962 28 C 12.891491 12.166946 9.866482 8.845751 8.518957 29 C 11.965867 11.099467 8.883876 7.933785 7.525701 30 C 10.599850 9.794759 7.556449 6.563001 6.190463 31 C 14.291721 13.506364 11.228328 10.243970 9.882117 32 H 1.080276 3.135951 4.463153 4.879595 5.419893 33 H 3.151398 1.080335 2.874136 4.065693 4.433462 34 H 5.149527 5.491341 4.171490 2.767696 2.225735 35 H 7.391321 6.921439 6.321632 5.349444 3.795239 36 H 5.952336 4.887292 2.759253 2.183888 2.210240 37 H 9.278931 9.327614 7.024232 5.724509 5.841905 38 H 11.210040 10.980650 8.580027 7.379463 7.366666 39 H 13.431715 13.001122 10.602634 9.474133 9.315744 40 H 12.398638 11.382402 9.272084 8.418291 7.928002 41 H 9.924898 8.984280 6.846252 5.938463 5.481029 42 H 4.144444 2.665436 1.087237 2.176438 2.903296 43 H 3.897864 3.170900 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443704 2.736067 2.361430 1.330511 0.000000 21 C 2.636340 3.729876 4.052066 3.624838 2.650157 22 C 3.092659 4.135014 4.649192 4.579705 3.878131 23 C 4.718197 5.569402 6.307006 6.611236 6.137373 24 C 4.833693 5.573191 6.001675 6.182337 5.779592 25 C 6.094663 6.660937 6.900949 7.105806 6.849898 26 C 7.172746 7.728025 8.082129 8.395412 8.157422 27 C 8.381254 8.833829 9.055037 9.369119 9.222058 28 C 8.656463 9.010097 9.005385 9.230117 9.168009 29 C 7.798006 8.124673 7.972066 8.083547 8.035561 30 C 6.483502 6.908591 6.851652 6.937784 6.793218 31 C 10.024047 10.306601 10.218819 10.447907 10.453114 32 H 5.582320 6.220280 6.902665 6.486635 5.656836 33 H 5.540243 6.146016 6.023071 4.903308 3.887672 34 H 1.082934 2.109717 3.401739 3.833869 3.432956 35 H 3.302324 2.193597 1.088351 2.161545 3.331126 36 H 3.478589 4.385023 4.368141 3.693201 2.727971 37 H 5.536810 6.330112 7.157616 7.569116 7.140502 38 H 7.225944 7.856028 8.393631 8.769950 8.468452 39 H 9.246966 9.701330 9.994777 10.366118 10.219162 40 H 8.292920 8.531333 8.197515 8.227250 8.255052 41 H 5.928097 6.327276 6.119197 6.070547 5.927800 42 H 4.310615 5.248966 5.263821 4.244444 2.945137 43 H 4.673815 5.869446 6.282770 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423817 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539774 1.475097 0.000000 26 C 6.097844 4.721797 3.023000 2.507171 1.401102 27 C 7.282924 5.973922 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953509 3.764532 2.421822 30 C 5.127005 4.131787 3.772279 2.485395 1.400515 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309959 7.333518 9.053356 9.471154 10.902307 33 H 5.002879 6.454095 8.788195 8.598619 9.772770 34 H 2.964927 3.067705 4.270523 4.687962 6.036500 35 H 4.858418 5.260343 6.671355 6.278298 6.992161 36 H 1.085505 2.130843 4.485785 3.910165 4.942613 37 H 4.931544 3.482846 1.080084 2.212078 2.944515 38 H 6.292698 4.840149 2.723312 2.734309 2.161994 39 H 8.227895 6.868873 5.068891 4.654642 3.406431 40 H 6.951293 6.156309 5.896649 4.634809 3.406415 41 H 4.470468 3.733070 4.038154 2.675450 2.146507 42 H 2.751661 4.144003 6.479123 6.199318 7.343161 43 H 3.081665 4.108578 6.086778 6.124497 7.397229 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438209 2.456061 3.723433 32 H 11.922997 13.244600 13.629697 12.757664 11.381144 33 H 11.050495 12.173457 12.159537 11.018950 9.769884 34 H 6.968417 8.247941 8.695379 7.980237 6.649354 35 H 8.122254 8.979025 8.848378 7.833021 6.838960 36 H 6.261113 7.325512 7.309322 6.224366 4.934116 37 H 2.912925 4.246637 5.282462 5.310197 4.312053 38 H 1.084622 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873875 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716041 9.741276 8.657750 7.390724 43 H 8.486338 9.700920 9.954400 9.052039 7.739505 31 32 33 34 35 31 C 0.000000 32 H 15.043793 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092839 5.545525 6.112540 0.000000 35 H 9.976182 7.940886 7.014251 4.185934 0.000000 36 H 8.628589 6.877393 4.862717 3.975743 5.102247 37 H 6.624867 9.745699 9.765942 4.961056 7.463607 38 H 4.587228 11.773284 11.260071 6.861078 8.498181 39 H 2.673161 14.057180 13.151609 9.032929 9.902227 40 H 2.673733 13.235319 11.204429 8.595501 7.992888 41 H 4.601418 10.754038 8.888963 6.245423 6.144707 42 H 11.049370 5.193823 2.567970 4.796052 6.230224 43 H 11.315247 4.804200 3.524015 4.760384 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610008 2.252493 0.000000 39 H 8.324502 4.699813 2.461204 0.000000 40 H 6.547610 6.332078 4.958370 4.300149 0.000000 41 H 4.131970 4.784574 4.295095 4.957958 2.484111 42 H 2.488565 7.486897 8.828674 10.682521 8.926465 43 H 3.233028 6.967310 8.513350 10.567593 9.494069 41 42 43 41 H 0.000000 42 H 6.576287 0.000000 43 H 7.116849 1.781175 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266068 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3979252399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000000 0.000008 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2734 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2110 375. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000588 -0.000000147 -0.000000502 2 9 -0.000000030 0.000000475 0.000000544 3 9 -0.000000266 0.000001452 0.000000279 4 8 0.000000182 0.000001183 -0.000000480 5 1 0.000000368 0.000001361 -0.000000881 6 7 -0.000000691 0.000002764 0.000000088 7 7 0.000000246 0.000001705 -0.000000860 8 7 0.000000040 0.000002336 -0.000000161 9 7 0.000000319 -0.000000390 0.000000092 10 7 0.000000250 -0.000003289 0.000001087 11 6 -0.000000095 0.000002838 -0.000001116 12 6 -0.000000528 0.000002371 -0.000001048 13 6 0.000000033 0.000001665 -0.000000681 14 6 -0.000000380 -0.000000348 0.000000083 15 6 -0.000000085 0.000001717 0.000000477 16 6 0.000000223 0.000000279 0.000000039 17 6 -0.000000949 -0.000000143 0.000000337 18 6 -0.000000892 0.000001069 0.000000841 19 6 -0.000000695 0.000000533 0.000001179 20 6 -0.000001476 0.000000446 0.000000619 21 6 -0.000000049 0.000000714 -0.000000887 22 6 0.000000162 -0.000000147 -0.000000290 23 6 0.000000442 -0.000001278 -0.000000478 24 6 0.000000395 -0.000001059 -0.000000181 25 6 0.000000372 -0.000001815 -0.000000136 26 6 0.000000532 -0.000002207 0.000000185 27 6 0.000000609 -0.000003059 -0.000000215 28 6 0.000000284 -0.000002026 0.000000897 29 6 0.000000265 -0.000002051 0.000000196 30 6 0.000000214 -0.000000890 0.000000734 31 6 0.000000569 -0.000003411 0.000000052 32 1 -0.000000147 0.000002562 -0.000000636 33 1 -0.000000643 0.000002217 0.000000123 34 1 0.000000025 0.000000473 -0.000000196 35 1 -0.000001067 -0.000000087 0.000001046 36 1 -0.000000251 0.000000262 0.000000261 37 1 0.000001000 -0.000001142 -0.000000724 38 1 0.000000965 -0.000001865 -0.000000493 39 1 0.000000930 -0.000002834 -0.000000134 40 1 -0.000000147 -0.000002066 0.000000977 41 1 -0.000000162 -0.000001285 0.000000687 42 1 -0.000000404 0.000001479 -0.000000100 43 1 -0.000000056 0.000001636 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000863 RMS 0.000000166 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 21 118 DE= 3.64D-12 DEPred=-5.87D-11 R=-6.20D-02 Trust test=-6.20D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00219 0.00224 0.00432 0.00993 0.01088 Eigenvalues --- 0.01355 0.01592 0.01606 0.01669 0.01809 Eigenvalues --- 0.01875 0.01923 0.01986 0.02048 0.02094 Eigenvalues --- 0.02119 0.02146 0.02152 0.02185 0.02204 Eigenvalues --- 0.02211 0.02230 0.02256 0.02400 0.02448 Eigenvalues --- 0.02507 0.02553 0.02604 0.02610 0.02744 Eigenvalues --- 0.03171 0.03396 0.03541 0.04830 0.05102 Eigenvalues --- 0.05867 0.06250 0.06584 0.07230 0.07371 Eigenvalues --- 0.08437 0.08926 0.09285 0.10481 0.12494 Eigenvalues --- 0.13346 0.15295 0.15784 0.15826 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16080 0.16351 Eigenvalues --- 0.16499 0.16867 0.17860 0.20832 0.21221 Eigenvalues --- 0.22007 0.22383 0.22851 0.23079 0.23838 Eigenvalues --- 0.23983 0.24349 0.24609 0.24815 0.24986 Eigenvalues --- 0.25794 0.26009 0.26293 0.28195 0.28871 Eigenvalues --- 0.30010 0.30458 0.30906 0.32262 0.32972 Eigenvalues --- 0.33375 0.34158 0.34444 0.34941 0.34959 Eigenvalues --- 0.35091 0.35279 0.35285 0.35397 0.35415 Eigenvalues --- 0.35440 0.35565 0.35688 0.35783 0.36013 Eigenvalues --- 0.36221 0.36673 0.38193 0.40396 0.42296 Eigenvalues --- 0.42512 0.44580 0.45664 0.45884 0.46572 Eigenvalues --- 0.46667 0.47856 0.48458 0.49871 0.50076 Eigenvalues --- 0.51167 0.51735 0.52585 0.53569 0.54539 Eigenvalues --- 0.55782 0.56881 0.58104 0.58862 0.62919 Eigenvalues --- 0.64938 0.68084 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.83947885D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18777872D-03 Quartic linear search produced a step of -0.58252. Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 -0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79451 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 -0.00000 0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 -0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 -0.00000 0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 0.00000 1.88738 A17 1.90339 -0.00000 -0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 -0.00000 0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97887 0.00000 0.00000 -0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 -0.00000 0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 -0.00000 -0.00000 -0.00000 2.10642 A26 2.03495 -0.00000 -0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94499 0.00000 -0.00000 0.00000 -0.00000 1.94499 A29 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A30 2.10608 0.00000 0.00000 0.00000 0.00001 2.10609 A31 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 0.00000 0.00000 2.18358 A40 2.16457 0.00000 -0.00000 0.00000 0.00000 2.16457 A41 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 A42 2.13377 0.00000 -0.00000 0.00000 -0.00000 2.13377 A43 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07660 A44 2.18329 0.00000 0.00000 -0.00000 -0.00000 2.18329 A45 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 A46 2.13255 0.00000 0.00000 0.00000 0.00000 2.13256 A47 1.93688 -0.00000 0.00000 0.00000 0.00000 1.93688 A48 1.94707 -0.00000 -0.00000 -0.00000 -0.00000 1.94707 A49 1.99307 -0.00000 -0.00000 -0.00000 -0.00000 1.99307 A50 2.19261 0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A52 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A53 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A54 2.24943 0.00000 0.00000 0.00000 0.00000 2.24943 A55 1.99642 0.00000 -0.00000 0.00000 0.00000 1.99642 A56 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A57 2.20852 -0.00000 -0.00000 -0.00000 -0.00000 2.20852 A58 2.11693 -0.00000 0.00000 -0.00000 0.00000 2.11693 A59 2.08713 0.00000 -0.00000 0.00000 0.00000 2.08713 A60 2.07912 0.00000 -0.00000 0.00000 -0.00000 2.07912 A61 2.10668 -0.00000 0.00000 -0.00000 0.00000 2.10668 A62 2.10013 0.00000 0.00000 -0.00000 0.00000 2.10013 A63 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A64 2.08754 -0.00000 -0.00000 -0.00000 -0.00000 2.08754 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 0.00000 -0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A68 2.09115 -0.00000 -0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 0.00000 -0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 -0.00000 0.00000 2.10293 A73 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 -0.00000 0.00000 -0.00000 2.07727 A75 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A77 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13910 D3 -0.01098 -0.00000 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1.25642 D58 -2.03401 0.00000 -0.00000 -0.00001 -0.00001 -2.03402 D59 -0.19847 -0.00000 -0.00000 -0.00000 -0.00000 -0.19847 D60 -2.55350 -0.00000 -0.00000 -0.00000 -0.00001 -2.55351 D61 2.32444 -0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 -0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82712 -0.00000 -0.00000 -0.00000 -0.00000 -2.82713 D68 0.52388 -0.00000 -0.00000 -0.00000 -0.00001 0.52388 D69 0.51188 -0.00000 -0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 -0.00000 -0.00000 -0.00001 -2.42030 D71 -0.27673 0.00000 0.00000 0.00000 0.00001 -0.27672 D72 2.63959 0.00000 0.00001 0.00000 0.00001 2.63959 D73 2.73176 -0.00000 -0.00000 -0.00000 -0.00001 2.73175 D74 -0.25465 -0.00000 -0.00000 -0.00000 -0.00000 -0.25465 D75 -0.13188 -0.00000 -0.00001 0.00001 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-0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D99 3.12852 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.283035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602487 5.320581 7.275790 2 9 0 -1.119149 7.952038 3.828787 3 9 0 3.884862 9.618823 3.853078 4 8 0 3.103387 5.632190 4.900496 5 1 0 3.261710 5.388481 3.966747 6 7 0 5.284391 7.423980 0.958195 7 7 0 4.383087 6.024209 2.473712 8 7 0 4.961325 7.076813 3.091396 9 7 0 2.044155 7.546161 8.476811 10 7 0 -0.357433 9.391261 15.466286 11 6 0 4.599621 6.279315 1.195779 12 6 0 5.489942 7.900229 2.173461 13 6 0 4.931845 7.178736 4.542065 14 6 0 3.527088 6.935597 5.058858 15 6 0 2.413294 8.014042 4.917156 16 6 0 1.054578 7.524851 4.576894 17 6 0 0.110753 8.382449 4.145519 18 6 0 0.345741 9.813703 4.261782 19 6 0 1.634888 10.188165 4.203236 20 6 0 2.660072 9.353692 4.354602 21 6 0 3.056710 7.588227 6.290875 22 6 0 2.273418 6.928340 7.355951 23 6 0 0.972433 5.537703 8.855438 24 6 0 1.307094 6.770671 9.344717 25 6 0 0.949171 7.317500 10.667131 26 6 0 0.335745 6.520324 11.642480 27 6 0 -0.003996 7.049144 12.877414 28 6 0 0.273123 8.393229 13.154185 29 6 0 0.890750 9.198534 12.191441 30 6 0 1.224879 8.659424 10.958113 31 6 0 -0.076163 8.946294 14.435029 32 1 0 4.250953 5.616874 0.416934 33 1 0 5.997892 8.817139 2.434970 34 1 0 0.823173 6.473133 4.691299 35 1 0 -0.477175 10.450440 4.580973 36 1 0 3.682826 8.380613 6.688900 37 1 0 0.394904 4.755518 9.325786 38 1 0 0.127427 5.474647 11.443563 39 1 0 -0.477848 6.429104 13.629924 40 1 0 1.103634 10.238282 12.413224 41 1 0 1.703030 9.273210 10.204114 42 1 0 5.311356 8.158858 4.820304 43 1 0 5.575022 6.403475 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826980 4.935592 4.195359 0.000000 5 H 3.702349 5.077675 4.277504 0.977930 0.000000 6 N 7.608726 7.037363 3.893117 4.848611 4.157630 7 N 5.593459 5.985596 3.882284 2.771389 1.972509 8 N 5.645821 6.187240 2.863695 2.968453 2.550568 9 N 2.567242 5.636964 5.391015 4.192289 5.145746 10 N 9.353927 11.750870 12.365898 11.736430 12.702749 11 C 6.846058 6.514220 4.327174 4.047520 3.203413 12 C 6.913801 6.813434 2.889803 4.275087 3.806544 13 C 4.691547 6.141767 2.743156 2.421475 2.515026 14 C 3.350695 4.912612 2.963378 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479863 2.918331 16 C 3.527470 2.338213 3.594321 2.807936 3.131739 17 C 4.625894 1.340982 3.982216 4.133978 4.350211 18 C 5.554439 2.408150 3.567968 5.049517 5.307779 19 C 5.756301 3.567239 2.347157 4.837310 5.073405 20 C 5.090953 4.064926 1.349790 3.787361 4.029305 21 C 2.868282 4.861279 3.279026 2.400295 3.206631 22 C 1.743978 4.999836 4.701656 2.897949 3.851569 23 C 1.714468 5.955749 7.082471 4.493490 5.400218 24 C 2.543713 6.140665 6.701862 4.926855 5.886725 25 C 3.989449 7.172415 7.768249 6.382397 7.346026 26 C 4.702340 8.075910 9.103390 7.341864 8.292117 27 C 6.078397 9.161683 10.157022 8.677257 9.634449 28 C 6.764903 9.439074 10.052728 9.151891 10.117766 29 C 6.301485 8.690651 8.869591 8.412636 9.369287 30 C 4.984974 7.538047 7.647057 7.027635 7.982915 31 C 8.198681 10.703678 11.318998 10.583012 11.549214 32 H 7.358400 6.777295 5.287410 4.628117 3.692145 33 H 7.414785 7.303657 2.668075 4.959928 4.646367 34 H 2.935183 2.589151 4.468996 2.439329 2.765485 35 H 6.156499 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605612 3.100947 3.329861 4.066978 37 H 2.445412 6.536597 8.110615 5.261903 6.110525 38 H 4.423785 8.104088 9.429103 7.189776 8.107646 39 H 6.777289 9.939461 11.171136 9.469067 10.413654 40 H 7.129226 9.157523 9.021921 9.036381 9.976013 41 H 4.920210 7.096125 6.724247 6.583798 7.511681 42 H 5.276451 6.509783 2.258740 3.356428 3.550295 43 H 4.720329 6.964685 3.799636 2.590051 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619981 6.142708 0.000000 10 N 15.690286 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192429 14.598430 13 C 3.609509 2.431492 1.454543 4.894485 12.337355 14 C 4.487991 2.871644 2.438828 3.775485 11.376922 15 C 4.925926 3.716172 3.271736 3.609199 10.993534 16 C 5.567448 4.213582 4.203584 4.023564 11.138048 17 C 6.151767 5.158398 5.132632 4.816379 11.375265 18 C 6.404274 5.818730 5.492175 5.078664 11.234492 19 C 5.611584 5.280377 4.688484 5.040945 11.465631 20 C 4.705998 4.194280 3.475001 4.543031 11.514177 21 C 5.781610 4.333147 3.758426 2.409430 9.954670 22 C 7.088222 5.394851 5.043145 1.300228 8.874959 23 C 9.193339 7.252288 7.176650 2.307780 7.766708 24 C 9.304808 7.565028 7.249217 1.377644 6.863800 25 C 10.633387 8.977555 8.575959 2.459426 5.388839 26 C 11.809303 10.034611 9.737900 3.740650 4.831591 27 C 13.045126 11.337284 10.973665 4.879267 3.508944 28 C 13.220984 11.686598 11.179084 5.072663 2.596050 29 C 12.191757 10.803102 10.192257 4.226009 3.509945 30 C 10.862979 9.428875 8.851605 2.840321 4.833521 31 C 14.583485 13.095671 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331526 14.509823 34 H 5.894289 4.218082 4.477547 4.119744 11.225402 35 H 7.448465 6.903203 6.570958 5.474440 10.937378 36 H 6.026702 4.879633 4.034413 2.564796 9.715328 37 H 10.052082 8.029079 8.068967 3.350892 7.730579 38 H 11.846397 9.943384 9.782239 4.094708 5.635357 39 H 13.955856 12.175948 11.877067 5.844903 3.487276 40 H 12.514660 11.283046 10.572282 4.860807 3.489032 41 H 10.086269 8.803285 8.125971 2.466301 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123981 43 H 4.147421 2.789974 2.085687 5.107585 12.423510 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651661 4.123904 2.679838 1.556810 0.000000 16 C 5.054763 5.058642 3.892842 2.587048 1.483643 17 C 5.768369 5.749542 4.984888 3.820853 2.456185 18 C 6.323588 5.872417 5.296600 4.363461 2.818346 19 C 5.754437 4.920984 4.476762 3.858977 2.417108 20 C 4.815787 3.857214 3.150640 2.663621 1.473781 21 C 5.482137 4.792814 2.596566 1.471410 1.575565 22 C 6.616658 6.176471 3.879161 2.616941 2.673206 23 C 8.507459 8.404656 6.080718 4.784809 4.870154 24 C 8.802689 8.378486 6.030821 4.829509 4.730004 25 C 10.203437 9.648866 7.307352 6.184193 5.974198 26 C 11.285932 10.868864 8.483722 7.328110 7.195650 27 C 12.579607 12.061605 9.688001 8.579701 8.374964 28 C 12.891497 12.166945 9.866474 8.845751 8.518965 29 C 11.965874 11.099463 8.883861 7.933782 7.525714 30 C 10.599856 9.794756 7.556435 6.562999 6.190477 31 C 14.291727 13.506363 11.228319 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065693 4.433459 34 H 5.149542 5.491343 4.171491 2.767695 2.225735 35 H 7.391324 6.921429 6.321635 5.349450 3.795243 36 H 5.952340 4.887293 2.759250 2.183887 2.210240 37 H 9.278934 9.327614 7.024231 5.724509 5.841908 38 H 11.210044 10.980656 8.580037 7.379467 7.366661 39 H 13.431720 13.001126 10.602638 9.474135 9.315743 40 H 12.398646 11.382396 9.272064 8.418287 7.928019 41 H 9.924905 8.984274 6.846231 5.938458 5.481049 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052075 3.624844 2.650159 22 C 3.092662 4.135024 4.649209 4.579715 3.878135 23 C 4.718203 5.569417 6.307027 6.611250 6.137379 24 C 4.833703 5.573214 6.001706 6.182357 5.779601 25 C 6.094677 6.660967 6.900989 7.105833 6.849911 26 C 7.172747 7.728036 8.082150 8.395426 8.157428 27 C 8.381259 8.833847 9.055065 9.369138 9.222067 28 C 8.656482 9.010136 9.005435 9.230151 9.168025 29 C 7.798037 8.124730 7.972136 8.083596 8.035585 30 C 6.483534 6.908648 6.851721 6.937832 6.793242 31 C 10.024066 10.306642 10.218872 10.447944 10.453132 32 H 5.582334 6.220290 6.902674 6.486646 5.656849 33 H 5.540235 6.146002 6.023055 4.903293 3.887663 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368156 3.693213 2.727977 37 H 5.536818 6.330129 7.157639 7.569130 7.140509 38 H 7.225932 7.856019 8.393632 8.769950 8.468450 39 H 9.246964 9.701337 9.994794 10.366130 10.219167 40 H 8.292960 8.531405 8.197602 8.227311 8.255083 41 H 5.928141 6.327351 6.119287 6.070612 5.927833 42 H 4.310612 5.248962 5.263819 4.244440 2.945134 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333521 9.053359 9.471159 10.902313 33 H 5.002877 6.454093 8.788194 8.598617 9.772767 34 H 2.964923 3.067702 4.270523 4.687964 6.036506 35 H 4.858433 5.260367 6.671387 6.278342 6.992217 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723307 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751659 4.144001 6.479121 6.199313 7.343155 43 H 3.081661 4.108572 6.086772 6.124486 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629704 12.757674 11.381154 33 H 11.050498 12.173459 12.159534 11.018942 9.769877 34 H 6.968409 8.247937 8.695388 7.980257 6.649375 35 H 8.122286 8.979067 8.848448 7.833116 6.839052 36 H 6.261116 7.325515 7.309319 6.224358 4.934107 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716041 9.741268 8.657733 7.390707 43 H 8.486336 9.700914 9.954380 9.052009 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092849 5.545543 6.112536 0.000000 35 H 9.976256 7.940893 7.014235 4.185934 0.000000 36 H 8.628586 6.877396 4.862716 3.975740 5.102269 37 H 6.624867 9.745701 9.765940 4.961057 7.463639 38 H 4.587227 11.773285 11.260078 6.861058 8.498189 39 H 2.673161 14.057183 13.151613 9.032919 9.902256 40 H 2.673733 13.235331 11.204418 8.595530 7.993005 41 H 4.601418 10.754050 8.888951 6.245455 6.144826 42 H 11.049360 5.193823 2.567973 4.796050 6.230226 43 H 11.315225 4.804198 3.524022 4.760385 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252481 0.000000 39 H 8.324507 4.699808 2.461203 0.000000 40 H 6.547599 6.332083 4.958371 4.300149 0.000000 41 H 4.131955 4.784579 4.295095 4.957958 2.484111 42 H 2.488561 7.486895 8.828685 10.682525 8.926442 43 H 3.233019 6.967303 8.513361 10.567593 9.494030 41 42 43 41 H 0.000000 42 H 6.576261 0.000000 43 H 7.116807 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966707293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000002 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000008 -0.000009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2407 1978. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2486 1736. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000580 -0.000000272 -0.000000614 2 9 -0.000000351 0.000000239 0.000000457 3 9 -0.000000700 0.000001431 0.000000449 4 8 0.000000356 0.000000844 -0.000000688 5 1 0.000000246 0.000001290 -0.000000792 6 7 -0.000000535 0.000002775 -0.000000144 7 7 -0.000000053 0.000001798 -0.000000737 8 7 -0.000000101 0.000002159 -0.000000391 9 7 0.000000177 -0.000000485 0.000000005 10 7 0.000000312 -0.000003393 0.000000853 11 6 -0.000000120 0.000002642 -0.000000761 12 6 -0.000000558 0.000002355 -0.000000538 13 6 -0.000000056 0.000001435 -0.000000415 14 6 -0.000000170 0.000000814 -0.000000304 15 6 -0.000000241 0.000000832 0.000000046 16 6 -0.000000114 0.000000463 0.000000040 17 6 -0.000000550 0.000000205 0.000000457 18 6 -0.000000875 0.000000559 0.000000922 19 6 -0.000000700 0.000000784 0.000000955 20 6 -0.000000919 0.000000855 0.000000561 21 6 -0.000000078 0.000000483 -0.000000121 22 6 0.000000259 -0.000000150 -0.000000223 23 6 0.000000645 -0.000000984 -0.000000631 24 6 0.000000442 -0.000001040 -0.000000190 25 6 0.000000396 -0.000001537 0.000000004 26 6 0.000000756 -0.000002092 -0.000000106 27 6 0.000000663 -0.000002578 0.000000014 28 6 0.000000372 -0.000002452 0.000000480 29 6 0.000000109 -0.000002026 0.000000577 30 6 0.000000053 -0.000001441 0.000000447 31 6 0.000000393 -0.000003093 0.000000612 32 1 -0.000000106 0.000002628 -0.000000783 33 1 -0.000000760 0.000002369 0.000000071 34 1 0.000000088 0.000000411 -0.000000268 35 1 -0.000000966 0.000000059 0.000001249 36 1 -0.000000205 0.000000410 0.000000122 37 1 0.000000936 -0.000001206 -0.000000764 38 1 0.000000989 -0.000001977 -0.000000486 39 1 0.000000938 -0.000002863 -0.000000127 40 1 -0.000000174 -0.000002070 0.000000960 41 1 -0.000000130 -0.000001212 0.000000600 42 1 -0.000000377 0.000001524 -0.000000090 43 1 0.000000129 0.000001504 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000061 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 20 119 DE= -2.00D-11 DEPred=-2.28D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.06685815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41989 0.58011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 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-0.00110 D109 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.766176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602486 5.320579 7.275788 2 9 0 -1.119151 7.952051 3.828813 3 9 0 3.884864 9.618820 3.853074 4 8 0 3.103389 5.632186 4.900494 5 1 0 3.261707 5.388479 3.966743 6 7 0 5.284389 7.423980 0.958190 7 7 0 4.383084 6.024208 2.473706 8 7 0 4.961325 7.076811 3.091391 9 7 0 2.044161 7.546157 8.476811 10 7 0 -0.357447 9.391269 15.466275 11 6 0 4.599617 6.279315 1.195773 12 6 0 5.489942 7.900227 2.173456 13 6 0 4.931848 7.178731 4.542060 14 6 0 3.527092 6.935593 5.058856 15 6 0 2.413300 8.014038 4.917158 16 6 0 1.054580 7.524852 4.576900 17 6 0 0.110754 8.382456 4.145539 18 6 0 0.345747 9.813709 4.261811 19 6 0 1.634895 10.188167 4.203256 20 6 0 2.660077 9.353690 4.354608 21 6 0 3.056718 7.588221 6.290876 22 6 0 2.273424 6.928334 7.355951 23 6 0 0.972430 5.537703 8.855435 24 6 0 1.307096 6.770669 9.344715 25 6 0 0.949170 7.317500 10.667128 26 6 0 0.335759 6.520320 11.642482 27 6 0 -0.003986 7.049142 12.877415 28 6 0 0.273116 8.393232 13.154178 29 6 0 0.890729 9.198541 12.191428 30 6 0 1.224862 8.659429 10.958101 31 6 0 -0.076174 8.946299 14.435020 32 1 0 4.250948 5.616875 0.416928 33 1 0 5.997893 8.817135 2.434965 34 1 0 0.823174 6.473134 4.691299 35 1 0 -0.477164 10.450446 4.581013 36 1 0 3.682835 8.380606 6.688901 37 1 0 0.394895 4.755521 9.325781 38 1 0 0.127456 5.474639 11.443572 39 1 0 -0.477827 6.429100 13.629930 40 1 0 1.103600 10.238293 12.413205 41 1 0 1.703003 9.273218 10.204099 42 1 0 5.311359 8.158854 4.820299 43 1 0 5.575027 6.403471 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826982 4.935598 4.195360 0.000000 5 H 3.702350 5.077681 4.277503 0.977930 0.000000 6 N 7.608728 7.037376 3.893115 4.848613 4.157631 7 N 5.593461 5.985607 3.882282 2.771390 1.972511 8 N 5.645823 6.187247 2.863694 2.968454 2.550570 9 N 2.567242 5.636948 5.391016 4.192290 5.145746 10 N 9.353926 11.750833 12.365897 11.736432 12.702749 11 C 6.846060 6.514234 4.327171 4.047521 3.203414 12 C 6.913804 6.813443 2.889802 4.275088 3.806545 13 C 4.691551 6.141770 2.743157 2.421475 2.515028 14 C 3.350696 4.912614 2.963379 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479863 2.918329 16 C 3.527466 2.338214 3.594319 2.807938 3.131739 17 C 4.625885 1.340982 3.982215 4.133982 4.350215 18 C 5.554427 2.408150 3.567968 5.049519 5.307782 19 C 5.756293 3.567239 2.347157 4.837311 5.073407 20 C 5.090950 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861276 3.279029 2.400295 3.206630 22 C 1.743978 4.999827 4.701659 2.897950 3.851569 23 C 1.714468 5.955730 7.082471 4.493493 5.400219 24 C 2.543713 6.140644 6.701863 4.926856 5.886725 25 C 3.989449 7.172389 7.768249 6.382399 7.346026 26 C 4.702340 8.075893 9.103391 7.341864 8.292117 27 C 6.078397 9.161661 10.157023 8.677258 9.634449 28 C 6.764902 9.439041 10.052727 9.151893 10.117766 29 C 6.301484 8.690609 8.869590 8.412638 9.369288 30 C 4.984973 7.538006 7.647055 7.027637 7.982916 31 C 8.198680 10.703643 11.318997 10.583013 11.549215 32 H 7.358403 6.777313 5.287407 4.628119 3.692147 33 H 7.414787 7.303664 2.668075 4.959929 4.646369 34 H 2.935182 2.589152 4.468994 2.439331 2.765484 35 H 6.156483 2.686993 4.499865 6.011494 6.322973 36 H 3.746472 5.605607 3.100951 3.329860 4.066978 37 H 2.445412 6.536574 8.110615 5.261906 6.110527 38 H 4.423786 8.104083 9.429104 7.189776 8.107646 39 H 6.777289 9.939446 11.171137 9.469068 10.413654 40 H 7.129226 9.157474 9.021919 9.036383 9.976013 41 H 4.920210 7.096077 6.724245 6.583800 7.511682 42 H 5.276454 6.509783 2.258741 3.356429 3.550296 43 H 4.720335 6.964690 3.799636 2.590053 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619982 6.142709 0.000000 10 N 15.690286 14.234345 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598432 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487992 2.871645 2.438828 3.775485 11.376923 15 C 4.925926 3.716172 3.271735 3.609197 10.993529 16 C 5.567452 4.213585 4.203586 4.023559 11.138035 17 C 6.151778 5.158407 5.132638 4.816365 11.375235 18 C 6.404287 5.818739 5.492181 5.078644 11.234454 19 C 5.611594 5.280383 4.688488 5.040931 11.465604 20 C 4.706001 4.194281 3.475002 4.543026 11.514166 21 C 5.781611 4.333148 3.758427 2.409430 9.954670 22 C 7.088224 5.394852 5.043146 1.300228 8.874959 23 C 9.193341 7.252291 7.176652 2.307781 7.766708 24 C 9.304809 7.565030 7.249219 1.377644 6.863800 25 C 10.633388 8.977557 8.575961 2.459426 5.388838 26 C 11.809303 10.034612 9.737901 3.740649 4.831591 27 C 13.045127 11.337285 10.973665 4.879267 3.508944 28 C 13.220985 11.686600 11.179086 5.072663 2.596050 29 C 12.191758 10.803104 10.192260 4.226010 3.509945 30 C 10.862980 9.428877 8.851609 2.840322 4.833520 31 C 14.583485 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226384 2.129343 7.331527 14.509825 34 H 5.894289 4.218082 4.477547 4.119743 11.225394 35 H 7.448479 6.903212 6.570963 5.474415 10.937327 36 H 6.026703 4.879634 4.034414 2.564796 9.715329 37 H 10.052085 8.029082 8.068971 3.350892 7.730578 38 H 11.846397 9.943385 9.782238 4.094706 5.635358 39 H 13.955856 12.175949 11.877067 5.844902 3.487277 40 H 12.514661 11.283048 10.572286 4.860808 3.489032 41 H 10.086270 8.803288 8.125976 2.466304 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123985 43 H 4.147421 2.789975 2.085687 5.107589 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651661 4.123904 2.679836 1.556809 0.000000 16 C 5.054767 5.058645 3.892843 2.587049 1.483643 17 C 5.768380 5.749550 4.984890 3.820854 2.456185 18 C 6.323601 5.872426 5.296600 4.363461 2.818345 19 C 5.754446 4.920991 4.476762 3.858976 2.417107 20 C 4.815789 3.857216 3.150639 2.663620 1.473781 21 C 5.482138 4.792815 2.596566 1.471410 1.575565 22 C 6.616659 6.176473 3.879162 2.616941 2.673206 23 C 8.507461 8.404658 6.080722 4.784811 4.870151 24 C 8.802691 8.378488 6.030824 4.829510 4.730001 25 C 10.203438 9.648867 7.307355 6.184194 5.974194 26 C 11.285933 10.868864 8.483723 7.328110 7.195649 27 C 12.579608 12.061605 9.688003 8.579701 8.374962 28 C 12.891497 12.166947 9.866478 8.845752 8.518960 29 C 11.965874 11.099466 8.883868 7.933784 7.525708 30 C 10.599857 9.794759 7.556442 6.563001 6.190470 31 C 14.291728 13.506364 11.228324 10.243970 9.882120 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065693 4.433459 34 H 5.149542 5.491343 4.171492 2.767696 2.225735 35 H 7.391338 6.921438 6.321633 5.349448 3.795242 36 H 5.952340 4.887294 2.759251 2.183887 2.210241 37 H 9.278936 9.327617 7.024236 5.724511 5.841905 38 H 11.210045 10.980655 8.580035 7.379466 7.366662 39 H 13.431721 13.001126 10.602638 9.474135 9.315742 40 H 12.398646 11.382400 9.272073 8.418290 7.928011 41 H 9.924906 8.984277 6.846240 5.938461 5.481040 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729876 4.052069 3.624838 2.650158 22 C 3.092659 4.135016 4.649197 4.579707 3.878132 23 C 4.718196 5.569400 6.307007 6.611236 6.137374 24 C 4.833695 5.573196 6.001683 6.182341 5.779595 25 C 6.094668 6.660945 6.900961 7.105813 6.849904 26 C 7.172743 7.728023 8.082130 8.395412 8.157424 27 C 8.381253 8.833829 9.055041 9.369121 9.222061 28 C 8.656470 9.010108 9.005400 9.230127 9.168015 29 C 7.798020 8.124696 7.972093 8.083565 8.035572 30 C 6.483517 6.908614 6.851680 6.937802 6.793230 31 C 10.024053 10.306613 10.218836 10.447918 10.453122 32 H 5.582339 6.220304 6.902690 6.486657 5.656852 33 H 5.540237 6.146008 6.023062 4.903299 3.887664 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385026 4.368146 3.693205 2.727975 37 H 5.536808 6.330110 7.157616 7.569115 7.140502 38 H 7.225934 7.856014 8.393621 8.769943 8.468449 39 H 9.246961 9.701324 9.994774 10.366116 10.219162 40 H 8.292939 8.531364 8.197551 8.227275 8.255067 41 H 5.928119 6.327310 6.119237 6.070575 5.927817 42 H 4.310611 5.248961 5.263816 4.244437 2.945131 43 H 4.673817 5.869447 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309964 7.333523 9.053361 9.471160 10.902314 33 H 5.002878 6.454095 8.788196 8.598619 9.772769 34 H 2.964925 3.067703 4.270519 4.687961 6.036502 35 H 4.858423 5.260350 6.671360 6.278311 6.992179 36 H 1.085505 2.130842 4.485785 3.910164 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868874 5.068889 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751659 4.144002 6.479125 6.199316 7.343158 43 H 3.081661 4.108575 6.086780 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381154 33 H 11.050498 12.173459 12.159536 11.018946 9.769880 34 H 6.968411 8.247937 8.695382 7.980247 6.649365 35 H 8.122258 8.979033 8.848401 7.833059 6.838997 36 H 6.261114 7.325514 7.309320 6.224362 4.934111 37 H 2.912922 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716042 9.741272 8.657740 7.390714 43 H 8.486338 9.700917 9.954388 9.052021 7.739487 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092843 5.545544 6.112537 0.000000 35 H 9.976207 7.940910 7.014242 4.185935 0.000000 36 H 8.628588 6.877398 4.862718 3.975741 5.102256 37 H 6.624866 9.745703 9.765943 4.961052 7.463610 38 H 4.587227 11.773287 11.260077 6.861065 8.498173 39 H 2.673161 14.057185 13.151613 9.032921 9.902228 40 H 2.673733 13.235330 11.204422 8.595516 7.992938 41 H 4.601417 10.754049 8.888956 6.245440 6.144760 42 H 11.049364 5.193823 2.567972 4.796050 6.230221 43 H 11.315234 4.804199 3.524020 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610013 2.252486 0.000000 39 H 8.324505 4.699809 2.461204 0.000000 40 H 6.547604 6.332080 4.958371 4.300149 0.000000 41 H 4.131962 4.784577 4.295095 4.957958 2.484111 42 H 2.488561 7.486899 8.828681 10.682525 8.926451 43 H 3.233018 6.967312 8.513358 10.567594 9.494045 41 42 43 41 H 0.000000 42 H 6.576271 0.000000 43 H 7.116823 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971231820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2776 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2931 869. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000000294 -0.000000651 2 9 -0.000000280 0.000000212 0.000000440 3 9 -0.000000703 0.000001479 0.000000453 4 8 0.000000325 0.000001081 -0.000000812 5 1 0.000000289 0.000001204 -0.000000748 6 7 -0.000000408 0.000002821 -0.000000445 7 7 -0.000000031 0.000002146 -0.000000733 8 7 -0.000000087 0.000001918 -0.000000411 9 7 0.000000135 -0.000000564 0.000000009 10 7 0.000000353 -0.000003422 0.000000881 11 6 -0.000000219 0.000002369 -0.000000536 12 6 -0.000000675 0.000002370 -0.000000172 13 6 -0.000000146 0.000001544 -0.000000521 14 6 -0.000000111 0.000000551 -0.000000207 15 6 -0.000000139 0.000000991 0.000000265 16 6 -0.000000252 0.000000514 0.000000076 17 6 -0.000000527 0.000000243 0.000000418 18 6 -0.000000743 0.000000550 0.000000827 19 6 -0.000000929 0.000000723 0.000000902 20 6 -0.000000872 0.000000880 0.000000615 21 6 0.000000035 0.000000443 -0.000000358 22 6 0.000000071 -0.000000076 -0.000000221 23 6 0.000000670 -0.000000894 -0.000000597 24 6 0.000000429 -0.000000990 -0.000000127 25 6 0.000000429 -0.000001544 -0.000000011 26 6 0.000000711 -0.000001963 -0.000000252 27 6 0.000000649 -0.000002500 0.000000050 28 6 0.000000390 -0.000002527 0.000000469 29 6 0.000000130 -0.000002044 0.000000624 30 6 0.000000113 -0.000001657 0.000000425 31 6 0.000000338 -0.000003048 0.000000622 32 1 -0.000000132 0.000002626 -0.000000854 33 1 -0.000000696 0.000002421 0.000000066 34 1 0.000000048 0.000000367 -0.000000238 35 1 -0.000000964 0.000000042 0.000001150 36 1 -0.000000212 0.000000437 0.000000192 37 1 0.000000967 -0.000001236 -0.000000737 38 1 0.000000942 -0.000001992 -0.000000513 39 1 0.000000908 -0.000002834 -0.000000133 40 1 -0.000000132 -0.000002080 0.000000998 41 1 -0.000000087 -0.000001212 0.000000593 42 1 -0.000000365 0.000001449 -0.000000092 43 1 0.000000097 0.000001496 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003422 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000051 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 120 DE= 9.55D-12 DEPred=-1.77D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17870 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.39610653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49049 0.50951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 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0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 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 0.000008 0.000004 NO Predicted change in Energy=-1.046810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602486 5.320580 7.275788 2 9 0 -1.119153 7.952045 3.828805 3 9 0 3.884859 9.618822 3.853073 4 8 0 3.103389 5.632187 4.900494 5 1 0 3.261710 5.388479 3.966745 6 7 0 5.284392 7.423980 0.958192 7 7 0 4.383090 6.024207 2.473709 8 7 0 4.961326 7.076813 3.091393 9 7 0 2.044158 7.546158 8.476810 10 7 0 -0.357438 9.391266 15.466280 11 6 0 4.599624 6.279313 1.195776 12 6 0 5.489941 7.900229 2.173457 13 6 0 4.931847 7.178735 4.542061 14 6 0 3.527090 6.935595 5.058856 15 6 0 2.413297 8.014039 4.917157 16 6 0 1.054578 7.524851 4.576897 17 6 0 0.110752 8.382452 4.145533 18 6 0 0.345742 9.813706 4.261803 19 6 0 1.634889 10.188166 4.203251 20 6 0 2.660072 9.353691 4.354605 21 6 0 3.056714 7.588223 6.290874 22 6 0 2.273421 6.928336 7.355950 23 6 0 0.972430 5.537703 8.855436 24 6 0 1.307094 6.770670 9.344715 25 6 0 0.949170 7.317500 10.667128 26 6 0 0.335748 6.520323 11.642479 27 6 0 -0.003995 7.049145 12.877412 28 6 0 0.273120 8.393231 13.154181 29 6 0 0.890744 9.198537 12.191435 30 6 0 1.224874 8.659426 10.958107 31 6 0 -0.076167 8.946298 14.435024 32 1 0 4.250958 5.616870 0.416932 33 1 0 5.997889 8.817140 2.434966 34 1 0 0.823174 6.473132 4.691297 35 1 0 -0.477171 10.450441 4.581003 36 1 0 3.682830 8.380609 6.688900 37 1 0 0.394898 4.755520 9.325783 38 1 0 0.127434 5.474645 11.443565 39 1 0 -0.477845 6.429105 13.629924 40 1 0 1.103625 10.238286 12.413216 41 1 0 1.703023 9.273212 10.204107 42 1 0 5.311355 8.158858 4.820300 43 1 0 5.575026 6.403476 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826982 4.935597 4.195360 0.000000 5 H 3.702351 5.077682 4.277504 0.977930 0.000000 6 N 7.608728 7.037376 3.893117 4.848613 4.157631 7 N 5.593462 5.985609 3.882285 2.771390 1.972511 8 N 5.645823 6.187247 2.863695 2.968454 2.550570 9 N 2.567242 5.636952 5.391017 4.192290 5.145746 10 N 9.353927 11.750846 12.365898 11.736431 12.702750 11 C 6.846061 6.514236 4.327174 4.047521 3.203414 12 C 6.913804 6.813441 2.889802 4.275088 3.806545 13 C 4.691550 6.141770 2.743157 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918331 16 C 3.527467 2.338214 3.594319 2.807938 3.131741 17 C 4.625887 1.340982 3.982215 4.133981 4.350216 18 C 5.554430 2.408150 3.567968 5.049519 5.307783 19 C 5.756295 3.567238 2.347157 4.837311 5.073409 20 C 5.090951 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861277 3.279029 2.400295 3.206631 22 C 1.743978 4.999829 4.701659 2.897950 3.851570 23 C 1.714468 5.955735 7.082472 4.493493 5.400220 24 C 2.543713 6.140650 6.701864 4.926857 5.886726 25 C 3.989449 7.172397 7.768250 6.382399 7.346027 26 C 4.702340 8.075894 9.103392 7.341865 8.292118 27 C 6.078397 9.161664 10.157023 8.677259 9.634450 28 C 6.764903 9.439052 10.052729 9.151892 10.117766 29 C 6.301485 8.690627 8.869591 8.412637 9.369288 30 C 4.984973 7.538024 7.647057 7.027636 7.982916 31 C 8.198681 10.703655 11.318998 10.583013 11.549215 32 H 7.358404 6.777316 5.287411 4.628119 3.692147 33 H 7.414787 7.303661 2.668073 4.959928 4.646368 34 H 2.935183 2.589152 4.468994 2.439331 2.765485 35 H 6.156486 2.686992 4.499865 6.011494 6.322975 36 H 3.746471 5.605609 3.100952 3.329860 4.066978 37 H 2.445412 6.536581 8.110616 5.261905 6.110527 38 H 4.423786 8.104076 9.429105 7.189778 8.107648 39 H 6.777289 9.939445 11.171137 9.469069 10.413655 40 H 7.129226 9.157497 9.021921 9.036382 9.976013 41 H 4.920210 7.096101 6.724247 6.583798 7.511681 42 H 5.276453 6.509782 2.258741 3.356429 3.550296 43 H 4.720334 6.964689 3.799637 2.590053 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619982 6.142709 0.000000 10 N 15.690286 14.234346 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192430 14.598430 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487992 2.871646 2.438829 3.775485 11.376922 15 C 4.925927 3.716175 3.271736 3.609198 10.993531 16 C 5.567453 4.213588 4.203587 4.023561 11.138040 17 C 6.151778 5.158410 5.132639 4.816369 11.375245 18 C 6.404288 5.818742 5.492182 5.078649 11.234466 19 C 5.611596 5.280386 4.688489 5.040934 11.465611 20 C 4.706003 4.194284 3.475003 4.543027 11.514169 21 C 5.781611 4.333149 3.758427 2.409430 9.954670 22 C 7.088224 5.394853 5.043146 1.300228 8.874959 23 C 9.193341 7.252291 7.176652 2.307781 7.766708 24 C 9.304809 7.565030 7.249218 1.377644 6.863800 25 C 10.633388 8.977558 8.575960 2.459426 5.388839 26 C 11.809304 10.034613 9.737901 3.740650 4.831591 27 C 13.045127 11.337286 10.973666 4.879267 3.508944 28 C 13.220985 11.686600 11.179085 5.072663 2.596050 29 C 12.191757 10.803104 10.192257 4.226009 3.509945 30 C 10.862979 9.428877 8.851606 2.840321 4.833520 31 C 14.583485 13.095673 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185372 33 H 2.151938 3.226384 2.129342 7.331525 14.509822 34 H 5.894290 4.218085 4.477547 4.119745 11.225400 35 H 7.448479 6.903215 6.570964 5.474420 10.937341 36 H 6.026704 4.879634 4.034414 2.564796 9.715327 37 H 10.052085 8.029083 8.068970 3.350892 7.730579 38 H 11.846399 9.943387 9.782240 4.094708 5.635358 39 H 13.955857 12.175951 11.877068 5.844903 3.487277 40 H 12.514660 11.283047 10.572282 4.860807 3.489032 41 H 10.086269 8.803287 8.125972 2.466302 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123981 43 H 4.147421 2.789974 2.085687 5.107586 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620612 1.516422 0.000000 15 C 4.651663 4.123904 2.679836 1.556810 0.000000 16 C 5.054769 5.058644 3.892842 2.587049 1.483643 17 C 5.768382 5.749548 4.984890 3.820854 2.456185 18 C 6.323604 5.872424 5.296600 4.363461 2.818346 19 C 5.754449 4.920990 4.476762 3.858977 2.417107 20 C 4.815793 3.857216 3.150640 2.663621 1.473781 21 C 5.482139 4.792814 2.596565 1.471410 1.575565 22 C 6.616660 6.176472 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080721 4.784810 4.870152 24 C 8.802692 8.378487 6.030823 4.829510 4.730002 25 C 10.203439 9.648867 7.307354 6.184193 5.974195 26 C 11.285935 10.868865 8.483723 7.328111 7.195649 27 C 12.579609 12.061605 9.688002 8.579701 8.374962 28 C 12.891498 12.166946 9.866475 8.845751 8.518962 29 C 11.965875 11.099463 8.883863 7.933783 7.525711 30 C 10.599858 9.794756 7.556437 6.562999 6.190473 31 C 14.291729 13.506363 11.228321 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879598 5.419912 33 H 3.151397 1.080335 2.874138 4.065693 4.433457 34 H 5.149545 5.491343 4.171492 2.767695 2.225735 35 H 7.391341 6.921437 6.321634 5.349449 3.795242 36 H 5.952341 4.887294 2.759250 2.183887 2.210241 37 H 9.278937 9.327616 7.024234 5.724511 5.841906 38 H 11.210046 10.980657 8.580038 7.379468 7.366661 39 H 13.431722 13.001127 10.602639 9.474136 9.315741 40 H 12.398646 11.382396 9.272066 8.418288 7.928015 41 H 9.924906 8.984274 6.846233 5.938459 5.481045 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897863 3.170905 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052070 3.624839 2.650158 22 C 3.092660 4.135018 4.649199 4.579708 3.878133 23 C 4.718198 5.569405 6.307012 6.611239 6.137375 24 C 4.833698 5.573201 6.001688 6.182344 5.779597 25 C 6.094671 6.660951 6.900968 7.105818 6.849906 26 C 7.172743 7.728023 8.082131 8.395413 8.157424 27 C 8.381254 8.833832 9.055045 9.369123 9.222062 28 C 8.656475 9.010117 9.005410 9.230133 9.168018 29 C 7.798028 8.124710 7.972109 8.083576 8.035577 30 C 6.483525 6.908628 6.851695 6.937813 6.793235 31 C 10.024059 10.306623 10.218847 10.447925 10.453125 32 H 5.582343 6.220307 6.902693 6.486661 5.656856 33 H 5.540235 6.146005 6.023059 4.903296 3.887662 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385027 4.368149 3.693207 2.727976 37 H 5.536812 6.330116 7.157622 7.569118 7.140504 38 H 7.225930 7.856009 8.393617 8.769940 8.468447 39 H 9.246960 9.701324 9.994774 10.366116 10.219162 40 H 8.292951 8.531383 8.197572 8.227289 8.255074 41 H 5.928132 6.327330 6.119259 6.070590 5.927824 42 H 4.310610 5.248960 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309965 7.333524 9.053362 9.471162 10.902315 33 H 5.002877 6.454094 8.788195 8.598617 9.772767 34 H 2.964924 3.067703 4.270522 4.687964 6.036505 35 H 4.858425 5.260353 6.671365 6.278318 6.992188 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199314 7.343156 43 H 3.081660 4.108573 6.086778 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629707 12.757676 11.381156 33 H 11.050498 12.173458 12.159533 11.018942 9.769876 34 H 6.968410 8.247938 8.695386 7.980254 6.649372 35 H 8.122260 8.979038 8.848414 7.833079 6.839017 36 H 6.261115 7.325514 7.309319 6.224359 4.934108 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716041 9.741268 8.657734 7.390708 43 H 8.486339 9.700916 9.954383 9.052012 7.739479 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092847 5.545547 6.112535 0.000000 35 H 9.976221 7.940914 7.014239 4.185935 0.000000 36 H 8.628586 6.877398 4.862716 3.975741 5.102259 37 H 6.624867 9.745705 9.765942 4.961056 7.463617 38 H 4.587227 11.773288 11.260078 6.861060 8.498167 39 H 2.673161 14.057186 13.151613 9.032920 9.902228 40 H 2.673733 13.235333 11.204416 8.595526 7.992965 41 H 4.601418 10.754051 8.888950 6.245451 6.144788 42 H 11.049360 5.193823 2.567973 4.796049 6.230221 43 H 11.315228 4.804198 3.524021 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252483 0.000000 39 H 8.324506 4.699808 2.461204 0.000000 40 H 6.547599 6.332082 4.958371 4.300149 0.000000 41 H 4.131956 4.784578 4.295095 4.957958 2.484111 42 H 2.488560 7.486898 8.828684 10.682525 8.926443 43 H 3.233017 6.967310 8.513363 10.567596 9.494033 41 42 43 41 H 0.000000 42 H 6.576262 0.000000 43 H 7.116811 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968314533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000005 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3205 3162. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000624 -0.000000240 -0.000000704 2 9 -0.000000371 0.000000184 0.000000424 3 9 -0.000000763 0.000001428 0.000000487 4 8 0.000000311 0.000000972 -0.000000741 5 1 0.000000284 0.000001237 -0.000000815 6 7 -0.000000565 0.000002720 -0.000000338 7 7 -0.000000021 0.000001959 -0.000000734 8 7 -0.000000222 0.000001995 -0.000000337 9 7 0.000000178 -0.000000551 -0.000000013 10 7 0.000000330 -0.000003428 0.000000836 11 6 -0.000000193 0.000002561 -0.000000683 12 6 -0.000000457 0.000002332 -0.000000300 13 6 -0.000000193 0.000001509 -0.000000384 14 6 -0.000000021 0.000000840 -0.000000293 15 6 -0.000000232 0.000000773 0.000000130 16 6 -0.000000230 0.000000496 0.000000081 17 6 -0.000000459 0.000000371 0.000000463 18 6 -0.000000775 0.000000441 0.000000895 19 6 -0.000000951 0.000000728 0.000000903 20 6 -0.000000720 0.000000957 0.000000548 21 6 -0.000000016 0.000000406 -0.000000158 22 6 0.000000160 -0.000000121 -0.000000224 23 6 0.000000687 -0.000000930 -0.000000566 24 6 0.000000425 -0.000001014 -0.000000158 25 6 0.000000430 -0.000001537 0.000000021 26 6 0.000000734 -0.000002003 -0.000000179 27 6 0.000000725 -0.000002466 0.000000061 28 6 0.000000373 -0.000002534 0.000000447 29 6 0.000000038 -0.000002050 0.000000656 30 6 0.000000085 -0.000001576 0.000000434 31 6 0.000000377 -0.000003048 0.000000605 32 1 -0.000000121 0.000002658 -0.000000821 33 1 -0.000000706 0.000002429 0.000000063 34 1 0.000000068 0.000000375 -0.000000237 35 1 -0.000000939 0.000000082 0.000001175 36 1 -0.000000209 0.000000448 0.000000135 37 1 0.000000935 -0.000001236 -0.000000759 38 1 0.000000987 -0.000002013 -0.000000494 39 1 0.000000949 -0.000002866 -0.000000129 40 1 -0.000000182 -0.000002064 0.000000955 41 1 -0.000000139 -0.000001184 0.000000576 42 1 -0.000000341 0.000001471 -0.000000108 43 1 0.000000122 0.000001488 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003428 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000038 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 121 DE= 1.50D-11 DEPred=-1.05D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.26013028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59309 0.40691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 0.00000 2.74869 R13 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0.00000 0.00732 D92 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 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 0.000009 0.000004 NO Predicted change in Energy=-7.370299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602487 5.320579 7.275790 2 9 0 -1.119147 7.952046 3.828792 3 9 0 3.884868 9.618821 3.853082 4 8 0 3.103386 5.632187 4.900495 5 1 0 3.261704 5.388480 3.966745 6 7 0 5.284389 7.423982 0.958193 7 7 0 4.383079 6.024212 2.473708 8 7 0 4.961324 7.076811 3.091394 9 7 0 2.044156 7.546159 8.476811 10 7 0 -0.357438 9.391264 15.466282 11 6 0 4.599613 6.279320 1.195776 12 6 0 5.489944 7.900227 2.173460 13 6 0 4.931847 7.178730 4.542063 14 6 0 3.527090 6.935594 5.058858 15 6 0 2.413298 8.014040 4.917159 16 6 0 1.054580 7.524853 4.576897 17 6 0 0.110756 8.382454 4.145524 18 6 0 0.345748 9.813707 4.261789 19 6 0 1.634895 10.188166 4.203243 20 6 0 2.660078 9.353691 4.354606 21 6 0 3.056714 7.588223 6.290876 22 6 0 2.273420 6.928337 7.355951 23 6 0 0.972431 5.537703 8.855438 24 6 0 1.307094 6.770670 9.344716 25 6 0 0.949169 7.317500 10.667130 26 6 0 0.335759 6.520320 11.642485 27 6 0 -0.003984 7.049141 12.877418 28 6 0 0.273119 8.393230 13.154183 29 6 0 0.890731 9.198540 12.191432 30 6 0 1.224862 8.659429 10.958104 31 6 0 -0.076168 8.946296 14.435026 32 1 0 4.250941 5.616882 0.416930 33 1 0 5.997899 8.817133 2.434971 34 1 0 0.823173 6.473136 4.691300 35 1 0 -0.477167 10.450445 4.580982 36 1 0 3.682832 8.380607 6.688902 37 1 0 0.394899 4.755519 9.325785 38 1 0 0.127455 5.474639 11.443574 39 1 0 -0.477824 6.429098 13.629934 40 1 0 1.103604 10.238291 12.413210 41 1 0 1.703002 9.273218 10.204102 42 1 0 5.311359 8.158851 4.820304 43 1 0 5.575023 6.403468 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826981 4.935592 4.195359 0.000000 5 H 3.702349 5.077672 4.277504 0.977930 0.000000 6 N 7.608727 7.037361 3.893116 4.848613 4.157632 7 N 5.593459 5.985590 3.882281 2.771389 1.972511 8 N 5.645822 6.187238 2.863693 2.968454 2.550570 9 N 2.567242 5.636959 5.391013 4.192289 5.145746 10 N 9.353926 11.750860 12.365895 11.736431 12.702749 11 C 6.846059 6.514215 4.327171 4.047521 3.203415 12 C 6.913803 6.813434 2.889804 4.275089 3.806546 13 C 4.691548 6.141766 2.743155 2.421475 2.515028 14 C 3.350695 4.912612 2.963378 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918329 16 C 3.527471 2.338213 3.594321 2.807936 3.131736 17 C 4.625894 1.340982 3.982216 4.133978 4.350208 18 C 5.554439 2.408149 3.567968 5.049517 5.307776 19 C 5.756301 3.567239 2.347157 4.837310 5.073404 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861279 3.279025 2.400294 3.206630 22 C 1.743978 4.999834 4.701656 2.897949 3.851569 23 C 1.714468 5.955746 7.082470 4.493491 5.400218 24 C 2.543713 6.140660 6.701860 4.926856 5.886725 25 C 3.989449 7.172408 7.768246 6.382398 7.346026 26 C 4.702340 8.075914 9.103388 7.341863 8.292116 27 C 6.078397 9.161684 10.157020 8.677257 9.634449 28 C 6.764902 9.439065 10.052725 9.151892 10.117765 29 C 6.301485 8.690633 8.869587 8.412637 9.369287 30 C 4.984973 7.538028 7.647052 7.027636 7.982915 31 C 8.198680 10.703669 11.318994 10.583012 11.549214 32 H 7.358401 6.777288 5.287407 4.628118 3.692147 33 H 7.414787 7.303660 2.668078 4.959930 4.646370 34 H 2.935184 2.589151 4.468996 2.439329 2.765482 35 H 6.156498 2.686992 4.499865 6.011494 6.322969 36 H 3.746471 5.605612 3.100946 3.329860 4.066978 37 H 2.445412 6.536593 8.110614 5.261904 6.110526 38 H 4.423785 8.104101 9.429102 7.189775 8.107645 39 H 6.777289 9.939469 11.171134 9.469067 10.413653 40 H 7.129226 9.157498 9.021916 9.036382 9.976013 41 H 4.920210 7.096097 6.724242 6.583800 7.511681 42 H 5.276451 6.509783 2.258740 3.356428 3.550297 43 H 4.720331 6.964685 3.799635 2.590051 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619980 6.142709 0.000000 10 N 15.690285 14.234343 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337358 14 C 4.487992 2.871643 2.438828 3.775485 11.376922 15 C 4.925925 3.716168 3.271735 3.609197 10.993531 16 C 5.567447 4.213577 4.203583 4.023561 11.138043 17 C 6.151765 5.158393 5.132631 4.816375 11.375256 18 C 6.404273 5.818725 5.492173 5.078659 11.234482 19 C 5.611583 5.280372 4.688482 5.040941 11.465622 20 C 4.705997 4.194275 3.474999 4.543028 11.514172 21 C 5.781610 4.333146 3.758426 2.409430 9.954670 22 C 7.088223 5.394850 5.043146 1.300228 8.874958 23 C 9.193340 7.252289 7.176651 2.307781 7.766708 24 C 9.304808 7.565028 7.249218 1.377644 6.863800 25 C 10.633387 8.977555 8.575960 2.459426 5.388839 26 C 11.809302 10.034610 9.737899 3.740649 4.831591 27 C 13.045126 11.337283 10.973664 4.879267 3.508944 28 C 13.220984 11.686598 11.179085 5.072663 2.596050 29 C 12.191757 10.803102 10.192259 4.226010 3.509945 30 C 10.862979 9.428876 8.851608 2.840322 4.833520 31 C 14.583484 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576345 16.185367 33 H 2.151938 3.226384 2.129343 7.331527 14.509825 34 H 5.894289 4.218078 4.477545 4.119742 11.225398 35 H 7.448463 6.903198 6.570956 5.474434 10.937365 36 H 6.026702 4.879632 4.034413 2.564797 9.715329 37 H 10.052084 8.029080 8.068969 3.350892 7.730578 38 H 11.846396 9.943383 9.782236 4.094706 5.635358 39 H 13.955855 12.175947 11.877065 5.844902 3.487276 40 H 12.514660 11.283046 10.572285 4.860808 3.489032 41 H 10.086269 8.803286 8.125975 2.466303 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123983 43 H 4.147421 2.789976 2.085687 5.107589 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620612 1.516421 0.000000 15 C 4.651658 4.123904 2.679837 1.556810 0.000000 16 C 5.054759 5.058643 3.892841 2.587048 1.483643 17 C 5.768364 5.749542 4.984888 3.820853 2.456185 18 C 6.323583 5.872417 5.296599 4.363461 2.818346 19 C 5.754432 4.920984 4.476762 3.858978 2.417108 20 C 4.815783 3.857214 3.150640 2.663621 1.473781 21 C 5.482136 4.792814 2.596566 1.471410 1.575565 22 C 6.616658 6.176472 3.879162 2.616941 2.673206 23 C 8.507460 8.404658 6.080720 4.784809 4.870153 24 C 8.802689 8.378487 6.030823 4.829510 4.730003 25 C 10.203436 9.648867 7.307354 6.184193 5.974195 26 C 11.285932 10.868863 8.483721 7.328109 7.195650 27 C 12.579606 12.061604 9.688001 8.579700 8.374963 28 C 12.891496 12.166946 9.866477 8.845751 8.518962 29 C 11.965872 11.099465 8.883867 7.933784 7.525709 30 C 10.599855 9.794758 7.556441 6.563000 6.190471 31 C 14.291726 13.506363 11.228322 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879596 5.419904 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149539 5.491344 4.171491 2.767694 2.225735 35 H 7.391319 6.921429 6.321634 5.349450 3.795243 36 H 5.952338 4.887293 2.759250 2.183887 2.210240 37 H 9.278935 9.327616 7.024233 5.724510 5.841907 38 H 11.210043 10.980654 8.580033 7.379465 7.366664 39 H 13.431719 13.001125 10.602636 9.474134 9.315744 40 H 12.398644 11.382399 9.272072 8.418289 7.928013 41 H 9.924904 8.984277 6.846240 5.938461 5.481042 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052075 3.624843 2.650158 22 C 3.092660 4.135022 4.649207 4.579713 3.878134 23 C 4.718202 5.569414 6.307024 6.611247 6.137377 24 C 4.833700 5.573209 6.001700 6.182352 5.779598 25 C 6.094674 6.660961 6.900982 7.105827 6.849908 26 C 7.172749 7.728039 8.082151 8.395426 8.157427 27 C 8.381260 8.833847 9.055065 9.369137 9.222065 28 C 8.656477 9.010128 9.005426 9.230144 9.168021 29 C 7.798027 8.124714 7.972118 8.083583 8.035577 30 C 6.483523 6.908632 6.851703 6.937818 6.793234 31 C 10.024061 10.306633 10.218863 10.447936 10.453127 32 H 5.582329 6.220284 6.902668 6.486640 5.656844 33 H 5.540238 6.146005 6.023059 4.903297 3.887666 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368156 3.693212 2.727976 37 H 5.536816 6.330126 7.157635 7.569127 7.140507 38 H 7.225939 7.856029 8.393640 8.769955 8.468452 39 H 9.246968 9.701342 9.994797 10.366131 10.219167 40 H 8.292946 8.531384 8.197578 8.227293 8.255073 41 H 5.928125 6.327327 6.119260 6.070591 5.927821 42 H 4.310611 5.248961 5.263818 4.244440 2.945133 43 H 4.673814 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488541 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309961 7.333521 9.053359 9.471158 10.902312 33 H 5.002879 6.454095 8.788196 8.598619 9.772769 34 H 2.964923 3.067701 4.270521 4.687962 6.036503 35 H 4.858433 5.260364 6.671382 6.278335 6.992208 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868874 5.068889 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751659 4.144002 6.479122 6.199314 7.343157 43 H 3.081661 4.108575 6.086776 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244603 13.629702 12.757672 11.381152 33 H 11.050498 12.173459 12.159535 11.018946 9.769880 34 H 6.968412 8.247939 8.695384 7.980249 6.649366 35 H 8.122287 8.979065 8.848436 7.833094 6.839030 36 H 6.261114 7.325513 7.309320 6.224362 4.934111 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716039 9.741270 8.657738 7.390713 43 H 8.486336 9.700915 9.954386 9.052019 7.739486 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092845 5.545539 6.112539 0.000000 35 H 9.976244 7.940886 7.014239 4.185934 0.000000 36 H 8.628587 6.877395 4.862717 3.975740 5.102269 37 H 6.624866 9.745702 9.765943 4.961056 7.463634 38 H 4.587227 11.773286 11.260076 6.861066 8.498198 39 H 2.673161 14.057183 13.151612 9.032923 9.902260 40 H 2.673733 13.235328 11.204422 8.595518 7.992974 41 H 4.601418 10.754047 8.888956 6.245442 6.144792 42 H 11.049362 5.193823 2.567973 4.796050 6.230225 43 H 11.315231 4.804199 3.524020 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610012 2.252485 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547604 6.332080 4.958371 4.300149 0.000000 41 H 4.131962 4.784577 4.295095 4.957958 2.484111 42 H 2.488561 7.486896 8.828679 10.682522 8.926450 43 H 3.233020 6.967307 8.513355 10.567591 9.494044 41 42 43 41 H 0.000000 42 H 6.576270 0.000000 43 H 7.116823 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969277554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000003 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2462 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3066 2920. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000538 -0.000000295 -0.000000671 2 9 -0.000000354 0.000000204 0.000000453 3 9 -0.000000767 0.000001455 0.000000478 4 8 0.000000335 0.000000956 -0.000000768 5 1 0.000000284 0.000001253 -0.000000785 6 7 -0.000000466 0.000002791 -0.000000384 7 7 0.000000071 0.000002054 -0.000000762 8 7 -0.000000207 0.000001995 -0.000000470 9 7 0.000000157 -0.000000558 0.000000036 10 7 0.000000335 -0.000003427 0.000000821 11 6 -0.000000280 0.000002370 -0.000000591 12 6 -0.000000572 0.000002381 -0.000000129 13 6 -0.000000134 0.000001475 -0.000000456 14 6 -0.000000076 0.000000798 -0.000000356 15 6 -0.000000196 0.000000778 0.000000149 16 6 -0.000000222 0.000000507 0.000000041 17 6 -0.000000473 0.000000299 0.000000436 18 6 -0.000000775 0.000000497 0.000000938 19 6 -0.000000894 0.000000779 0.000000938 20 6 -0.000000790 0.000000874 0.000000491 21 6 -0.000000087 0.000000473 -0.000000162 22 6 0.000000286 -0.000000131 -0.000000169 23 6 0.000000722 -0.000000929 -0.000000590 24 6 0.000000431 -0.000001000 -0.000000174 25 6 0.000000418 -0.000001533 0.000000015 26 6 0.000000728 -0.000002001 -0.000000226 27 6 0.000000657 -0.000002526 0.000000029 28 6 0.000000382 -0.000002535 0.000000411 29 6 0.000000132 -0.000002018 0.000000614 30 6 0.000000101 -0.000001609 0.000000432 31 6 0.000000353 -0.000003011 0.000000735 32 1 -0.000000095 0.000002632 -0.000000854 33 1 -0.000000731 0.000002437 0.000000052 34 1 0.000000075 0.000000380 -0.000000249 35 1 -0.000000943 0.000000071 0.000001188 36 1 -0.000000236 0.000000462 0.000000152 37 1 0.000000926 -0.000001219 -0.000000763 38 1 0.000000943 -0.000001988 -0.000000502 39 1 0.000000902 -0.000002854 -0.000000130 40 1 -0.000000145 -0.000002071 0.000000984 41 1 -0.000000102 -0.000001199 0.000000598 42 1 -0.000000360 0.000001480 -0.000000093 43 1 0.000000130 0.000001502 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 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 122 DE= -1.86D-11 DEPred=-7.37D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.27434433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 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2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 1.18584 D78 -1.96861 0.00000 0.00000 -0.00001 -0.00001 -1.96862 D79 -2.74629 -0.00000 0.00000 -0.00001 -0.00001 -2.74630 D80 0.38243 -0.00000 0.00000 -0.00000 -0.00000 0.38243 D81 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01284 -0.00000 0.00000 -0.00003 -0.00003 -3.01287 D86 0.12957 -0.00000 0.00000 -0.00002 -0.00002 0.12955 D87 0.13709 -0.00000 0.00000 -0.00002 -0.00002 0.13706 D88 -3.00368 -0.00000 0.00000 -0.00002 -0.00002 -3.00370 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12487 D93 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000021 0.000004 NO Predicted change in Energy=-1.006965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602482 5.320582 7.275786 2 9 0 -1.119159 7.952036 3.828809 3 9 0 3.884847 9.618823 3.853059 4 8 0 3.103391 5.632189 4.900494 5 1 0 3.261717 5.388479 3.966745 6 7 0 5.284402 7.423976 0.958192 7 7 0 4.383100 6.024206 2.473711 8 7 0 4.961329 7.076816 3.091394 9 7 0 2.044158 7.546159 8.476810 10 7 0 -0.357431 9.391265 15.466282 11 6 0 4.599637 6.279308 1.195779 12 6 0 5.489945 7.900231 2.173457 13 6 0 4.931845 7.178743 4.542062 14 6 0 3.527089 6.935597 5.058854 15 6 0 2.413293 8.014039 4.917154 16 6 0 1.054575 7.524847 4.576897 17 6 0 0.110745 8.382446 4.145535 18 6 0 0.345731 9.813700 4.261804 19 6 0 1.634877 10.188162 4.203250 20 6 0 2.660064 9.353690 4.354600 21 6 0 3.056710 7.588226 6.290872 22 6 0 2.273419 6.928338 7.355949 23 6 0 0.972427 5.537705 8.855434 24 6 0 1.307094 6.770671 9.344714 25 6 0 0.949171 7.317501 10.667129 26 6 0 0.335732 6.520329 11.642472 27 6 0 -0.004009 7.049150 12.877406 28 6 0 0.273125 8.393231 13.154183 29 6 0 0.890766 9.198531 12.191443 30 6 0 1.224894 8.659421 10.958115 31 6 0 -0.076161 8.946296 14.435026 32 1 0 4.250977 5.616861 0.416936 33 1 0 5.997889 8.817144 2.434964 34 1 0 0.823173 6.473128 4.691296 35 1 0 -0.477183 10.450434 4.581006 36 1 0 3.682825 8.380613 6.688898 37 1 0 0.394896 4.755522 9.325781 38 1 0 0.127401 5.474655 11.443552 39 1 0 -0.477873 6.429114 13.629913 40 1 0 1.103661 10.238276 12.413231 41 1 0 1.703056 9.273203 10.204120 42 1 0 5.311346 8.158870 4.820298 43 1 0 5.575027 6.403490 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119914 0.000000 3 F 5.949716 5.274357 0.000000 4 O 2.826984 4.935598 4.195360 0.000000 5 H 3.702353 5.077688 4.277502 0.977930 0.000000 6 N 7.608731 7.037391 3.893117 4.848613 4.157631 7 N 5.593464 5.985622 3.882284 2.771390 1.972511 8 N 5.645826 6.187255 2.863695 2.968455 2.550569 9 N 2.567242 5.636951 5.391024 4.192290 5.145747 10 N 9.353927 11.750847 12.365907 11.736432 12.702751 11 C 6.846063 6.514253 4.327173 4.047521 3.203414 12 C 6.913806 6.813452 2.889803 4.275089 3.806545 13 C 4.691553 6.141772 2.743158 2.421476 2.515028 14 C 3.350697 4.912614 2.963382 1.379664 1.912250 15 C 3.670867 3.696830 2.423448 2.479864 2.918333 16 C 3.527462 2.338214 3.594317 2.807939 3.131745 17 C 4.625879 1.340981 3.982213 4.133982 4.350221 18 C 5.554423 2.408150 3.567967 5.049520 5.307788 19 C 5.756289 3.567238 2.347157 4.837311 5.073411 20 C 5.090949 4.064925 1.349790 3.787362 4.029307 21 C 2.868282 4.861275 3.279034 2.400295 3.206631 22 C 1.743979 4.999826 4.701664 2.897951 3.851571 23 C 1.714468 5.955727 7.082476 4.493494 5.400222 24 C 2.543713 6.140646 6.701870 4.926858 5.886727 25 C 3.989449 7.172394 7.768257 6.382399 7.346028 26 C 4.702340 8.075879 9.103397 7.341867 8.292120 27 C 6.078397 9.161652 10.157030 8.677261 9.634452 28 C 6.764903 9.439052 10.052737 9.151893 10.117768 29 C 6.301485 8.690639 8.869601 8.412637 9.369288 30 C 4.984974 7.538036 7.647066 7.027636 7.982917 31 C 8.198681 10.703656 11.319006 10.583014 11.549216 32 H 7.358405 6.777336 5.287409 4.628118 3.692146 33 H 7.414789 7.303669 2.668076 4.959929 4.646368 34 H 2.935178 2.589152 4.468991 2.439332 2.765489 35 H 6.156478 2.686992 4.499866 6.011495 6.322980 36 H 3.746472 5.605608 3.100961 3.329860 4.066978 37 H 2.445412 6.536572 8.110619 5.261907 6.110529 38 H 4.423785 8.104051 9.429109 7.189781 8.107651 39 H 6.777289 9.939425 11.171143 9.469071 10.413658 40 H 7.129226 9.157517 9.021932 9.036381 9.976014 41 H 4.920210 7.096124 6.724258 6.583797 7.511681 42 H 5.276454 6.509779 2.258742 3.356429 3.550296 43 H 4.720338 6.964692 3.799638 2.590056 2.717230 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619984 6.142709 0.000000 10 N 15.690289 14.234347 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819770 15.424139 12 C 1.321338 2.198802 1.341661 7.192432 14.598431 13 C 3.609509 2.431492 1.454543 4.894484 12.337353 14 C 4.487994 2.871647 2.438830 3.775485 11.376922 15 C 4.925934 3.716179 3.271740 3.609199 10.993533 16 C 5.567462 4.213596 4.203592 4.023562 11.138043 17 C 6.151792 5.158421 5.132646 4.816368 11.375246 18 C 6.404303 5.818753 5.492189 5.078648 11.234466 19 C 5.611609 5.280394 4.688495 5.040933 11.465612 20 C 4.706010 4.194289 3.475006 4.543030 11.514173 21 C 5.781614 4.333150 3.758428 2.409430 9.954670 22 C 7.088227 5.394854 5.043147 1.300228 8.874959 23 C 9.193344 7.252293 7.176654 2.307780 7.766709 24 C 9.304813 7.565032 7.249219 1.377644 6.863800 25 C 10.633391 8.977559 8.575961 2.459426 5.388839 26 C 11.809308 10.034615 9.737904 3.740651 4.831591 27 C 13.045131 11.337288 10.973668 4.879268 3.508944 28 C 13.220988 11.686601 11.179085 5.072663 2.596050 29 C 12.191760 10.803104 10.192255 4.226008 3.509945 30 C 10.862982 9.428877 8.851604 2.840320 4.833521 31 C 14.583489 13.095674 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576352 16.185376 33 H 2.151938 3.226383 2.129342 7.331527 14.509823 34 H 5.894297 4.218091 4.477551 4.119747 11.225403 35 H 7.448495 6.903226 6.570971 5.474419 10.937341 36 H 6.026707 4.879635 4.034414 2.564794 9.715326 37 H 10.052088 8.029084 8.068972 3.350892 7.730580 38 H 11.846403 9.943391 9.782245 4.094709 5.635357 39 H 13.955861 12.175953 11.877071 5.844904 3.487277 40 H 12.514662 11.283047 10.572278 4.860806 3.489032 41 H 10.086271 8.803286 8.125967 2.466299 5.652424 42 H 3.931495 3.305284 2.069411 4.941661 12.123976 43 H 4.147420 2.789975 2.085687 5.107581 12.423505 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062564 3.620613 1.516422 0.000000 15 C 4.651670 4.123908 2.679836 1.556810 0.000000 16 C 5.054779 5.058651 3.892843 2.587049 1.483644 17 C 5.768397 5.749558 4.984891 3.820854 2.456185 18 C 6.323619 5.872435 5.296601 4.363462 2.818346 19 C 5.754462 4.920999 4.476761 3.858977 2.417106 20 C 4.815799 3.857221 3.150639 2.663622 1.473780 21 C 5.482141 4.792816 2.596564 1.471410 1.575564 22 C 6.616663 6.176474 3.879161 2.616942 2.673206 23 C 8.507464 8.404660 6.080721 4.784811 4.870151 24 C 8.802694 8.378489 6.030822 4.829511 4.730003 25 C 10.203441 9.648868 7.307352 6.184194 5.974196 26 C 11.285938 10.868868 8.483725 7.328113 7.195647 27 C 12.579612 12.061608 9.688004 8.579703 8.374961 28 C 12.891501 12.166947 9.866473 8.845751 8.518964 29 C 11.965878 11.099463 8.883856 7.933782 7.525715 30 C 10.599860 9.794756 7.556430 6.562998 6.190478 31 C 14.291732 13.506364 11.228317 10.243970 9.882124 32 H 1.080276 3.135951 4.463152 4.879599 5.419918 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149552 5.491348 4.171492 2.767695 2.225736 35 H 7.391357 6.921448 6.321634 5.349449 3.795242 36 H 5.952343 4.887296 2.759248 2.183888 2.210241 37 H 9.278939 9.327619 7.024235 5.724511 5.841905 38 H 11.210050 10.980663 8.580044 7.379471 7.366657 39 H 13.431725 13.001131 10.602643 9.474138 9.315739 40 H 12.398649 11.382394 9.272056 8.418286 7.928021 41 H 9.924909 8.984272 6.846221 5.938456 5.481053 42 H 4.144445 2.665438 1.087237 2.176437 2.903286 43 H 3.897863 3.170904 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636338 3.729875 4.052068 3.624837 2.650159 22 C 3.092658 4.135015 4.649196 4.579706 3.878134 23 C 4.718195 5.569398 6.307006 6.611234 6.137374 24 C 4.833698 5.573198 6.001685 6.182342 5.779598 25 C 6.094672 6.660950 6.900966 7.105816 6.849908 26 C 7.172737 7.728012 8.082120 8.395405 8.157422 27 C 8.381250 8.833823 9.055035 9.369116 9.222061 28 C 8.656477 9.010118 9.005410 9.230133 9.168022 29 C 7.798036 8.124720 7.972118 8.083583 8.035584 30 C 6.483534 6.908639 6.851705 6.937820 6.793242 31 C 10.024061 10.306624 10.218847 10.447925 10.453128 32 H 5.582354 6.220324 6.902711 6.486675 5.656863 33 H 5.540240 6.146013 6.023069 4.903304 3.887668 34 H 1.082934 2.109717 3.401741 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385027 4.368148 3.693207 2.727979 37 H 5.536808 6.330108 7.157615 7.569113 7.140503 38 H 7.225918 7.855990 8.393598 8.769927 8.468443 39 H 9.246952 9.701309 9.994759 10.366105 10.219160 40 H 8.292963 8.531400 8.197590 8.227302 8.255084 41 H 5.928147 6.327350 6.119280 6.070605 5.927835 42 H 4.310607 5.248957 5.263811 4.244432 2.945126 43 H 4.673818 5.869448 6.282770 5.516588 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309967 7.333527 9.053364 9.471165 10.902319 33 H 5.002879 6.454096 8.788197 8.598619 9.772769 34 H 2.964924 3.067703 4.270520 4.687965 6.036507 35 H 4.858423 5.260350 6.671357 6.278313 6.992185 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292705 4.840153 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634810 3.406416 41 H 4.470463 3.733067 4.038158 2.675450 2.146507 42 H 2.751655 4.144000 6.479123 6.199312 7.343153 43 H 3.081657 4.108571 6.086778 6.124486 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923006 13.244610 13.629710 12.757680 11.381160 33 H 11.050502 12.173462 12.159534 11.018940 9.769875 34 H 6.968406 8.247935 8.695390 7.980263 6.649382 35 H 8.122245 8.979025 8.848413 7.833090 6.839029 36 H 6.261117 7.325515 7.309317 6.224354 4.934103 37 H 2.912920 4.246633 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601373 9.716042 9.741264 8.657725 7.390699 43 H 8.486341 9.700916 9.954376 9.051998 7.739465 31 32 33 34 35 31 C 0.000000 32 H 15.043807 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092851 5.545556 6.112539 0.000000 35 H 9.976220 7.940932 7.014249 4.185935 0.000000 36 H 8.628585 6.877400 4.862719 3.975742 5.102258 37 H 6.624867 9.745707 9.765944 4.961053 7.463608 38 H 4.587226 11.773290 11.260085 6.861050 8.498143 39 H 2.673160 14.057188 13.151618 9.032914 9.902209 40 H 2.673733 13.235338 11.204413 8.595539 7.992986 41 H 4.601418 10.754056 8.888946 6.245466 6.144814 42 H 11.049356 5.193823 2.567973 4.796047 6.230216 43 H 11.315220 4.804198 3.524019 4.760389 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610019 2.252478 0.000000 39 H 8.324508 4.699807 2.461203 0.000000 40 H 6.547593 6.332084 4.958371 4.300149 0.000000 41 H 4.131948 4.784580 4.295095 4.957958 2.484111 42 H 2.488557 7.486898 8.828691 10.682529 8.926430 43 H 3.233011 6.967311 8.513372 10.567600 9.494015 41 42 43 41 H 0.000000 42 H 6.576248 0.000000 43 H 7.116791 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965202821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1937. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1937. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000720 -0.000000198 -0.000000713 2 9 -0.000000480 0.000000112 0.000000358 3 9 -0.000000879 0.000001401 0.000000580 4 8 0.000000254 0.000000799 -0.000000709 5 1 0.000000274 0.000001212 -0.000000878 6 7 -0.000000653 0.000002633 -0.000000241 7 7 -0.000000159 0.000001882 -0.000000700 8 7 -0.000000263 0.000001967 -0.000000314 9 7 0.000000176 -0.000000561 -0.000000139 10 7 0.000000361 -0.000003463 0.000000811 11 6 -0.000000113 0.000002642 -0.000000757 12 6 -0.000000365 0.000002364 -0.000000333 13 6 -0.000000152 0.000001462 -0.000000255 14 6 0.000000120 0.000001240 -0.000000389 15 6 -0.000000441 0.000000558 0.000000003 16 6 -0.000000192 0.000000457 0.000000160 17 6 -0.000000408 0.000000520 0.000000508 18 6 -0.000000802 0.000000222 0.000000827 19 6 -0.000000818 0.000000725 0.000000824 20 6 -0.000000559 0.000001173 0.000000554 21 6 -0.000000054 0.000000335 0.000000156 22 6 0.000000143 -0.000000089 -0.000000293 23 6 0.000000683 -0.000000917 -0.000000555 24 6 0.000000419 -0.000001036 -0.000000188 25 6 0.000000428 -0.000001497 0.000000059 26 6 0.000000730 -0.000002005 -0.000000126 27 6 0.000000803 -0.000002241 0.000000119 28 6 0.000000366 -0.000002574 0.000000470 29 6 -0.000000098 -0.000002141 0.000000841 30 6 0.000000067 -0.000001563 0.000000419 31 6 0.000000394 -0.000003061 0.000000439 32 1 -0.000000127 0.000002696 -0.000000831 33 1 -0.000000736 0.000002449 0.000000043 34 1 0.000000076 0.000000398 -0.000000241 35 1 -0.000000952 0.000000173 0.000001218 36 1 -0.000000203 0.000000481 0.000000057 37 1 0.000000936 -0.000001279 -0.000000753 38 1 0.000001011 -0.000002058 -0.000000499 39 1 0.000000986 -0.000002893 -0.000000148 40 1 -0.000000196 -0.000002078 0.000000913 41 1 -0.000000148 -0.000001161 0.000000545 42 1 -0.000000298 0.000001480 -0.000000125 43 1 0.000000151 0.000001436 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000097 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 123 DE= 1.14D-11 DEPred=-1.01D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17870 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.29291760D-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: 0.18847 0.81153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 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0.00000 0.00000 0.00000 0.00732 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.620199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602482 5.320581 7.275786 2 9 0 -1.119153 7.952050 3.828808 3 9 0 3.884860 9.618822 3.853071 4 8 0 3.103388 5.632187 4.900493 5 1 0 3.261710 5.388479 3.966744 6 7 0 5.284393 7.423977 0.958192 7 7 0 4.383092 6.024205 2.473709 8 7 0 4.961327 7.076811 3.091393 9 7 0 2.044159 7.546158 8.476810 10 7 0 -0.357439 9.391266 15.466279 11 6 0 4.599626 6.279310 1.195776 12 6 0 5.489942 7.900228 2.173457 13 6 0 4.931847 7.178734 4.542061 14 6 0 3.527090 6.935595 5.058855 15 6 0 2.413297 8.014039 4.917156 16 6 0 1.054578 7.524852 4.576897 17 6 0 0.110752 8.382455 4.145536 18 6 0 0.345743 9.813708 4.261808 19 6 0 1.634890 10.188167 4.203254 20 6 0 2.660074 9.353691 4.354606 21 6 0 3.056714 7.588223 6.290874 22 6 0 2.273421 6.928336 7.355949 23 6 0 0.972427 5.537704 8.855434 24 6 0 1.307094 6.770670 9.344714 25 6 0 0.949170 7.317500 10.667128 26 6 0 0.335755 6.520321 11.642481 27 6 0 -0.003988 7.049143 12.877414 28 6 0 0.273120 8.393231 13.154180 29 6 0 0.890737 9.198538 12.191432 30 6 0 1.224868 8.659427 10.958104 31 6 0 -0.076168 8.946297 14.435023 32 1 0 4.250961 5.616866 0.416932 33 1 0 5.997888 8.817139 2.434965 34 1 0 0.823173 6.473134 4.691295 35 1 0 -0.477169 10.450444 4.581010 36 1 0 3.682831 8.380608 6.688900 37 1 0 0.394892 4.755523 9.325780 38 1 0 0.127447 5.474642 11.443569 39 1 0 -0.477833 6.429101 13.629928 40 1 0 1.103613 10.238289 12.413211 41 1 0 1.703012 9.273215 10.204103 42 1 0 5.311355 8.158858 4.820300 43 1 0 5.575026 6.403476 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119920 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826983 4.935598 4.195360 0.000000 5 H 3.702352 5.077685 4.277504 0.977930 0.000000 6 N 7.608728 7.037379 3.893117 4.848612 4.157630 7 N 5.593462 5.985615 3.882286 2.771390 1.972511 8 N 5.645824 6.187250 2.863696 2.968454 2.550569 9 N 2.567242 5.636951 5.391019 4.192290 5.145747 10 N 9.353927 11.750841 12.365900 11.736432 12.702750 11 C 6.846061 6.514242 4.327175 4.047520 3.203414 12 C 6.913803 6.813443 2.889802 4.275087 3.806544 13 C 4.691551 6.141771 2.743158 2.421476 2.515027 14 C 3.350696 4.912614 2.963380 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479863 2.918331 16 C 3.527465 2.338214 3.594319 2.807938 3.131743 17 C 4.625883 1.340982 3.982214 4.133982 4.350219 18 C 5.554426 2.408150 3.567968 5.049519 5.307785 19 C 5.756292 3.567238 2.347157 4.837311 5.073410 20 C 5.090950 4.064925 1.349790 3.787362 4.029307 21 C 2.868282 4.861276 3.279031 2.400295 3.206631 22 C 1.743978 4.999827 4.701660 2.897950 3.851570 23 C 1.714468 5.955731 7.082473 4.493493 5.400220 24 C 2.543713 6.140647 6.701865 4.926857 5.886726 25 C 3.989449 7.172393 7.768251 6.382399 7.346027 26 C 4.702340 8.075895 9.103393 7.341865 8.292118 27 C 6.078397 9.161664 10.157025 8.677258 9.634450 28 C 6.764902 9.439048 10.052730 9.151892 10.117767 29 C 6.301485 8.690619 8.869593 8.412637 9.369288 30 C 4.984973 7.538015 7.647058 7.027636 7.982916 31 C 8.198680 10.703651 11.318999 10.583013 11.549215 32 H 7.358404 6.777323 5.287412 4.628118 3.692146 33 H 7.414786 7.303661 2.668072 4.959927 4.646367 34 H 2.935182 2.589152 4.468993 2.439331 2.765487 35 H 6.156481 2.686993 4.499865 6.011494 6.322977 36 H 3.746472 5.605607 3.100954 3.329860 4.066979 37 H 2.445412 6.536575 8.110617 5.261906 6.110528 38 H 4.423786 8.104082 9.429106 7.189776 8.107647 39 H 6.777289 9.939447 11.171139 9.469068 10.413655 40 H 7.129226 9.157486 9.021922 9.036382 9.976014 41 H 4.920210 7.096088 6.724248 6.583799 7.511682 42 H 5.276454 6.509782 2.258742 3.356429 3.550296 43 H 4.720336 6.964691 3.799637 2.590054 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619983 6.142709 0.000000 10 N 15.690287 14.234346 13.666886 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424137 12 C 1.321338 2.198802 1.341661 7.192430 14.598430 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487992 2.871646 2.438829 3.775485 11.376922 15 C 4.925928 3.716176 3.271737 3.609198 10.993531 16 C 5.567454 4.213591 4.203588 4.023561 11.138039 17 C 6.151781 5.158415 5.132641 4.816367 11.375241 18 C 6.404292 5.818748 5.492185 5.078646 11.234460 19 C 5.611600 5.280391 4.688492 5.040932 11.465607 20 C 4.706004 4.194287 3.475004 4.543027 11.514169 21 C 5.781612 4.333149 3.758427 2.409430 9.954670 22 C 7.088224 5.394853 5.043146 1.300228 8.874959 23 C 9.193341 7.252292 7.176652 2.307781 7.766708 24 C 9.304809 7.565031 7.249218 1.377644 6.863800 25 C 10.633388 8.977558 8.575960 2.459426 5.388839 26 C 11.809304 10.034613 9.737900 3.740649 4.831591 27 C 13.045127 11.337286 10.973665 4.879267 3.508944 28 C 13.220986 11.686600 11.179085 5.072663 2.596050 29 C 12.191758 10.803105 10.192259 4.226010 3.509945 30 C 10.862980 9.428878 8.851607 2.840322 4.833520 31 C 14.583486 13.095673 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576350 16.185373 33 H 2.151938 3.226384 2.129342 7.331525 14.509822 34 H 5.894290 4.218086 4.477547 4.119746 11.225400 35 H 7.448484 6.903221 6.570966 5.474416 10.937333 36 H 6.026704 4.879635 4.034414 2.564795 9.715328 37 H 10.052085 8.029083 8.068971 3.350892 7.730579 38 H 11.846398 9.943386 9.782238 4.094707 5.635358 39 H 13.955857 12.175950 11.877067 5.844902 3.487277 40 H 12.514661 11.283049 10.572284 4.860808 3.489032 41 H 10.086270 8.803289 8.125974 2.466303 5.652423 42 H 3.931495 3.305284 2.069411 4.941663 12.123981 43 H 4.147421 2.789974 2.085687 5.107585 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620611 1.516421 0.000000 15 C 4.651665 4.123903 2.679836 1.556809 0.000000 16 C 5.054772 5.058644 3.892843 2.587049 1.483643 17 C 5.768388 5.749550 4.984891 3.820854 2.456185 18 C 6.323610 5.872427 5.296600 4.363461 2.818345 19 C 5.754455 4.920992 4.476762 3.858977 2.417107 20 C 4.815795 3.857216 3.150640 2.663621 1.473781 21 C 5.482139 4.792814 2.596565 1.471410 1.575565 22 C 6.616661 6.176472 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080721 4.784810 4.870151 24 C 8.802692 8.378487 6.030823 4.829510 4.730002 25 C 10.203439 9.648867 7.307353 6.184193 5.974196 26 C 11.285935 10.868864 8.483721 7.328110 7.195650 27 C 12.579609 12.061605 9.688001 8.579701 8.374963 28 C 12.891499 12.166946 9.866475 8.845751 8.518962 29 C 11.965876 11.099464 8.883864 7.933783 7.525710 30 C 10.599858 9.794757 7.556438 6.563000 6.190472 31 C 14.291729 13.506363 11.228321 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879599 5.419913 33 H 3.151397 1.080335 2.874138 4.065692 4.433456 34 H 5.149545 5.491342 4.171492 2.767696 2.225735 35 H 7.391348 6.921440 6.321634 5.349448 3.795242 36 H 5.952342 4.887294 2.759250 2.183888 2.210241 37 H 9.278937 9.327616 7.024235 5.724511 5.841905 38 H 11.210046 10.980655 8.580035 7.379467 7.366663 39 H 13.431722 13.001126 10.602637 9.474135 9.315743 40 H 12.398648 11.382398 9.272068 8.418289 7.928014 41 H 9.924907 8.984275 6.846235 5.938460 5.481043 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897863 3.170905 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729876 4.052068 3.624838 2.650158 22 C 3.092659 4.135016 4.649196 4.579706 3.878133 23 C 4.718197 5.569401 6.307007 6.611236 6.137374 24 C 4.833698 5.573198 6.001684 6.182341 5.779596 25 C 6.094671 6.660948 6.900964 7.105815 6.849905 26 C 7.172744 7.728024 8.082131 8.395412 8.157424 27 C 8.381255 8.833832 9.055043 9.369122 9.222062 28 C 8.656474 9.010114 9.005405 9.230130 9.168018 29 C 7.798026 8.124703 7.972100 8.083570 8.035575 30 C 6.483522 6.908622 6.851687 6.937807 6.793233 31 C 10.024058 10.306619 10.218841 10.447921 10.453124 32 H 5.582346 6.220314 6.902701 6.486667 5.656859 33 H 5.540234 6.146005 6.023060 4.903297 3.887662 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478589 4.385026 4.368147 3.693205 2.727976 37 H 5.536810 6.330111 7.157616 7.569114 7.140503 38 H 7.225934 7.856013 8.393619 8.769941 8.468449 39 H 9.246963 9.701326 9.994775 10.366116 10.219163 40 H 8.292946 8.531374 8.197561 8.227281 8.255072 41 H 5.928126 6.327320 6.119246 6.070581 5.927821 42 H 4.310610 5.248959 5.263814 4.244435 2.945130 43 H 4.673817 5.869447 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309966 7.333525 9.053362 9.471162 10.902316 33 H 5.002877 6.454093 8.788195 8.598617 9.772767 34 H 2.964925 3.067704 4.270521 4.687965 6.036506 35 H 4.858423 5.260350 6.671359 6.278312 6.992182 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751657 4.144001 6.479124 6.199314 7.343156 43 H 3.081659 4.108573 6.086778 6.124489 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629707 12.757677 11.381157 33 H 11.050497 12.173457 12.159533 11.018943 9.769877 34 H 6.968413 8.247940 8.695387 7.980253 6.649371 35 H 8.122258 8.979035 8.848407 7.833067 6.839005 36 H 6.261114 7.325513 7.309319 6.224360 4.934109 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716040 9.741268 8.657735 7.390710 43 H 8.486336 9.700914 9.954383 9.052013 7.739480 31 32 33 34 35 31 C 0.000000 32 H 15.043804 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092848 5.545549 6.112534 0.000000 35 H 9.976213 7.940922 7.014240 4.185935 0.000000 36 H 8.628586 6.877399 4.862717 3.975742 5.102256 37 H 6.624866 9.745704 9.765942 4.961054 7.463609 38 H 4.587227 11.773288 11.260076 6.861066 8.498169 39 H 2.673161 14.057186 13.151612 9.032924 9.902228 40 H 2.673733 13.235334 11.204418 8.595523 7.992950 41 H 4.601418 10.754052 8.888952 6.245448 6.144772 42 H 11.049361 5.193823 2.567973 4.796049 6.230219 43 H 11.315228 4.804197 3.524022 4.760388 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610013 2.252485 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547601 6.332080 4.958371 4.300149 0.000000 41 H 4.131959 4.784577 4.295095 4.957958 2.484111 42 H 2.488560 7.486899 8.828681 10.682523 8.926446 43 H 3.233016 6.967311 8.513358 10.567592 9.494036 41 42 43 41 H 0.000000 42 H 6.576265 0.000000 43 H 7.116815 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968648320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3267 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2500. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2867 572. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000638 -0.000000271 -0.000000679 2 9 -0.000000347 0.000000189 0.000000423 3 9 -0.000000745 0.000001442 0.000000470 4 8 0.000000315 0.000000945 -0.000000751 5 1 0.000000278 0.000001233 -0.000000796 6 7 -0.000000506 0.000002760 -0.000000382 7 7 -0.000000014 0.000002029 -0.000000716 8 7 -0.000000227 0.000001958 -0.000000411 9 7 0.000000167 -0.000000522 -0.000000002 10 7 0.000000349 -0.000003432 0.000000847 11 6 -0.000000206 0.000002478 -0.000000640 12 6 -0.000000506 0.000002359 -0.000000212 13 6 -0.000000132 0.000001516 -0.000000415 14 6 -0.000000051 0.000000802 -0.000000281 15 6 -0.000000256 0.000000782 0.000000180 16 6 -0.000000203 0.000000486 0.000000078 17 6 -0.000000482 0.000000383 0.000000458 18 6 -0.000000814 0.000000430 0.000000878 19 6 -0.000000991 0.000000777 0.000000876 20 6 -0.000000688 0.000000918 0.000000610 21 6 0.000000006 0.000000437 -0.000000209 22 6 0.000000121 -0.000000097 -0.000000227 23 6 0.000000672 -0.000000954 -0.000000575 24 6 0.000000437 -0.000001015 -0.000000200 25 6 0.000000415 -0.000001547 0.000000028 26 6 0.000000699 -0.000002024 -0.000000164 27 6 0.000000693 -0.000002491 0.000000030 28 6 0.000000378 -0.000002499 0.000000481 29 6 0.000000078 -0.000002058 0.000000652 30 6 0.000000113 -0.000001532 0.000000446 31 6 0.000000363 -0.000003054 0.000000581 32 1 -0.000000119 0.000002652 -0.000000838 33 1 -0.000000719 0.000002425 0.000000047 34 1 0.000000067 0.000000394 -0.000000240 35 1 -0.000000920 0.000000069 0.000001167 36 1 -0.000000209 0.000000436 0.000000140 37 1 0.000000955 -0.000001233 -0.000000755 38 1 0.000000962 -0.000001991 -0.000000505 39 1 0.000000922 -0.000002861 -0.000000136 40 1 -0.000000150 -0.000002079 0.000000967 41 1 -0.000000112 -0.000001203 0.000000592 42 1 -0.000000340 0.000001469 -0.000000106 43 1 0.000000110 0.000001496 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000016 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 124 DE= -1.73D-11 DEPred=-3.62D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.30049173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 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0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 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0.00000 1.18585 D78 -1.96862 -0.00000 0.00000 0.00000 0.00000 -1.96862 D79 -2.74630 0.00000 0.00000 0.00001 0.00001 -2.74629 D80 0.38243 -0.00000 0.00000 0.00000 0.00000 0.38243 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D83 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01285 0.00000 0.00000 -0.00001 -0.00001 -3.01286 D86 0.12957 -0.00000 0.00000 -0.00001 -0.00001 0.12956 D87 0.13709 -0.00000 0.00000 -0.00001 -0.00001 0.13708 D88 -3.00368 -0.00000 0.00000 -0.00001 -0.00001 -3.00369 D89 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 0.00000 0.00000 -0.00000 -0.00000 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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=-1.689797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602486 5.320580 7.275789 2 9 0 -1.119151 7.952040 3.828795 3 9 0 3.884860 9.618822 3.853074 4 8 0 3.103388 5.632188 4.900495 5 1 0 3.261708 5.388480 3.966745 6 7 0 5.284394 7.423981 0.958194 7 7 0 4.383086 6.024211 2.473709 8 7 0 4.961326 7.076814 3.091394 9 7 0 2.044156 7.546160 8.476811 10 7 0 -0.357434 9.391264 15.466283 11 6 0 4.599621 6.279317 1.195777 12 6 0 5.489945 7.900229 2.173460 13 6 0 4.931846 7.178736 4.542063 14 6 0 3.527089 6.935595 5.058857 15 6 0 2.413296 8.014040 4.917157 16 6 0 1.054578 7.524850 4.576897 17 6 0 0.110752 8.382449 4.145526 18 6 0 0.345741 9.813703 4.261791 19 6 0 1.634888 10.188164 4.203243 20 6 0 2.660072 9.353691 4.354604 21 6 0 3.056712 7.588224 6.290875 22 6 0 2.273419 6.928337 7.355951 23 6 0 0.972430 5.537703 8.855437 24 6 0 1.307093 6.770671 9.344716 25 6 0 0.949170 7.317500 10.667130 26 6 0 0.335747 6.520324 11.642480 27 6 0 -0.003995 7.049145 12.877413 28 6 0 0.273122 8.393231 13.154183 29 6 0 0.890747 9.198536 12.191438 30 6 0 1.224876 8.659425 10.958110 31 6 0 -0.076164 8.946296 14.435027 32 1 0 4.250953 5.616876 0.416932 33 1 0 5.997897 8.817137 2.434969 34 1 0 0.823173 6.473132 4.691299 35 1 0 -0.477174 10.450440 4.580985 36 1 0 3.682829 8.380609 6.688901 37 1 0 0.394900 4.755519 9.325785 38 1 0 0.127431 5.474646 11.443565 39 1 0 -0.477846 6.429105 13.629925 40 1 0 1.103630 10.238284 12.413220 41 1 0 1.703026 9.273211 10.204110 42 1 0 5.311354 8.158859 4.820303 43 1 0 5.575024 6.403476 4.967583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826982 4.935593 4.195360 0.000000 5 H 3.702351 5.077676 4.277503 0.977930 0.000000 6 N 7.608729 7.037371 3.893117 4.848614 4.157632 7 N 5.593461 5.985598 3.882281 2.771390 1.972511 8 N 5.645824 6.187243 2.863693 2.968455 2.550570 9 N 2.567242 5.636958 5.391016 4.192290 5.145746 10 N 9.353927 11.750859 12.365899 11.736431 12.702750 11 C 6.846061 6.514226 4.327171 4.047521 3.203415 12 C 6.913805 6.813440 2.889804 4.275089 3.806546 13 C 4.691550 6.141767 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918331 16 C 3.527468 2.338213 3.594320 2.807937 3.131739 17 C 4.625890 1.340982 3.982215 4.133979 4.350211 18 C 5.554435 2.408149 3.567968 5.049518 5.307779 19 C 5.756298 3.567238 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743978 4.999832 4.701658 2.897950 3.851570 23 C 1.714468 5.955742 7.082472 4.493492 5.400220 24 C 2.543713 6.140657 6.701863 4.926857 5.886726 25 C 3.989449 7.172406 7.768250 6.382399 7.346027 26 C 4.702340 8.075903 9.103391 7.341865 8.292118 27 C 6.078397 9.161674 10.157023 8.677259 9.634450 28 C 6.764903 9.439064 10.052729 9.151892 10.117766 29 C 6.301485 8.690640 8.869592 8.412637 9.369288 30 C 4.984973 7.538035 7.647057 7.027636 7.982916 31 C 8.198681 10.703668 11.318998 10.583013 11.549215 32 H 7.358403 6.777301 5.287406 4.628118 3.692146 33 H 7.414788 7.303664 2.668079 4.959930 4.646370 34 H 2.935182 2.589151 4.468994 2.439329 2.765484 35 H 6.156494 2.686992 4.499865 6.011494 6.322972 36 H 3.746471 5.605612 3.100951 3.329860 4.066978 37 H 2.445412 6.536589 8.110616 5.261905 6.110527 38 H 4.423785 8.104083 9.429104 7.189778 8.107648 39 H 6.777289 9.939454 11.171137 9.469069 10.413655 40 H 7.129226 9.157511 9.021921 9.036382 9.976013 41 H 4.920210 7.096113 6.724248 6.583799 7.511681 42 H 5.276452 6.509781 2.258740 3.356428 3.550296 43 H 4.720333 6.964687 3.799636 2.590053 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142709 0.000000 10 N 15.690286 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192431 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487993 2.871644 2.438829 3.775485 11.376922 15 C 4.925929 3.716172 3.271737 3.609198 10.993532 16 C 5.567453 4.213583 4.203586 4.023562 11.138044 17 C 6.151774 5.158400 5.132635 4.816374 11.375256 18 C 6.404282 5.818732 5.492178 5.078657 11.234480 19 C 5.611591 5.280377 4.688486 5.040939 11.465621 20 C 4.706001 4.194279 3.475002 4.543029 11.514172 21 C 5.781612 4.333147 3.758426 2.409430 9.954670 22 C 7.088225 5.394851 5.043147 1.300228 8.874958 23 C 9.193342 7.252290 7.176652 2.307781 7.766708 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633389 8.977557 8.575960 2.459426 5.388839 26 C 11.809305 10.034612 9.737901 3.740650 4.831591 27 C 13.045128 11.337285 10.973666 4.879267 3.508944 28 C 13.220986 11.686599 11.179084 5.072663 2.596050 29 C 12.191758 10.803102 10.192257 4.226009 3.509945 30 C 10.862980 9.428876 8.851606 2.840321 4.833520 31 C 14.583486 13.095671 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331528 14.509824 34 H 5.894293 4.218082 4.477548 4.119743 11.225400 35 H 7.448473 6.903205 6.570960 5.474432 10.937362 36 H 6.026703 4.879632 4.034413 2.564796 9.715327 37 H 10.052086 8.029082 8.068970 3.350892 7.730579 38 H 11.846400 9.943386 9.782241 4.094708 5.635357 39 H 13.955858 12.175950 11.877068 5.844903 3.487276 40 H 12.514660 11.283046 10.572282 4.860807 3.489032 41 H 10.086269 8.803285 8.125971 2.466301 5.652424 42 H 3.931496 3.305284 2.069411 4.941663 12.123979 43 H 4.147420 2.789976 2.085687 5.107586 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516422 0.000000 15 C 4.651662 4.123906 2.679837 1.556810 0.000000 16 C 5.054766 5.058646 3.892841 2.587048 1.483643 17 C 5.768373 5.749548 4.984888 3.820853 2.456185 18 C 6.323593 5.872423 5.296600 4.363462 2.818346 19 C 5.754440 4.920990 4.476761 3.858978 2.417108 20 C 4.815788 3.857217 3.150639 2.663621 1.473781 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616660 6.176474 3.879162 2.616941 2.673206 23 C 8.507461 8.404659 6.080720 4.784810 4.870152 24 C 8.802691 8.378488 6.030823 4.829510 4.730002 25 C 10.203438 9.648868 7.307353 6.184193 5.974196 26 C 11.285934 10.868866 8.483723 7.328111 7.195649 27 C 12.579608 12.061606 9.688002 8.579701 8.374962 28 C 12.891498 12.166947 9.866475 8.845751 8.518963 29 C 11.965874 11.099464 8.883862 7.933783 7.525712 30 C 10.599857 9.794757 7.556436 6.562999 6.190474 31 C 14.291728 13.506364 11.228320 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419909 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149544 5.491346 4.171491 2.767694 2.225735 35 H 7.391330 6.921436 6.321634 5.349451 3.795243 36 H 5.952340 4.887294 2.759249 2.183887 2.210241 37 H 9.278937 9.327617 7.024233 5.724510 5.841907 38 H 11.210046 10.980658 8.580038 7.379468 7.366661 39 H 13.431722 13.001128 10.602639 9.474136 9.315741 40 H 12.398645 11.382397 9.272065 8.418288 7.928016 41 H 9.924905 8.984275 6.846232 5.938459 5.481046 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052074 3.624842 2.650159 22 C 3.092660 4.135021 4.649205 4.579712 3.878134 23 C 4.718200 5.569410 6.307020 6.611244 6.137377 24 C 4.833700 5.573207 6.001697 6.182350 5.779599 25 C 6.094673 6.660959 6.900980 7.105825 6.849908 26 C 7.172744 7.728030 8.082142 8.395420 8.157426 27 C 8.381256 8.833839 9.055056 9.369131 9.222064 28 C 8.656478 9.010127 9.005424 9.230142 9.168021 29 C 7.798032 8.124720 7.972124 8.083586 8.035580 30 C 6.483529 6.908638 6.851709 6.937822 6.793238 31 C 10.024062 10.306633 10.218861 10.447934 10.453128 32 H 5.582337 6.220295 6.902679 6.486650 5.656849 33 H 5.540240 6.146010 6.023063 4.903301 3.887668 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368155 3.693212 2.727978 37 H 5.536814 6.330122 7.157631 7.569124 7.140506 38 H 7.225930 7.856015 8.393626 8.769945 8.468449 39 H 9.246962 9.701331 9.994785 10.366123 10.219164 40 H 8.292954 8.531394 8.197588 8.227300 8.255078 41 H 5.928135 6.327340 6.119274 6.070601 5.927828 42 H 4.310609 5.248959 5.263816 4.244437 2.945131 43 H 4.673815 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127005 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333523 9.053361 9.471160 10.902314 33 H 5.002879 6.454096 8.788197 8.598620 9.772769 34 H 2.964923 3.067701 4.270521 4.687962 6.036504 35 H 4.858431 5.260361 6.671377 6.278331 6.992204 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406432 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479122 6.199313 7.343155 43 H 3.081660 4.108574 6.086776 6.124489 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381154 33 H 11.050500 12.173460 12.159535 11.018944 9.769878 34 H 6.968409 8.247936 8.695386 7.980254 6.649372 35 H 8.122275 8.979055 8.848434 7.833100 6.839037 36 H 6.261115 7.325514 7.309319 6.224358 4.934107 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601370 9.716040 9.741267 8.657732 7.390706 43 H 8.486338 9.700916 9.954382 9.052010 7.739477 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092847 5.545545 6.112540 0.000000 35 H 9.976241 7.940898 7.014243 4.185934 0.000000 36 H 8.628586 6.877396 4.862718 3.975740 5.102268 37 H 6.624867 9.745704 9.765944 4.961055 7.463629 38 H 4.587226 11.773288 11.260080 6.861058 8.498180 39 H 2.673160 14.057185 13.151615 9.032919 9.902244 40 H 2.673733 13.235331 11.204419 8.595527 7.992988 41 H 4.601418 10.754050 8.888952 6.245452 6.144809 42 H 11.049359 5.193823 2.567973 4.796048 6.230223 43 H 11.315227 4.804199 3.524019 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252482 0.000000 39 H 8.324506 4.699808 2.461204 0.000000 40 H 6.547599 6.332082 4.958371 4.300149 0.000000 41 H 4.131956 4.784579 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828684 10.682524 8.926441 43 H 3.233016 6.967308 8.513363 10.567595 9.494032 41 42 43 41 H 0.000000 42 H 6.576260 0.000000 43 H 7.116809 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967260407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 793. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3322 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3218 972. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000577 -0.000000236 -0.000000711 2 9 -0.000000441 0.000000161 0.000000420 3 9 -0.000000847 0.000001436 0.000000542 4 8 0.000000286 0.000000859 -0.000000707 5 1 0.000000292 0.000001238 -0.000000862 6 7 -0.000000561 0.000002677 -0.000000259 7 7 -0.000000041 0.000001920 -0.000000746 8 7 -0.000000221 0.000001992 -0.000000390 9 7 0.000000159 -0.000000585 -0.000000020 10 7 0.000000339 -0.000003450 0.000000785 11 6 -0.000000170 0.000002528 -0.000000702 12 6 -0.000000520 0.000002424 -0.000000279 13 6 -0.000000136 0.000001427 -0.000000321 14 6 0.000000031 0.000001116 -0.000000417 15 6 -0.000000330 0.000000615 0.000000043 16 6 -0.000000198 0.000000484 0.000000086 17 6 -0.000000420 0.000000396 0.000000452 18 6 -0.000000777 0.000000382 0.000000924 19 6 -0.000000782 0.000000707 0.000000931 20 6 -0.000000718 0.000001042 0.000000420 21 6 -0.000000117 0.000000411 0.000000066 22 6 0.000000304 -0.000000138 -0.000000231 23 6 0.000000719 -0.000000896 -0.000000555 24 6 0.000000426 -0.000001016 -0.000000150 25 6 0.000000425 -0.000001516 0.000000037 26 6 0.000000755 -0.000001986 -0.000000224 27 6 0.000000713 -0.000002514 0.000000032 28 6 0.000000387 -0.000002585 0.000000362 29 6 0.000000081 -0.000002016 0.000000623 30 6 0.000000080 -0.000001632 0.000000401 31 6 0.000000337 -0.000002951 0.000000810 32 1 -0.000000092 0.000002656 -0.000000834 33 1 -0.000000748 0.000002447 0.000000049 34 1 0.000000081 0.000000378 -0.000000250 35 1 -0.000000961 0.000000140 0.000001225 36 1 -0.000000230 0.000000480 0.000000094 37 1 0.000000912 -0.000001243 -0.000000768 38 1 0.000000972 -0.000002015 -0.000000490 39 1 0.000000932 -0.000002878 -0.000000115 40 1 -0.000000178 -0.000002046 0.000000963 41 1 -0.000000138 -0.000001175 0.000000585 42 1 -0.000000330 0.000001487 -0.000000110 43 1 0.000000146 0.000001473 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000035 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 125 DE= -1.86D-11 DEPred=-1.69D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.20484647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 0.00000 -0.00001 -0.00001 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00001 0.00001 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 0.00000 0.00000 0.00001 0.00001 2.03495 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 1.94498 0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 -0.00000 0.00000 -0.00001 -0.00001 2.10608 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 -0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 -0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13377 -0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07659 A44 2.18329 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2.10013 A63 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08753 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 0.00000 0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 -0.00000 0.00000 -0.00000 -0.00000 0.00971 D2 3.13910 -0.00000 0.00000 0.00000 0.00000 3.13911 D3 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 -0.00000 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-2.56168 D41 2.45405 0.00000 0.00000 0.00000 0.00000 2.45405 D42 -0.06516 -0.00000 0.00000 -0.00001 -0.00001 -0.06517 D43 0.07369 0.00000 0.00000 -0.00000 -0.00000 0.07369 D44 2.66504 0.00000 0.00000 0.00001 0.00001 2.66505 D45 -2.39172 0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19962 0.00000 0.00000 0.00001 0.00001 0.19963 D47 -2.88224 -0.00000 0.00000 -0.00002 -0.00002 -2.88226 D48 0.27401 0.00000 0.00000 -0.00002 -0.00002 0.27399 D49 -0.29369 -0.00000 0.00000 -0.00001 -0.00001 -0.29369 D50 2.86256 0.00000 0.00000 -0.00001 -0.00001 2.86256 D51 2.28231 -0.00000 0.00000 -0.00002 -0.00002 2.28229 D52 -0.84463 -0.00000 0.00000 -0.00002 -0.00002 -0.84465 D53 0.08565 0.00000 0.00000 0.00002 0.00002 0.08567 D54 3.07840 0.00000 0.00000 0.00002 0.00002 3.07842 D55 -2.46149 -0.00000 0.00000 0.00000 0.00000 -2.46149 D56 0.53125 0.00000 0.00000 0.00001 0.00001 0.53126 D57 1.25642 0.00000 0.00000 0.00002 0.00002 1.25644 D58 -2.03402 0.00000 0.00000 0.00002 0.00002 -2.03400 D59 -0.19847 0.00000 0.00000 0.00001 0.00001 -0.19847 D60 -2.55351 0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 0.00000 0.00000 -0.00000 -0.00000 2.32443 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 0.00000 0.00000 0.00000 0.00000 -2.82712 D68 0.52388 0.00000 0.00000 0.00001 0.00001 0.52388 D69 0.51188 0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00001 -0.00001 -0.27673 D72 2.63959 -0.00000 0.00000 -0.00001 -0.00001 2.63959 D73 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 D74 -0.25465 -0.00000 0.00000 0.00000 0.00000 -0.25465 D75 -0.13189 0.00000 0.00000 -0.00000 -0.00000 -0.13189 D76 2.99684 0.00000 0.00000 0.00000 0.00000 2.99684 D77 1.18585 0.00000 0.00000 -0.00001 -0.00001 1.18584 D78 -1.96862 0.00000 0.00000 -0.00000 -0.00000 -1.96862 D79 -2.74629 0.00000 0.00000 -0.00001 -0.00001 -2.74631 D80 0.38243 0.00000 0.00000 -0.00001 -0.00001 0.38242 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00760 D85 -3.01286 0.00000 0.00000 0.00007 0.00007 -3.01279 D86 0.12956 0.00000 0.00000 0.00007 0.00007 0.12963 D87 0.13708 0.00000 0.00000 0.00007 0.00007 0.13715 D88 -3.00369 0.00000 0.00000 0.00007 0.00007 -3.00362 D89 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13345 D90 0.01755 0.00000 0.00000 0.00001 0.00001 0.01756 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12486 0.00000 0.00000 0.00001 0.00001 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.733509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602470 5.320584 7.275778 2 9 0 -1.119150 7.952090 3.828825 3 9 0 3.884878 9.618820 3.853080 4 8 0 3.103380 5.632186 4.900489 5 1 0 3.261704 5.388475 3.966741 6 7 0 5.284381 7.423967 0.958188 7 7 0 4.383096 6.024187 2.473708 8 7 0 4.961326 7.076797 3.091390 9 7 0 2.044163 7.546154 8.476809 10 7 0 -0.357455 9.391266 15.466270 11 6 0 4.599623 6.279295 1.195775 12 6 0 5.489931 7.900219 2.173453 13 6 0 4.931850 7.178719 4.542059 14 6 0 3.527092 6.935591 5.058853 15 6 0 2.413306 8.014040 4.917155 16 6 0 1.054582 7.524867 4.576896 17 6 0 0.110760 8.382483 4.145551 18 6 0 0.345765 9.813732 4.261839 19 6 0 1.634915 10.188182 4.203279 20 6 0 2.660092 9.353695 4.354616 21 6 0 3.056720 7.588218 6.290875 22 6 0 2.273422 6.928333 7.355947 23 6 0 0.972414 5.537708 8.855426 24 6 0 1.307092 6.770669 9.344710 25 6 0 0.949168 7.317499 10.667124 26 6 0 0.335809 6.520303 11.642498 27 6 0 -0.003938 7.049125 12.877430 28 6 0 0.273111 8.393230 13.154174 29 6 0 0.890675 9.198554 12.191404 30 6 0 1.224809 8.659442 10.958078 31 6 0 -0.076181 8.946297 14.435015 32 1 0 4.250961 5.616850 0.416930 33 1 0 5.997870 8.817135 2.434960 34 1 0 0.823170 6.473148 4.691283 35 1 0 -0.477138 10.450472 4.581058 36 1 0 3.682839 8.380601 6.688900 37 1 0 0.394868 4.755532 9.325767 38 1 0 0.127551 5.474610 11.443604 39 1 0 -0.477739 6.429070 13.629961 40 1 0 1.103505 10.238317 12.413167 41 1 0 1.702912 9.273243 10.204061 42 1 0 5.311367 8.158839 4.820297 43 1 0 5.575023 6.403454 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119914 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826981 4.935604 4.195362 0.000000 5 H 3.702350 5.077699 4.277509 0.977930 0.000000 6 N 7.608720 7.037377 3.893120 4.848606 4.157624 7 N 5.593461 5.985638 3.882303 2.771390 1.972510 8 N 5.645821 6.187256 2.863702 2.968451 2.550565 9 N 2.567242 5.636940 5.391016 4.192288 5.145746 10 N 9.353926 11.750810 12.365895 11.736430 12.702749 11 C 6.846056 6.514259 4.327188 4.047518 3.203411 12 C 6.913796 6.813435 2.889797 4.275082 3.806538 13 C 4.691552 6.141776 2.743162 2.421475 2.515025 14 C 3.350697 4.912617 2.963380 1.379665 1.912252 15 C 3.670866 3.696829 2.423448 2.479861 2.918330 16 C 3.527464 2.338214 3.594319 2.807940 3.131748 17 C 4.625877 1.340982 3.982215 4.133986 4.350230 18 C 5.554413 2.408150 3.567968 5.049519 5.307794 19 C 5.756284 3.567239 2.347157 4.837313 5.073418 20 C 5.090946 4.064926 1.349789 3.787363 4.029312 21 C 2.868281 4.861274 3.279030 2.400294 3.206631 22 C 1.743978 4.999821 4.701658 2.897948 3.851569 23 C 1.714468 5.955720 7.082470 4.493491 5.400218 24 C 2.543713 6.140634 6.701862 4.926854 5.886724 25 C 3.989449 7.172376 7.768248 6.382396 7.346025 26 C 4.702340 8.075915 9.103392 7.341859 8.292114 27 C 6.078397 9.161675 10.157023 8.677253 9.634446 28 C 6.764901 9.439022 10.052725 9.151890 10.117765 29 C 6.301483 8.690558 8.869585 8.412639 9.369289 30 C 4.984971 7.537953 7.647050 7.027638 7.982917 31 C 8.198680 10.703621 11.318995 10.583011 11.549214 32 H 7.358401 6.777350 5.287429 4.628118 3.692145 33 H 7.414778 7.303639 2.668052 4.959920 4.646361 34 H 2.935187 2.589153 4.468992 2.439333 2.765488 35 H 6.156463 2.686995 4.499865 6.011492 6.322984 36 H 3.746473 5.605600 3.100949 3.329861 4.066980 37 H 2.445413 6.536559 8.110614 5.261905 6.110526 38 H 4.423786 8.104137 9.429106 7.189766 8.107639 39 H 6.777290 9.939480 11.171139 9.469061 10.413650 40 H 7.129224 9.157399 9.021912 9.036386 9.976016 41 H 4.920208 7.095992 6.724237 6.583804 7.511685 42 H 5.276457 6.509787 2.258745 3.356429 3.550295 43 H 4.720337 6.964696 3.799641 2.590053 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188015 6.619986 6.142708 0.000000 10 N 15.690284 14.234350 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819768 15.424138 12 C 1.321338 2.198802 1.341661 7.192424 14.598429 13 C 3.609509 2.431492 1.454543 4.894487 12.337362 14 C 4.487987 2.871650 2.438826 3.775485 11.376923 15 C 4.925918 3.716183 3.271734 3.609200 10.993530 16 C 5.567443 4.213602 4.203586 4.023561 11.138032 17 C 6.151779 5.158436 5.132646 4.816356 11.375216 18 C 6.404296 5.818771 5.492191 5.078625 11.234423 19 C 5.611604 5.280413 4.688499 5.040918 11.465582 20 C 4.706003 4.194303 3.475008 4.543022 11.514159 21 C 5.781608 4.333154 3.758427 2.409429 9.954670 22 C 7.088219 5.394855 5.043145 1.300228 8.874959 23 C 9.193334 7.252291 7.176650 2.307781 7.766706 24 C 9.304804 7.565032 7.249217 1.377644 6.863799 25 C 10.633383 8.977560 8.575959 2.459426 5.388838 26 C 11.809295 10.034609 9.737892 3.740646 4.831591 27 C 13.045120 11.337283 10.973658 4.879264 3.508945 28 C 13.220982 11.686603 11.179086 5.072663 2.596051 29 C 12.191758 10.803112 10.192267 4.226012 3.509944 30 C 10.862979 9.428886 8.851615 2.840326 4.833520 31 C 14.583483 13.095677 12.551866 6.477383 1.157842 32 H 2.150951 2.100885 3.128706 8.576352 16.185374 33 H 2.151938 3.226384 2.129343 7.331517 14.509819 34 H 5.894273 4.218089 4.477541 4.119754 11.225401 35 H 7.448490 6.903245 6.570972 5.474386 10.937280 36 H 6.026703 4.879641 4.034416 2.564796 9.715330 37 H 10.052077 8.029082 8.068969 3.350892 7.730576 38 H 11.846385 9.943376 9.782221 4.094700 5.635359 39 H 13.955847 12.175945 11.877055 5.844899 3.487277 40 H 12.514664 11.283060 10.572299 4.860812 3.489031 41 H 10.086273 8.803301 8.125990 2.466311 5.652423 42 H 3.931495 3.305285 2.069411 4.941668 12.123991 43 H 4.147422 2.789967 2.085687 5.107587 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091865 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620604 1.516421 0.000000 15 C 4.651665 4.123890 2.679836 1.556807 0.000000 16 C 5.054775 5.058631 3.892844 2.587051 1.483643 17 C 5.768403 5.749541 4.984894 3.820856 2.456184 18 C 6.323631 5.872421 5.296602 4.363458 2.818343 19 C 5.754474 4.920987 4.476764 3.858975 2.417107 20 C 4.815807 3.857208 3.150641 2.663619 1.473781 21 C 5.482141 4.792809 2.596567 1.471411 1.575567 22 C 6.616660 6.176466 3.879162 2.616941 2.673207 23 C 8.507458 8.404651 6.080722 4.784811 4.870151 24 C 8.802690 8.378481 6.030824 4.829510 4.730003 25 C 10.203438 9.648861 7.307355 6.184193 5.974196 26 C 11.285930 10.868852 8.483710 7.328106 7.195658 27 C 12.579606 12.061595 9.687993 8.579697 8.374970 28 C 12.891499 12.166943 9.866479 8.845752 8.518962 29 C 11.965878 11.099467 8.883880 7.933788 7.525702 30 C 10.599860 9.794759 7.556454 6.563004 6.190463 31 C 14.291730 13.506361 11.228325 10.243971 9.882122 32 H 1.080276 3.135951 4.463152 4.879601 5.419918 33 H 3.151398 1.080335 2.874138 4.065682 4.433436 34 H 5.149539 5.491325 4.171492 2.767698 2.225735 35 H 7.391371 6.921435 6.321632 5.349443 3.795238 36 H 5.952345 4.887291 2.759253 2.183888 2.210240 37 H 9.278933 9.327610 7.024237 5.724512 5.841903 38 H 11.210038 10.980637 8.580012 7.379457 7.366676 39 H 13.431717 13.001112 10.602622 9.474129 9.315754 40 H 12.398652 11.382406 9.272092 8.418296 7.928000 41 H 9.924912 8.984284 6.846264 5.938469 5.481024 42 H 4.144446 2.665437 1.087237 2.176438 2.903292 43 H 3.897859 3.170910 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636340 3.729872 4.052058 3.624831 2.650155 22 C 3.092660 4.135009 4.649182 4.579696 3.878129 23 C 4.718195 5.569390 6.306989 6.611224 6.137369 24 C 4.833696 5.573186 6.001663 6.182327 5.779591 25 C 6.094668 6.660933 6.900938 7.105797 6.849899 26 C 7.172762 7.728038 8.082134 8.395415 8.157428 27 C 8.381268 8.833839 9.055040 9.369120 9.222064 28 C 8.656468 9.010092 9.005372 9.230107 9.168009 29 C 7.798001 8.124653 7.972037 8.083527 8.035556 30 C 6.483496 6.908570 6.851622 6.937762 6.793213 31 C 10.024051 10.306595 10.218806 10.447897 10.453115 32 H 5.582354 6.220337 6.902731 6.486694 5.656876 33 H 5.540212 6.145983 6.023038 4.903275 3.887640 34 H 1.082934 2.109718 3.401740 3.833868 3.432954 35 H 3.302325 2.193598 1.088351 2.161545 3.331127 36 H 3.478588 4.385017 4.368129 3.693190 2.727968 37 H 5.536805 6.330097 7.157595 7.569100 7.140497 38 H 7.225968 7.856054 8.393649 8.769960 8.468460 39 H 9.246986 9.701349 9.994788 10.366125 10.219170 40 H 8.292909 8.531303 8.197474 8.227221 8.255044 41 H 5.928080 6.327238 6.119148 6.070512 5.927788 42 H 4.310613 5.248963 5.263816 4.244437 2.945132 43 H 4.673819 5.869450 6.282770 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507171 1.401102 27 C 7.282922 5.973921 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207904 4.267767 2.792789 29 C 6.488543 5.517929 4.953507 3.764531 2.421822 30 C 5.127008 4.131789 3.772277 2.485396 1.400516 31 C 8.830995 7.726967 6.621922 5.705963 4.230996 32 H 6.309970 7.333526 9.053360 9.471162 10.902317 33 H 5.002868 6.454084 8.788187 8.598609 9.772759 34 H 2.964931 3.067712 4.270527 4.687972 6.036512 35 H 4.858408 5.260328 6.671332 6.278281 6.992144 36 H 1.085505 2.130842 4.485786 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292693 4.840146 2.723315 2.734308 2.161993 39 H 8.227892 6.868872 5.068891 4.654641 3.406431 40 H 6.951297 6.156311 5.896646 4.634809 3.406415 41 H 4.470473 3.733073 4.038151 2.675450 2.146507 42 H 2.751662 4.144005 6.479128 6.199318 7.343161 43 H 3.081661 4.108574 6.086780 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438208 2.456060 3.723433 32 H 11.923004 13.244608 13.629708 12.757679 11.381158 33 H 11.050481 12.173444 12.159528 11.018945 9.769879 34 H 6.968438 8.247961 8.695389 7.980239 6.649354 35 H 8.122256 8.979024 8.848358 7.832981 6.838918 36 H 6.261106 7.325507 7.309320 6.224370 4.934120 37 H 2.912928 4.246637 5.282459 5.310193 4.312048 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601361 9.716034 9.741276 8.657757 7.390732 43 H 8.486318 9.700901 9.954389 9.052038 7.739506 31 32 33 34 35 31 C 0.000000 32 H 15.043805 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092850 5.545547 6.112511 0.000000 35 H 9.976161 7.940955 7.014218 4.185935 0.000000 36 H 8.628588 6.877404 4.862710 3.975745 5.102232 37 H 6.624864 9.745701 9.765935 4.961057 7.463578 38 H 4.587228 11.773286 11.260053 6.861108 8.498200 39 H 2.673161 14.057186 13.151594 9.032955 9.902238 40 H 2.673733 13.235336 11.204427 8.595497 7.992833 41 H 4.601418 10.754054 8.888961 6.245414 6.144644 42 H 11.049370 5.193824 2.567971 4.796052 6.230218 43 H 11.315236 4.804192 3.524032 4.760388 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559222 0.000000 38 H 6.609997 2.252502 0.000000 39 H 8.324494 4.699815 2.461204 0.000000 40 H 6.547617 6.332072 4.958371 4.300149 0.000000 41 H 4.131982 4.784569 4.295095 4.957958 2.484111 42 H 2.488566 7.486904 8.828659 10.682510 8.926477 43 H 3.233022 6.967315 8.513321 10.567568 9.494075 41 42 43 41 H 0.000000 42 H 6.576302 0.000000 43 H 7.116860 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974224853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000056 0.000041 -0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000647 -0.000000311 -0.000000588 2 9 -0.000000089 0.000000365 0.000000510 3 9 -0.000000499 0.000001479 0.000000287 4 8 0.000000427 0.000001193 -0.000000807 5 1 0.000000281 0.000001299 -0.000000649 6 7 -0.000000415 0.000002909 -0.000000251 7 7 0.000000014 0.000001939 -0.000000775 8 7 -0.000000049 0.000002132 -0.000000293 9 7 0.000000196 -0.000000437 0.000000016 10 7 0.000000314 -0.000003340 0.000001013 11 6 -0.000000144 0.000002667 -0.000000679 12 6 -0.000000589 0.000002222 -0.000000718 13 6 -0.000000037 0.000001680 -0.000000655 14 6 -0.000000476 -0.000000403 0.000000050 15 6 0.000000086 0.000001700 0.000000578 16 6 -0.000000078 0.000000432 0.000000035 17 6 -0.000000801 -0.000000183 0.000000388 18 6 -0.000000768 0.000001043 0.000000800 19 6 -0.000000893 0.000000610 0.000000984 20 6 -0.000001205 0.000000621 0.000000715 21 6 0.000000107 0.000000631 -0.000000920 22 6 -0.000000034 -0.000000088 -0.000000133 23 6 0.000000616 -0.000001070 -0.000000611 24 6 0.000000408 -0.000001019 -0.000000151 25 6 0.000000395 -0.000001654 -0.000000079 26 6 0.000000672 -0.000002103 -0.000000100 27 6 0.000000594 -0.000002750 -0.000000017 28 6 0.000000356 -0.000002289 0.000000661 29 6 0.000000204 -0.000002005 0.000000424 30 6 0.000000131 -0.000001348 0.000000543 31 6 0.000000410 -0.000003253 0.000000365 32 1 -0.000000182 0.000002589 -0.000000740 33 1 -0.000000667 0.000002307 0.000000134 34 1 0.000000020 0.000000417 -0.000000223 35 1 -0.000001015 -0.000000088 0.000001076 36 1 -0.000000194 0.000000303 0.000000305 37 1 0.000001010 -0.000001167 -0.000000723 38 1 0.000000973 -0.000001911 -0.000000501 39 1 0.000000927 -0.000002809 -0.000000125 40 1 -0.000000147 -0.000002099 0.000001006 41 1 -0.000000106 -0.000001262 0.000000618 42 1 -0.000000418 0.000001486 -0.000000084 43 1 0.000000025 0.000001567 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000109 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 126 DE= 3.87D-11 DEPred=-2.73D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.39401032D-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: 0.40628 0.59372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 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0.01755 D91 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D92 -3.12486 0.00000 -0.00000 0.00000 -0.00000 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13498 D94 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.131695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320582 7.275785 2 9 0 -1.119150 7.952062 3.828805 3 9 0 3.884869 9.618820 3.853076 4 8 0 3.103383 5.632187 4.900493 5 1 0 3.261704 5.388479 3.966743 6 7 0 5.284391 7.423975 0.958192 7 7 0 4.383088 6.024202 2.473708 8 7 0 4.961326 7.076806 3.091393 9 7 0 2.044158 7.546158 8.476810 10 7 0 -0.357441 9.391263 15.466279 11 6 0 4.599621 6.279309 1.195776 12 6 0 5.489942 7.900223 2.173458 13 6 0 4.931847 7.178728 4.542062 14 6 0 3.527089 6.935593 5.058856 15 6 0 2.413300 8.014041 4.917157 16 6 0 1.054579 7.524858 4.576897 17 6 0 0.110756 8.382464 4.145534 18 6 0 0.345752 9.813717 4.261806 19 6 0 1.634900 10.188172 4.203254 20 6 0 2.660081 9.353693 4.354608 21 6 0 3.056715 7.588222 6.290875 22 6 0 2.273419 6.928336 7.355949 23 6 0 0.972424 5.537705 8.855433 24 6 0 1.307092 6.770670 9.344714 25 6 0 0.949169 7.317500 10.667128 26 6 0 0.335776 6.520314 11.642489 27 6 0 -0.003967 7.049135 12.877422 28 6 0 0.273118 8.393229 13.154181 29 6 0 0.890713 9.198544 12.191423 30 6 0 1.224844 8.659433 10.958096 31 6 0 -0.076170 8.946295 14.435023 32 1 0 4.250954 5.616867 0.416931 33 1 0 5.997891 8.817133 2.434967 34 1 0 0.823171 6.473141 4.691295 35 1 0 -0.477159 10.450455 4.581008 36 1 0 3.682834 8.380605 6.688901 37 1 0 0.394887 4.755525 9.325779 38 1 0 0.127488 5.474629 11.443584 39 1 0 -0.477794 6.429088 13.629943 40 1 0 1.103572 10.238299 12.413197 41 1 0 1.702972 9.273227 10.204088 42 1 0 5.311359 8.158850 4.820301 43 1 0 5.575022 6.403466 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826981 4.935597 4.195360 0.000000 5 H 3.702350 5.077683 4.277504 0.977930 0.000000 6 N 7.608726 7.037374 3.893117 4.848611 4.157630 7 N 5.593461 5.985612 3.882287 2.771390 1.972511 8 N 5.645822 6.187248 2.863696 2.968454 2.550569 9 N 2.567242 5.636951 5.391017 4.192289 5.145746 10 N 9.353926 11.750843 12.365900 11.736431 12.702749 11 C 6.846059 6.514238 4.327176 4.047520 3.203413 12 C 6.913802 6.813440 2.889801 4.275087 3.806544 13 C 4.691550 6.141770 2.743158 2.421475 2.515027 14 C 3.350696 4.912614 2.963380 1.379664 1.912251 15 C 3.670869 3.696830 2.423448 2.479863 2.918331 16 C 3.527467 2.338214 3.594319 2.807938 3.131742 17 C 4.625887 1.340982 3.982215 4.133981 4.350217 18 C 5.554430 2.408150 3.567968 5.049519 5.307784 19 C 5.756294 3.567238 2.347157 4.837311 5.073409 20 C 5.090951 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861277 3.279029 2.400294 3.206631 22 C 1.743978 4.999828 4.701659 2.897949 3.851569 23 C 1.714468 5.955735 7.082472 4.493492 5.400219 24 C 2.543713 6.140650 6.701864 4.926856 5.886725 25 C 3.989449 7.172396 7.768251 6.382398 7.346026 26 C 4.702340 8.075913 9.103393 7.341862 8.292116 27 C 6.078397 9.161680 10.157025 8.677256 9.634448 28 C 6.764902 9.439050 10.052730 9.151892 10.117766 29 C 6.301484 8.690607 8.869591 8.412638 9.369288 30 C 4.984973 7.538002 7.647056 7.027637 7.982917 31 C 8.198680 10.703652 11.318999 10.583012 11.549215 32 H 7.358402 6.777318 5.287413 4.628118 3.692146 33 H 7.414785 7.303657 2.668070 4.959927 4.646367 34 H 2.935184 2.589152 4.468994 2.439331 2.765486 35 H 6.156486 2.686993 4.499865 6.011494 6.322976 36 H 3.746471 5.605608 3.100952 3.329860 4.066979 37 H 2.445413 6.536580 8.110616 5.261905 6.110526 38 H 4.423785 8.104112 9.429106 7.189772 8.107643 39 H 6.777289 9.939472 11.171140 9.469065 10.413652 40 H 7.129225 9.157464 9.021920 9.036384 9.976015 41 H 4.920209 7.096061 6.724245 6.583802 7.511683 42 H 5.276453 6.509783 2.258741 3.356429 3.550296 43 H 4.720333 6.964690 3.799637 2.590053 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619983 6.142709 0.000000 10 N 15.690287 14.234346 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192429 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337358 14 C 4.487991 2.871646 2.438828 3.775485 11.376922 15 C 4.925926 3.716176 3.271736 3.609198 10.993532 16 C 5.567451 4.213590 4.203586 4.023561 11.138040 17 C 6.151777 5.158413 5.132639 4.816368 11.375243 18 C 6.404287 5.818745 5.492182 5.078647 11.234463 19 C 5.611595 5.280389 4.688490 5.040933 11.465610 20 C 4.706002 4.194287 3.475004 4.543027 11.514170 21 C 5.781611 4.333149 3.758427 2.409430 9.954671 22 C 7.088223 5.394853 5.043146 1.300228 8.874959 23 C 9.193339 7.252291 7.176651 2.307781 7.766707 24 C 9.304808 7.565030 7.249218 1.377644 6.863800 25 C 10.633387 8.977558 8.575960 2.459426 5.388839 26 C 11.809301 10.034610 9.737897 3.740648 4.831591 27 C 13.045125 11.337284 10.973662 4.879266 3.508945 28 C 13.220985 11.686600 11.179085 5.072663 2.596050 29 C 12.191759 10.803107 10.192262 4.226011 3.509945 30 C 10.862981 9.428880 8.851611 2.840323 4.833521 31 C 14.583486 13.095674 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576349 16.185372 33 H 2.151938 3.226384 2.129343 7.331525 14.509824 34 H 5.894288 4.218085 4.477546 4.119745 11.225399 35 H 7.448479 6.903218 6.570964 5.474418 10.937338 36 H 6.026703 4.879635 4.034414 2.564796 9.715329 37 H 10.052083 8.029082 8.068970 3.350892 7.730577 38 H 11.846394 9.943381 9.782231 4.094704 5.635358 39 H 13.955854 12.175947 11.877062 5.844901 3.487277 40 H 12.514664 11.283052 10.572290 4.860809 3.489032 41 H 10.086272 8.803292 8.125981 2.466306 5.652424 42 H 3.931495 3.305284 2.069411 4.941665 12.123984 43 H 4.147421 2.789973 2.085687 5.107586 12.423515 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620611 1.516421 0.000000 15 C 4.651663 4.123902 2.679836 1.556810 0.000000 16 C 5.054769 5.058642 3.892842 2.587049 1.483643 17 C 5.768384 5.749547 4.984890 3.820854 2.456185 18 C 6.323606 5.872423 5.296600 4.363461 2.818345 19 C 5.754451 4.920989 4.476762 3.858977 2.417107 20 C 4.815794 3.857214 3.150640 2.663621 1.473781 21 C 5.482139 4.792814 2.596566 1.471410 1.575565 22 C 6.616660 6.176471 3.879162 2.616941 2.673206 23 C 8.507460 8.404657 6.080720 4.784810 4.870152 24 C 8.802691 8.378486 6.030823 4.829510 4.730003 25 C 10.203438 9.648866 7.307354 6.184193 5.974196 26 C 11.285933 10.868861 8.483716 7.328108 7.195653 27 C 12.579607 12.061602 9.687997 8.579699 8.374966 28 C 12.891498 12.166946 9.866477 8.845752 8.518963 29 C 11.965876 11.099467 8.883870 7.933785 7.525707 30 C 10.599859 9.794760 7.556444 6.563002 6.190469 31 C 14.291729 13.506364 11.228322 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879598 5.419912 33 H 3.151397 1.080335 2.874138 4.065691 4.433455 34 H 5.149544 5.491340 4.171492 2.767695 2.225735 35 H 7.391343 6.921436 6.321634 5.349448 3.795242 36 H 5.952341 4.887293 2.759250 2.183887 2.210241 37 H 9.278936 9.327615 7.024234 5.724511 5.841906 38 H 11.210042 10.980649 8.580025 7.379462 7.366668 39 H 13.431720 13.001122 10.602630 9.474132 9.315747 40 H 12.398649 11.382403 9.272078 8.418292 7.928009 41 H 9.924909 8.984281 6.846247 5.938464 5.481036 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897863 3.170905 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052069 3.624839 2.650158 22 C 3.092659 4.135017 4.649198 4.579707 3.878133 23 C 4.718199 5.569405 6.307012 6.611239 6.137375 24 C 4.833698 5.573201 6.001687 6.182344 5.779597 25 C 6.094672 6.660951 6.900967 7.105817 6.849906 26 C 7.172753 7.728038 8.082146 8.395422 8.157429 27 C 8.381262 8.833844 9.055057 9.369132 9.222067 28 C 8.656474 9.010116 9.005408 9.230133 9.168019 29 C 7.798019 8.124694 7.972092 8.083565 8.035572 30 C 6.483514 6.908611 6.851676 6.937800 6.793229 31 C 10.024058 10.306621 10.218845 10.447924 10.453125 32 H 5.582343 6.220309 6.902696 6.486664 5.656858 33 H 5.540232 6.146002 6.023056 4.903293 3.887660 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385026 4.368148 3.693206 2.727975 37 H 5.536812 6.330115 7.157621 7.569118 7.140504 38 H 7.225948 7.856036 8.393643 8.769957 8.468456 39 H 9.246974 9.701344 9.994795 10.366130 10.219170 40 H 8.292934 8.531357 8.197544 8.227270 8.255066 41 H 5.928110 6.327297 6.119223 6.070565 5.927812 42 H 4.310611 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230997 32 H 6.309965 7.333524 9.053361 9.471161 10.902315 33 H 5.002876 6.454093 8.788194 8.598617 9.772767 34 H 2.964925 3.067704 4.270523 4.687965 6.036505 35 H 4.858424 5.260352 6.671365 6.278317 6.992186 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733071 4.038155 2.675450 2.146507 42 H 2.751658 4.144002 6.479124 6.199315 7.343157 43 H 3.081660 4.108574 6.086777 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629706 12.757676 11.381156 33 H 11.050493 12.173455 12.159534 11.018947 9.769881 34 H 6.968420 8.247946 8.695386 7.980245 6.649362 35 H 8.122277 8.979052 8.848411 7.833057 6.838993 36 H 6.261111 7.325511 7.309320 6.224364 4.934114 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601365 9.716036 9.741271 8.657743 7.390718 43 H 8.486328 9.700908 9.954384 9.052023 7.739490 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092847 5.545547 6.112532 0.000000 35 H 9.976217 7.940917 7.014236 4.185935 0.000000 36 H 8.628588 6.877399 4.862716 3.975742 5.102257 37 H 6.624865 9.745703 9.765941 4.961056 7.463615 38 H 4.587227 11.773287 11.260069 6.861079 8.498199 39 H 2.673161 14.057185 13.151607 9.032934 9.902254 40 H 2.673733 13.235333 11.204426 8.595511 7.992928 41 H 4.601418 10.754051 8.888960 6.245432 6.144743 42 H 11.049363 5.193823 2.567973 4.796049 6.230221 43 H 11.315230 4.804197 3.524023 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610006 2.252490 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547609 6.332077 4.958371 4.300149 0.000000 41 H 4.131969 4.784574 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828671 10.682517 8.926458 43 H 3.233017 6.967310 8.513342 10.567581 9.494051 41 42 43 41 H 0.000000 42 H 6.576280 0.000000 43 H 7.116833 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969103051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000030 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2138 1821. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000584 -0.000000275 -0.000000669 2 9 -0.000000333 0.000000210 0.000000449 3 9 -0.000000764 0.000001458 0.000000498 4 8 0.000000337 0.000001024 -0.000000756 5 1 0.000000292 0.000001215 -0.000000808 6 7 -0.000000526 0.000002794 -0.000000430 7 7 0.000000105 0.000002064 -0.000000757 8 7 -0.000000204 0.000001959 -0.000000398 9 7 0.000000178 -0.000000538 0.000000045 10 7 0.000000305 -0.000003392 0.000000901 11 6 -0.000000260 0.000002410 -0.000000602 12 6 -0.000000565 0.000002355 -0.000000159 13 6 -0.000000158 0.000001501 -0.000000439 14 6 -0.000000088 0.000000776 -0.000000328 15 6 -0.000000134 0.000000829 0.000000162 16 6 -0.000000199 0.000000525 0.000000049 17 6 -0.000000500 0.000000319 0.000000422 18 6 -0.000000801 0.000000477 0.000000927 19 6 -0.000000894 0.000000764 0.000000951 20 6 -0.000000811 0.000000868 0.000000499 21 6 -0.000000031 0.000000442 -0.000000263 22 6 0.000000206 -0.000000143 -0.000000213 23 6 0.000000690 -0.000000922 -0.000000611 24 6 0.000000425 -0.000001029 -0.000000132 25 6 0.000000437 -0.000001539 -0.000000015 26 6 0.000000750 -0.000002028 -0.000000135 27 6 0.000000756 -0.000002295 0.000000145 28 6 0.000000339 -0.000002474 0.000000569 29 6 -0.000000047 -0.000002130 0.000000762 30 6 0.000000046 -0.000001530 0.000000471 31 6 0.000000479 -0.000003215 0.000000266 32 1 -0.000000109 0.000002636 -0.000000842 33 1 -0.000000727 0.000002450 0.000000065 34 1 0.000000060 0.000000370 -0.000000247 35 1 -0.000000937 0.000000046 0.000001195 36 1 -0.000000222 0.000000443 0.000000174 37 1 0.000000923 -0.000001225 -0.000000752 38 1 0.000001018 -0.000002027 -0.000000490 39 1 0.000000995 -0.000002867 -0.000000156 40 1 -0.000000211 -0.000002089 0.000000921 41 1 -0.000000156 -0.000001180 0.000000551 42 1 -0.000000367 0.000001453 -0.000000105 43 1 0.000000117 0.000001509 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000071 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 127 DE= -2.23D-11 DEPred=-4.13D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.26749707D-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: 0.44164 0.55836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.514788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602474 5.320582 7.275783 2 9 0 -1.119145 7.952080 3.828804 3 9 0 3.884881 9.618819 3.853084 4 8 0 3.103377 5.632186 4.900491 5 1 0 3.261697 5.388478 3.966741 6 7 0 5.284386 7.423972 0.958192 7 7 0 4.383083 6.024198 2.473707 8 7 0 4.961324 7.076800 3.091393 9 7 0 2.044157 7.546157 8.476810 10 7 0 -0.357446 9.391262 15.466278 11 6 0 4.599614 6.279307 1.195775 12 6 0 5.489940 7.900218 2.173458 13 6 0 4.931848 7.178719 4.542062 14 6 0 3.527089 6.935590 5.058856 15 6 0 2.413304 8.014042 4.917158 16 6 0 1.054582 7.524866 4.576896 17 6 0 0.110762 8.382477 4.145535 18 6 0 0.345764 9.813728 4.261810 19 6 0 1.634914 10.188178 4.203259 20 6 0 2.660091 9.353695 4.354613 21 6 0 3.056717 7.588219 6.290876 22 6 0 2.273418 6.928335 7.355949 23 6 0 0.972419 5.537706 8.855431 24 6 0 1.307090 6.770670 9.344713 25 6 0 0.949167 7.317500 10.667127 26 6 0 0.335804 6.520304 11.642500 27 6 0 -0.003940 7.049125 12.877433 28 6 0 0.273114 8.393228 13.154179 29 6 0 0.890680 9.198552 12.191411 30 6 0 1.224813 8.659442 10.958084 31 6 0 -0.076175 8.946294 14.435022 32 1 0 4.250945 5.616868 0.416929 33 1 0 5.997891 8.817126 2.434968 34 1 0 0.823169 6.473149 4.691292 35 1 0 -0.477144 10.450469 4.581012 36 1 0 3.682838 8.380599 6.688903 37 1 0 0.394878 4.755527 9.325776 38 1 0 0.127543 5.474612 11.443604 39 1 0 -0.477743 6.429071 13.629963 40 1 0 1.103515 10.238314 12.413175 41 1 0 1.702918 9.273242 10.204067 42 1 0 5.311365 8.158838 4.820303 43 1 0 5.575019 6.403453 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826981 4.935597 4.195360 0.000000 5 H 3.702349 5.077682 4.277506 0.977930 0.000000 6 N 7.608724 7.037365 3.893118 4.848610 4.157629 7 N 5.593460 5.985610 3.882291 2.771390 1.972511 8 N 5.645821 6.187244 2.863697 2.968453 2.550568 9 N 2.567242 5.636951 5.391014 4.192289 5.145746 10 N 9.353925 11.750840 12.365896 11.736430 12.702748 11 C 6.846058 6.514232 4.327179 4.047520 3.203413 12 C 6.913800 6.813432 2.889800 4.275086 3.806542 13 C 4.691549 6.141770 2.743157 2.421475 2.515027 14 C 3.350696 4.912614 2.963379 1.379664 1.912251 15 C 3.670870 3.696830 2.423448 2.479863 2.918330 16 C 3.527470 2.338214 3.594320 2.807938 3.131741 17 C 4.625890 1.340982 3.982216 4.133981 4.350216 18 C 5.554432 2.408150 3.567968 5.049518 5.307783 19 C 5.756296 3.567239 2.347157 4.837311 5.073410 20 C 5.090951 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861277 3.279027 2.400294 3.206630 22 C 1.743978 4.999829 4.701657 2.897949 3.851569 23 C 1.714468 5.955739 7.082471 4.493491 5.400218 24 C 2.543713 6.140652 6.701861 4.926855 5.886724 25 C 3.989449 7.172397 7.768247 6.382397 7.346025 26 C 4.702340 8.075934 9.103391 7.341859 8.292114 27 C 6.078396 9.161698 10.157023 8.677254 9.634446 28 C 6.764901 9.439048 10.052726 9.151891 10.117765 29 C 6.301483 8.690586 8.869586 8.412639 9.369289 30 C 4.984972 7.537979 7.647051 7.027639 7.982917 31 C 8.198679 10.703650 11.318995 10.583012 11.549214 32 H 7.358401 6.777312 5.287417 4.628118 3.692146 33 H 7.414783 7.303649 2.668066 4.959926 4.646366 34 H 2.935187 2.589152 4.468994 2.439330 2.765485 35 H 6.156488 2.686993 4.499865 6.011493 6.322975 36 H 3.746471 5.605608 3.100947 3.329860 4.066979 37 H 2.445413 6.536583 8.110615 5.261905 6.110526 38 H 4.423785 8.104151 9.429105 7.189767 8.107640 39 H 6.777289 9.939501 11.171138 9.469061 10.413650 40 H 7.129224 9.157430 9.021913 9.036386 9.976016 41 H 4.920208 7.096020 6.724237 6.583805 7.511685 42 H 5.276453 6.509784 2.258741 3.356429 3.550296 43 H 4.720332 6.964689 3.799637 2.590052 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619983 6.142709 0.000000 10 N 15.690285 14.234347 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894488 12.337361 14 C 4.487990 2.871647 2.438828 3.775485 11.376923 15 C 4.925922 3.716176 3.271735 3.609198 10.993531 16 C 5.567445 4.213589 4.203584 4.023561 11.138038 17 C 6.151769 5.158411 5.132636 4.816367 11.375240 18 C 6.404280 5.818745 5.492180 5.078646 11.234460 19 C 5.611590 5.280389 4.688489 5.040932 11.465607 20 C 4.705999 4.194288 3.475003 4.543025 11.514167 21 C 5.781609 4.333150 3.758427 2.409430 9.954671 22 C 7.088221 5.394853 5.043146 1.300228 8.874958 23 C 9.193337 7.252290 7.176651 2.307781 7.766706 24 C 9.304806 7.565030 7.249217 1.377644 6.863799 25 C 10.633385 8.977557 8.575960 2.459426 5.388838 26 C 11.809298 10.034608 9.737893 3.740647 4.831591 27 C 13.045122 11.337282 10.973659 4.879265 3.508944 28 C 13.220983 11.686600 11.179086 5.072663 2.596050 29 C 12.191759 10.803109 10.192267 4.226012 3.509944 30 C 10.862981 9.428882 8.851615 2.840325 4.833520 31 C 14.583484 13.095674 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226384 2.129343 7.331523 14.509823 34 H 5.894282 4.218084 4.477544 4.119745 11.225397 35 H 7.448472 6.903218 6.570962 5.474416 10.937333 36 H 6.026702 4.879636 4.034414 2.564796 9.715330 37 H 10.052081 8.029081 8.068969 3.350892 7.730575 38 H 11.846388 9.943376 9.782223 4.094701 5.635358 39 H 13.955850 12.175943 11.877056 5.844899 3.487277 40 H 12.514665 11.283056 10.572298 4.860812 3.489031 41 H 10.086274 8.803297 8.125989 2.466310 5.652423 42 H 3.931495 3.305284 2.069411 4.941667 12.123988 43 H 4.147422 2.789971 2.085687 5.107589 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620609 1.516421 0.000000 15 C 4.651661 4.123898 2.679837 1.556809 0.000000 16 C 5.054766 5.058636 3.892842 2.587049 1.483643 17 C 5.768379 5.749540 4.984890 3.820854 2.456185 18 C 6.323602 5.872417 5.296600 4.363461 2.818345 19 C 5.754449 4.920984 4.476762 3.858977 2.417107 20 C 4.815794 3.857211 3.150640 2.663620 1.473781 21 C 5.482138 4.792812 2.596566 1.471410 1.575566 22 C 6.616659 6.176470 3.879163 2.616941 2.673206 23 C 8.507459 8.404655 6.080720 4.784810 4.870153 24 C 8.802690 8.378484 6.030823 4.829510 4.730003 25 C 10.203437 9.648864 7.307355 6.184193 5.974196 26 C 11.285930 10.868856 8.483711 7.328106 7.195657 27 C 12.579605 12.061598 9.687993 8.579697 8.374969 28 C 12.891497 12.166945 9.866478 8.845752 8.518962 29 C 11.965876 11.099470 8.883879 7.933788 7.525703 30 C 10.599858 9.794762 7.556453 6.563005 6.190463 31 C 14.291728 13.506363 11.228324 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879598 5.419910 33 H 3.151397 1.080335 2.874138 4.065689 4.433450 34 H 5.149540 5.491335 4.171491 2.767696 2.225735 35 H 7.391339 6.921429 6.321634 5.349448 3.795241 36 H 5.952341 4.887292 2.759251 2.183887 2.210240 37 H 9.278934 9.327614 7.024235 5.724511 5.841907 38 H 11.210038 10.980640 8.580012 7.379457 7.366676 39 H 13.431717 13.001116 10.602622 9.474129 9.315753 40 H 12.398650 11.382408 9.272091 8.418296 7.928001 41 H 9.924909 8.984287 6.846263 5.938469 5.481025 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897862 3.170907 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052069 3.624839 2.650157 22 C 3.092660 4.135017 4.649198 4.579707 3.878132 23 C 4.718201 5.569407 6.307013 6.611240 6.137375 24 C 4.833699 5.573202 6.001687 6.182344 5.779596 25 C 6.094672 6.660951 6.900967 7.105817 6.849904 26 C 7.172764 7.728054 8.082161 8.395432 8.157433 27 C 8.381271 8.833857 9.055069 9.369140 9.222070 28 C 8.656473 9.010114 9.005406 9.230130 9.168016 29 C 7.798007 8.124677 7.972073 8.083552 8.035564 30 C 6.483502 6.908592 6.851656 6.937786 6.793220 31 C 10.024056 10.306618 10.218841 10.447921 10.453123 32 H 5.582340 6.220305 6.902693 6.486662 5.656858 33 H 5.540226 6.145994 6.023048 4.903285 3.887653 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385026 4.368147 3.693205 2.727973 37 H 5.536813 6.330117 7.157622 7.569118 7.140504 38 H 7.225968 7.856066 8.393671 8.769975 8.468464 39 H 9.246989 9.701367 9.994817 10.366144 10.219176 40 H 8.292916 8.531329 8.197513 8.227248 8.255053 41 H 5.928086 6.327262 6.119184 6.070538 5.927796 42 H 4.310612 5.248962 5.263817 4.244439 2.945132 43 H 4.673816 5.869446 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953507 3.764531 2.421822 30 C 5.127009 4.131789 3.772278 2.485396 1.400516 31 C 8.830996 7.726967 6.621922 5.705962 4.230996 32 H 6.309965 7.333523 9.053360 9.471160 10.902314 33 H 5.002874 6.454091 8.788192 8.598615 9.772765 34 H 2.964926 3.067704 4.270525 4.687966 6.036506 35 H 4.858424 5.260351 6.671367 6.278317 6.992186 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292694 4.840146 2.723313 2.734308 2.161993 39 H 8.227893 6.868872 5.068891 4.654642 3.406431 40 H 6.951298 6.156311 5.896647 4.634809 3.406415 41 H 4.470474 3.733073 4.038152 2.675450 2.146507 42 H 2.751660 4.144003 6.479125 6.199316 7.343159 43 H 3.081661 4.108575 6.086777 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244605 13.629705 12.757674 11.381154 33 H 11.050487 12.173450 12.159533 11.018950 9.769884 34 H 6.968431 8.247954 8.695385 7.980235 6.649351 35 H 8.122296 8.979068 8.848408 7.833033 6.838968 36 H 6.261107 7.325507 7.309321 6.224370 4.934121 37 H 2.912926 4.246636 5.282459 5.310193 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601359 9.716032 9.741274 8.657754 7.390729 43 H 8.486319 9.700901 9.954388 9.052037 7.739505 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092845 5.545543 6.112526 0.000000 35 H 9.976213 7.940913 7.014228 4.185935 0.000000 36 H 8.628589 6.877399 4.862714 3.975742 5.102256 37 H 6.624863 9.745702 9.765939 4.961058 7.463616 38 H 4.587227 11.773285 11.260058 6.861099 8.498233 39 H 2.673161 14.057184 13.151599 9.032948 9.902281 40 H 2.673733 13.235331 11.204432 8.595495 7.992889 41 H 4.601417 10.754050 8.888967 6.245411 6.144696 42 H 11.049367 5.193823 2.567972 4.796050 6.230223 43 H 11.315234 4.804196 3.524026 4.760386 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609998 2.252498 0.000000 39 H 8.324495 4.699813 2.461204 0.000000 40 H 6.547618 6.332073 4.958371 4.300149 0.000000 41 H 4.131982 4.784570 4.295095 4.957958 2.484111 42 H 2.488563 7.486899 8.828658 10.682509 8.926474 43 H 3.233020 6.967310 8.513322 10.567568 9.494073 41 42 43 41 H 0.000000 42 H 6.576299 0.000000 43 H 7.116858 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970913717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000021 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1928 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000566 -0.000000302 -0.000000615 2 9 -0.000000304 0.000000240 0.000000463 3 9 -0.000000633 0.000001505 0.000000426 4 8 0.000000382 0.000001034 -0.000000849 5 1 0.000000287 0.000001291 -0.000000682 6 7 -0.000000452 0.000002782 -0.000000198 7 7 -0.000000076 0.000001907 -0.000000859 8 7 -0.000000069 0.000002145 -0.000000310 9 7 0.000000186 -0.000000530 -0.000000082 10 7 0.000000330 -0.000003411 0.000000863 11 6 -0.000000233 0.000002511 -0.000000677 12 6 -0.000000545 0.000002341 -0.000000491 13 6 -0.000000112 0.000001551 -0.000000460 14 6 -0.000000274 0.000000310 -0.000000280 15 6 -0.000000074 0.000001131 0.000000337 16 6 -0.000000206 0.000000482 0.000000064 17 6 -0.000000527 0.000000080 0.000000413 18 6 -0.000000678 0.000000716 0.000000887 19 6 -0.000000840 0.000000688 0.000000963 20 6 -0.000001096 0.000000796 0.000000494 21 6 -0.000000083 0.000000558 -0.000000372 22 6 0.000000251 -0.000000096 -0.000000099 23 6 0.000000712 -0.000000995 -0.000000662 24 6 0.000000427 -0.000001017 -0.000000150 25 6 0.000000411 -0.000001542 0.000000015 26 6 0.000000709 -0.000002043 -0.000000199 27 6 0.000000652 -0.000002498 0.000000062 28 6 0.000000378 -0.000002488 0.000000479 29 6 0.000000127 -0.000002034 0.000000618 30 6 0.000000100 -0.000001549 0.000000458 31 6 0.000000372 -0.000003077 0.000000622 32 1 -0.000000121 0.000002630 -0.000000794 33 1 -0.000000717 0.000002389 0.000000108 34 1 0.000000062 0.000000396 -0.000000240 35 1 -0.000000998 0.000000032 0.000001153 36 1 -0.000000237 0.000000423 0.000000204 37 1 0.000000934 -0.000001202 -0.000000735 38 1 0.000000958 -0.000001982 -0.000000511 39 1 0.000000912 -0.000002842 -0.000000138 40 1 -0.000000150 -0.000002089 0.000000982 41 1 -0.000000097 -0.000001215 0.000000577 42 1 -0.000000378 0.000001503 -0.000000089 43 1 0.000000143 0.000001473 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 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 128 DE= -2.73D-12 DEPred=-3.51D-11 R= 7.76D-02 Trust test= 7.76D-02 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.01253219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73033 0.26967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.297069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602475 5.320581 7.275784 2 9 0 -1.119146 7.952075 3.828804 3 9 0 3.884878 9.618818 3.853083 4 8 0 3.103378 5.632185 4.900490 5 1 0 3.261697 5.388478 3.966740 6 7 0 5.284389 7.423975 0.958192 7 7 0 4.383082 6.024202 2.473706 8 7 0 4.961325 7.076802 3.091393 9 7 0 2.044158 7.546156 8.476810 10 7 0 -0.357445 9.391264 15.466277 11 6 0 4.599615 6.279311 1.195774 12 6 0 5.489943 7.900219 2.173459 13 6 0 4.931847 7.178720 4.542062 14 6 0 3.527089 6.935590 5.058856 15 6 0 2.413303 8.014042 4.917158 16 6 0 1.054581 7.524864 4.576897 17 6 0 0.110761 8.382473 4.145535 18 6 0 0.345761 9.813725 4.261809 19 6 0 1.634911 10.188176 4.203259 20 6 0 2.660089 9.353693 4.354612 21 6 0 3.056716 7.588218 6.290876 22 6 0 2.273418 6.928334 7.355949 23 6 0 0.972420 5.537705 8.855432 24 6 0 1.307091 6.770670 9.344713 25 6 0 0.949167 7.317499 10.667127 26 6 0 0.335799 6.520306 11.642498 27 6 0 -0.003945 7.049128 12.877431 28 6 0 0.273115 8.393230 13.154179 29 6 0 0.890687 9.198551 12.191413 30 6 0 1.224819 8.659440 10.958086 31 6 0 -0.076173 8.946296 14.435022 32 1 0 4.250945 5.616873 0.416927 33 1 0 5.997896 8.817126 2.434970 34 1 0 0.823169 6.473147 4.691295 35 1 0 -0.477148 10.450465 4.581010 36 1 0 3.682838 8.380598 6.688903 37 1 0 0.394879 4.755526 9.325777 38 1 0 0.127532 5.474616 11.443601 39 1 0 -0.477753 6.429076 13.629960 40 1 0 1.103527 10.238312 12.413178 41 1 0 1.702929 9.273238 10.204071 42 1 0 5.311363 8.158840 4.820303 43 1 0 5.575020 6.403455 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935596 4.195360 0.000000 5 H 3.702351 5.077681 4.277505 0.977930 0.000000 6 N 7.608727 7.037370 3.893117 4.848612 4.157630 7 N 5.593462 5.985608 3.882287 2.771390 1.972511 8 N 5.645823 6.187245 2.863696 2.968454 2.550569 9 N 2.567242 5.636951 5.391014 4.192290 5.145746 10 N 9.353925 11.750839 12.365895 11.736431 12.702749 11 C 6.846060 6.514232 4.327176 4.047521 3.203414 12 C 6.913802 6.813437 2.889801 4.275087 3.806544 13 C 4.691550 6.141769 2.743157 2.421475 2.515027 14 C 3.350696 4.912613 2.963379 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479863 2.918330 16 C 3.527470 2.338214 3.594320 2.807937 3.131740 17 C 4.625890 1.340982 3.982215 4.133981 4.350215 18 C 5.554432 2.408150 3.567968 5.049518 5.307782 19 C 5.756296 3.567239 2.347157 4.837311 5.073409 20 C 5.090952 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861277 3.279028 2.400294 3.206630 22 C 1.743978 4.999829 4.701657 2.897950 3.851570 23 C 1.714468 5.955738 7.082471 4.493492 5.400220 24 C 2.543713 6.140651 6.701861 4.926856 5.886725 25 C 3.989449 7.172396 7.768247 6.382398 7.346026 26 C 4.702340 8.075930 9.103391 7.341861 8.292116 27 C 6.078397 9.161694 10.157023 8.677256 9.634448 28 C 6.764901 9.439048 10.052725 9.151892 10.117766 29 C 6.301483 8.690590 8.869586 8.412640 9.369289 30 C 4.984972 7.537983 7.647051 7.027639 7.982918 31 C 8.198679 10.703649 11.318995 10.583013 11.549215 32 H 7.358404 6.777311 5.287413 4.628119 3.692147 33 H 7.414785 7.303655 2.668070 4.959927 4.646368 34 H 2.935186 2.589152 4.468994 2.439330 2.765485 35 H 6.156489 2.686992 4.499865 6.011494 6.322974 36 H 3.746471 5.605609 3.100949 3.329860 4.066978 37 H 2.445413 6.536582 8.110615 5.261906 6.110528 38 H 4.423786 8.104143 9.429105 7.189769 8.107642 39 H 6.777289 9.939495 11.171138 9.469064 10.413652 40 H 7.129224 9.157436 9.021913 9.036387 9.976016 41 H 4.920208 7.096027 6.724238 6.583805 7.511685 42 H 5.276452 6.509783 2.258741 3.356428 3.550296 43 H 4.720333 6.964689 3.799637 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619983 6.142709 0.000000 10 N 15.690285 14.234346 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192429 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487991 2.871646 2.438828 3.775485 11.376923 15 C 4.925924 3.716174 3.271736 3.609197 10.993529 16 C 5.567449 4.213587 4.203585 4.023560 11.138037 17 C 6.151772 5.158409 5.132637 4.816367 11.375240 18 C 6.404282 5.818741 5.492180 5.078647 11.234460 19 C 5.611591 5.280386 4.688488 5.040932 11.465607 20 C 4.706000 4.194285 3.475003 4.543026 11.514166 21 C 5.781610 4.333149 3.758427 2.409430 9.954670 22 C 7.088223 5.394853 5.043146 1.300228 8.874958 23 C 9.193340 7.252292 7.176652 2.307781 7.766706 24 C 9.304808 7.565030 7.249218 1.377644 6.863799 25 C 10.633386 8.977558 8.575960 2.459426 5.388838 26 C 11.809300 10.034609 9.737894 3.740647 4.831591 27 C 13.045123 11.337283 10.973660 4.879265 3.508944 28 C 13.220984 11.686601 11.179086 5.072663 2.596050 29 C 12.191759 10.803108 10.192265 4.226012 3.509944 30 C 10.862981 9.428882 8.851614 2.840325 4.833520 31 C 14.583485 13.095674 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226384 2.129343 7.331524 14.509823 34 H 5.894287 4.218084 4.477546 4.119744 11.225396 35 H 7.448474 6.903214 6.570962 5.474418 10.937334 36 H 6.026702 4.879635 4.034414 2.564796 9.715330 37 H 10.052084 8.029083 8.068971 3.350892 7.730576 38 H 11.846391 9.943379 9.782226 4.094702 5.635358 39 H 13.955852 12.175945 11.877058 5.844900 3.487276 40 H 12.514664 11.283054 10.572295 4.860811 3.489031 41 H 10.086273 8.803295 8.125987 2.466309 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123985 43 H 4.147421 2.789973 2.085687 5.107588 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620610 1.516421 0.000000 15 C 4.651662 4.123901 2.679837 1.556810 0.000000 16 C 5.054767 5.058640 3.892842 2.587049 1.483643 17 C 5.768379 5.749544 4.984890 3.820854 2.456185 18 C 6.323601 5.872420 5.296600 4.363461 2.818345 19 C 5.754447 4.920986 4.476762 3.858977 2.417107 20 C 4.815792 3.857213 3.150640 2.663621 1.473781 21 C 5.482138 4.792813 2.596566 1.471410 1.575565 22 C 6.616660 6.176471 3.879162 2.616941 2.673206 23 C 8.507461 8.404657 6.080721 4.784810 4.870153 24 C 8.802691 8.378486 6.030823 4.829510 4.730002 25 C 10.203438 9.648865 7.307354 6.184193 5.974195 26 C 11.285932 10.868858 8.483712 7.328106 7.195656 27 C 12.579607 12.061599 9.687994 8.579698 8.374968 28 C 12.891498 12.166946 9.866478 8.845752 8.518961 29 C 11.965876 11.099469 8.883876 7.933787 7.525702 30 C 10.599858 9.794762 7.556451 6.563004 6.190463 31 C 14.291728 13.506363 11.228323 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879598 5.419910 33 H 3.151397 1.080335 2.874138 4.065691 4.433454 34 H 5.149542 5.491340 4.171491 2.767695 2.225735 35 H 7.391338 6.921433 6.321634 5.349449 3.795242 36 H 5.952341 4.887292 2.759250 2.183887 2.210240 37 H 9.278937 9.327616 7.024235 5.724511 5.841907 38 H 11.210041 10.980644 8.580015 7.379458 7.366674 39 H 13.431719 13.001118 10.602624 9.474130 9.315751 40 H 12.398648 11.382406 9.272088 8.418295 7.928001 41 H 9.924908 8.984285 6.846259 5.938468 5.481026 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897863 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052070 3.624839 2.650158 22 C 3.092660 4.135018 4.649199 4.579708 3.878132 23 C 4.718200 5.569407 6.307014 6.611240 6.137376 24 C 4.833698 5.573201 6.001688 6.182344 5.779596 25 C 6.094671 6.660951 6.900967 7.105816 6.849904 26 C 7.172761 7.728051 8.082158 8.395430 8.157432 27 C 8.381269 8.833854 9.055067 9.369138 9.222069 28 C 8.656472 9.010114 9.005406 9.230130 9.168016 29 C 7.798008 8.124680 7.972077 8.083553 8.035565 30 C 6.483503 6.908595 6.851660 6.937788 6.793221 31 C 10.024055 10.306618 10.218842 10.447921 10.453122 32 H 5.582340 6.220304 6.902690 6.486659 5.656855 33 H 5.540231 6.146000 6.023054 4.903291 3.887659 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385027 4.368149 3.693206 2.727975 37 H 5.536813 6.330117 7.157622 7.569119 7.140504 38 H 7.225964 7.856060 8.393666 8.769971 8.468462 39 H 9.246985 9.701362 9.994813 10.366141 10.219174 40 H 8.292918 8.531333 8.197519 8.227251 8.255055 41 H 5.928090 6.327268 6.119192 6.070542 5.927799 42 H 4.310611 5.248961 5.263817 4.244438 2.945132 43 H 4.673816 5.869446 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282924 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488543 5.517929 4.953507 3.764531 2.421822 30 C 5.127008 4.131788 3.772278 2.485396 1.400516 31 C 8.830996 7.726967 6.621922 5.705962 4.230996 32 H 6.309965 7.333524 9.053362 9.471161 10.902315 33 H 5.002875 6.454092 8.788194 8.598616 9.772766 34 H 2.964925 3.067703 4.270524 4.687964 6.036504 35 H 4.858426 5.260353 6.671368 6.278318 6.992187 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292695 4.840147 2.723313 2.734309 2.161993 39 H 8.227894 6.868873 5.068891 4.654642 3.406431 40 H 6.951297 6.156311 5.896647 4.634809 3.406415 41 H 4.470473 3.733072 4.038153 2.675450 2.146507 42 H 2.751659 4.144002 6.479124 6.199315 7.343157 43 H 3.081661 4.108575 6.086777 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050489 12.173451 12.159533 11.018949 9.769884 34 H 6.968428 8.247951 8.695383 7.980235 6.649351 35 H 8.122294 8.979066 8.848409 7.833039 6.838974 36 H 6.261107 7.325508 7.309320 6.224369 4.934119 37 H 2.912926 4.246636 5.282459 5.310194 4.312050 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601359 9.716032 9.741271 8.657750 7.390725 43 H 8.486321 9.700903 9.954387 9.052034 7.739502 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092844 5.545545 6.112532 0.000000 35 H 9.976215 7.940910 7.014234 4.185935 0.000000 36 H 8.628588 6.877398 4.862715 3.975741 5.102259 37 H 6.624863 9.745705 9.765941 4.961056 7.463617 38 H 4.587227 11.773288 11.260062 6.861094 8.498228 39 H 2.673160 14.057186 13.151601 9.032944 9.902276 40 H 2.673733 13.235330 11.204430 8.595496 7.992897 41 H 4.601417 10.754049 8.888965 6.245414 6.144706 42 H 11.049364 5.193823 2.567973 4.796049 6.230222 43 H 11.315233 4.804197 3.524023 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609999 2.252497 0.000000 39 H 8.324496 4.699813 2.461204 0.000000 40 H 6.547616 6.332074 4.958371 4.300149 0.000000 41 H 4.131979 4.784570 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828660 10.682509 8.926469 43 H 3.233018 6.967311 8.513327 10.567571 9.494068 41 42 43 41 H 0.000000 42 H 6.576293 0.000000 43 H 7.116853 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969988533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2498. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2348 1829. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000607 -0.000000260 -0.000000653 2 9 -0.000000365 0.000000202 0.000000427 3 9 -0.000000663 0.000001450 0.000000430 4 8 0.000000348 0.000000932 -0.000000806 5 1 0.000000272 0.000001283 -0.000000708 6 7 -0.000000554 0.000002774 -0.000000150 7 7 -0.000000043 0.000001779 -0.000000803 8 7 -0.000000123 0.000002185 -0.000000321 9 7 0.000000223 -0.000000525 -0.000000104 10 7 0.000000341 -0.000003439 0.000000839 11 6 -0.000000167 0.000002559 -0.000000724 12 6 -0.000000508 0.000002359 -0.000000516 13 6 -0.000000106 0.000001526 -0.000000390 14 6 -0.000000182 0.000000534 -0.000000321 15 6 -0.000000169 0.000000946 0.000000231 16 6 -0.000000197 0.000000459 0.000000068 17 6 -0.000000508 0.000000234 0.000000455 18 6 -0.000000714 0.000000574 0.000000880 19 6 -0.000000885 0.000000726 0.000000888 20 6 -0.000000940 0.000000932 0.000000610 21 6 -0.000000091 0.000000491 -0.000000210 22 6 0.000000192 -0.000000082 -0.000000146 23 6 0.000000694 -0.000001012 -0.000000652 24 6 0.000000437 -0.000001022 -0.000000200 25 6 0.000000413 -0.000001527 0.000000048 26 6 0.000000718 -0.000002071 -0.000000140 27 6 0.000000718 -0.000002431 0.000000089 28 6 0.000000375 -0.000002519 0.000000462 29 6 0.000000036 -0.000002056 0.000000672 30 6 0.000000083 -0.000001497 0.000000444 31 6 0.000000375 -0.000003057 0.000000587 32 1 -0.000000118 0.000002639 -0.000000798 33 1 -0.000000749 0.000002396 0.000000092 34 1 0.000000073 0.000000403 -0.000000250 35 1 -0.000000970 0.000000057 0.000001184 36 1 -0.000000219 0.000000447 0.000000151 37 1 0.000000939 -0.000001220 -0.000000739 38 1 0.000000995 -0.000002005 -0.000000504 39 1 0.000000953 -0.000002865 -0.000000137 40 1 -0.000000178 -0.000002082 0.000000951 41 1 -0.000000130 -0.000001200 0.000000561 42 1 -0.000000348 0.000001515 -0.000000099 43 1 0.000000137 0.000001466 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000051 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= 2.41D-11 DEPred=-4.30D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.98009398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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1.18585 D78 -1.96861 0.00000 0.00000 -0.00000 -0.00000 -1.96862 D79 -2.74629 0.00000 0.00000 -0.00000 -0.00000 -2.74630 D80 0.38243 0.00000 0.00000 -0.00000 -0.00000 0.38243 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12599 0.00000 0.00000 0.00001 0.00001 -3.12598 D84 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D85 -3.01280 0.00000 0.00000 0.00006 0.00006 -3.01274 D86 0.12961 0.00000 0.00000 0.00006 0.00006 0.12967 D87 0.13713 0.00000 0.00000 0.00006 0.00006 0.13719 D88 -3.00364 0.00000 0.00000 0.00006 0.00006 -3.00358 D89 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13345 D90 0.01755 0.00000 0.00000 0.00001 0.00001 0.01756 D91 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12486 0.00000 0.00000 0.00001 0.00001 -3.12485 D93 3.13498 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00581 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.870152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602461 5.320586 7.275777 2 9 0 -1.119139 7.952114 3.828803 3 9 0 3.884901 9.618817 3.853097 4 8 0 3.103367 5.632185 4.900489 5 1 0 3.261689 5.388476 3.966740 6 7 0 5.284376 7.423966 0.958192 7 7 0 4.383086 6.024184 2.473708 8 7 0 4.961323 7.076788 3.091393 9 7 0 2.044158 7.546155 8.476809 10 7 0 -0.357452 9.391258 15.466276 11 6 0 4.599612 6.279296 1.195775 12 6 0 5.489931 7.900210 2.173459 13 6 0 4.931849 7.178705 4.542062 14 6 0 3.527088 6.935587 5.058856 15 6 0 2.413310 8.014045 4.917157 16 6 0 1.054585 7.524880 4.576893 17 6 0 0.110771 8.382500 4.145536 18 6 0 0.345784 9.813748 4.261820 19 6 0 1.634936 10.188191 4.203270 20 6 0 2.660107 9.353699 4.354620 21 6 0 3.056719 7.588215 6.290877 22 6 0 2.273415 6.928334 7.355947 23 6 0 0.972407 5.537710 8.855426 24 6 0 1.307086 6.770670 9.344710 25 6 0 0.949165 7.317499 10.667125 26 6 0 0.335853 6.520288 11.642518 27 6 0 -0.003892 7.049108 12.877451 28 6 0 0.273110 8.393226 13.154177 29 6 0 0.890626 9.198565 12.191390 30 6 0 1.224760 8.659455 10.958063 31 6 0 -0.076179 8.946291 14.435020 32 1 0 4.250944 5.616857 0.416929 33 1 0 5.997877 8.817122 2.434968 34 1 0 0.823165 6.473164 4.691283 35 1 0 -0.477118 10.450494 4.581027 36 1 0 3.682843 8.380593 6.688904 37 1 0 0.394856 4.755536 9.325766 38 1 0 0.127636 5.474584 11.443637 39 1 0 -0.477655 6.429042 13.629996 40 1 0 1.103421 10.238338 12.413139 41 1 0 1.702827 9.273267 10.204032 42 1 0 5.311375 8.158820 4.820305 43 1 0 5.575014 6.403432 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119929 0.000000 3 F 5.949711 5.274363 0.000000 4 O 2.826979 4.935599 4.195362 0.000000 5 H 3.702347 5.077688 4.277510 0.977930 0.000000 6 N 7.608718 7.037354 3.893119 4.848606 4.157624 7 N 5.593460 5.985622 3.882305 2.771391 1.972511 8 N 5.645819 6.187244 2.863702 2.968452 2.550566 9 N 2.567242 5.636951 5.391009 4.192287 5.145745 10 N 9.353924 11.750833 12.365891 11.736428 12.702747 11 C 6.846055 6.514236 4.327190 4.047518 3.203411 12 C 6.913794 6.813418 2.889796 4.275081 3.806538 13 C 4.691548 6.141771 2.743159 2.421474 2.515025 14 C 3.350695 4.912615 2.963378 1.379665 1.912252 15 C 3.670870 3.696829 2.423447 2.479862 2.918331 16 C 3.527472 2.338214 3.594321 2.807938 3.131744 17 C 4.625890 1.340982 3.982217 4.133983 4.350222 18 C 5.554429 2.408150 3.567969 5.049518 5.307787 19 C 5.756295 3.567239 2.347157 4.837312 5.073414 20 C 5.090950 4.064927 1.349789 3.787363 4.029311 21 C 2.868281 4.861277 3.279024 2.400294 3.206631 22 C 1.743978 4.999830 4.701653 2.897947 3.851568 23 C 1.714468 5.955741 7.082468 4.493489 5.400216 24 C 2.543713 6.140652 6.701857 4.926853 5.886722 25 C 3.989448 7.172396 7.768242 6.382395 7.346024 26 C 4.702340 8.075968 9.103389 7.341853 8.292109 27 C 6.078396 9.161726 10.157021 8.677249 9.634443 28 C 6.764900 9.439044 10.052721 9.151889 10.117763 29 C 6.301482 8.690550 8.869578 8.412641 9.369290 30 C 4.984971 7.537940 7.647042 7.027641 7.982918 31 C 8.198678 10.703644 11.318990 10.583010 11.549212 32 H 7.358399 6.777322 5.287431 4.628118 3.692146 33 H 7.414775 7.303625 2.668047 4.959920 4.646361 34 H 2.935191 2.589152 4.468995 2.439331 2.765486 35 H 6.156483 2.686994 4.499864 6.011492 6.322979 36 H 3.746472 5.605605 3.100940 3.329860 4.066979 37 H 2.445413 6.536582 8.110612 5.261903 6.110525 38 H 4.423786 8.104215 9.429104 7.189757 8.107632 39 H 6.777289 9.939549 11.171137 9.469055 10.413645 40 H 7.129223 9.157370 9.021904 9.036390 9.976019 41 H 4.920207 7.095949 6.724226 6.583810 7.511689 42 H 5.276454 6.509787 2.258741 3.356429 3.550295 43 H 4.720331 6.964690 3.799638 2.590051 2.717220 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188012 6.619985 6.142708 0.000000 10 N 15.690282 14.234350 13.666889 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192422 14.598428 13 C 3.609509 2.431491 1.454543 4.894488 12.337363 14 C 4.487985 2.871650 2.438826 3.775485 11.376923 15 C 4.925913 3.716182 3.271733 3.609199 10.993532 16 C 5.567433 4.213596 4.203582 4.023562 11.138037 17 C 6.151759 5.158423 5.132636 4.816366 11.375235 18 C 6.404272 5.818758 5.492181 5.078640 11.234450 19 C 5.611584 5.280403 4.688490 5.040928 11.465601 20 C 4.705994 4.194300 3.475005 4.543023 11.514164 21 C 5.781605 4.333154 3.758427 2.409429 9.954671 22 C 7.088216 5.394855 5.043144 1.300228 8.874958 23 C 9.193331 7.252290 7.176649 2.307781 7.766704 24 C 9.304801 7.565031 7.249216 1.377644 6.863799 25 C 10.633380 8.977559 8.575959 2.459426 5.388838 26 C 11.809289 10.034604 9.737884 3.740644 4.831591 27 C 13.045115 11.337280 10.973652 4.879263 3.508944 28 C 13.220980 11.686603 11.179086 5.072663 2.596050 29 C 12.191758 10.803116 10.192274 4.226015 3.509944 30 C 10.862980 9.428889 8.851623 2.840329 4.833520 31 C 14.583481 13.095677 12.551866 6.477383 1.157842 32 H 2.150951 2.100885 3.128706 8.576349 16.185372 33 H 2.151938 3.226384 2.129343 7.331515 14.509819 34 H 5.894268 4.218087 4.477540 4.119750 11.225399 35 H 7.448465 6.903231 6.570962 5.474407 10.937319 36 H 6.026699 4.879640 4.034415 2.564796 9.715332 37 H 10.052075 8.029082 8.068968 3.350892 7.730572 38 H 11.846375 9.943367 9.782206 4.094695 5.635359 39 H 13.955840 12.175938 11.877045 5.844896 3.487277 40 H 12.514667 11.283067 10.572310 4.860816 3.489031 41 H 10.086276 8.803308 8.126004 2.466317 5.652423 42 H 3.931495 3.305285 2.069412 4.941669 12.123993 43 H 4.147424 2.789965 2.085687 5.107590 12.423524 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620603 1.516421 0.000000 15 C 4.651662 4.123887 2.679837 1.556809 0.000000 16 C 5.054765 5.058623 3.892843 2.587050 1.483643 17 C 5.768383 5.749526 4.984891 3.820855 2.456184 18 C 6.323609 5.872404 5.296601 4.363459 2.818344 19 C 5.754458 4.920973 4.476764 3.858976 2.417108 20 C 4.815800 3.857201 3.150641 2.663620 1.473781 21 C 5.482139 4.792807 2.596568 1.471410 1.575567 22 C 6.616658 6.176464 3.879163 2.616941 2.673207 23 C 8.507456 8.404649 6.080720 4.784810 4.870154 24 C 8.802688 8.378479 6.030823 4.829509 4.730004 25 C 10.203436 9.648859 7.307355 6.184193 5.974197 26 C 11.285927 10.868845 8.483699 7.328101 7.195666 27 C 12.579602 12.061588 9.687984 8.579693 8.374977 28 C 12.891497 12.166942 9.866480 8.845751 8.518963 29 C 11.965878 11.099472 8.883891 7.933792 7.525697 30 C 10.599860 9.794764 7.556467 6.563009 6.190456 31 C 14.291728 13.506360 11.228326 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879600 5.419914 33 H 3.151397 1.080335 2.874139 4.065681 4.433432 34 H 5.149535 5.491321 4.171491 2.767697 2.225735 35 H 7.391347 6.921417 6.321633 5.349445 3.795240 36 H 5.952343 4.887288 2.759254 2.183887 2.210240 37 H 9.278932 9.327608 7.024235 5.724511 5.841906 38 H 11.210031 10.980623 8.579990 7.379447 7.366689 39 H 13.431713 13.001103 10.602606 9.474123 9.315764 40 H 12.398654 11.382415 9.272112 8.418302 7.927990 41 H 9.924914 8.984294 6.846288 5.938477 5.481010 42 H 4.144446 2.665437 1.087237 2.176439 2.903295 43 H 3.897859 3.170912 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443704 2.736066 2.361430 1.330511 0.000000 21 C 2.636341 3.729876 4.052066 3.624836 2.650155 22 C 3.092662 4.135017 4.649194 4.579705 3.878130 23 C 4.718203 5.569408 6.307010 6.611238 6.137374 24 C 4.833701 5.573201 6.001683 6.182341 5.779594 25 C 6.094674 6.660950 6.900961 7.105813 6.849902 26 C 7.172784 7.728080 8.082183 8.395447 8.157440 27 C 8.381288 8.833878 9.055087 9.369152 9.222076 28 C 8.656473 9.010110 9.005398 9.230125 9.168014 29 C 7.797991 8.124647 7.972038 8.083528 8.035552 30 C 6.483483 6.908559 6.851618 6.937759 6.793207 31 C 10.024056 10.306614 10.218832 10.447916 10.453120 32 H 5.582344 6.220315 6.902706 6.486676 5.656868 33 H 5.540205 6.145971 6.023023 4.903262 3.887632 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161545 3.331127 36 H 3.478589 4.385022 4.368139 3.693198 2.727968 37 H 5.536814 6.330115 7.157617 7.569115 7.140502 38 H 7.226003 7.856115 8.393714 8.770003 8.468477 39 H 9.247015 9.701403 9.994849 10.366166 10.219187 40 H 8.292888 8.531281 8.197457 8.227210 8.255034 41 H 5.928049 6.327201 6.119115 6.070489 5.927771 42 H 4.310614 5.248964 5.263819 4.244441 2.945135 43 H 4.673817 5.869447 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613238 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097839 4.721793 3.023002 2.507170 1.401102 27 C 7.282920 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488547 5.517931 4.953504 3.764531 2.421821 30 C 5.127012 4.131791 3.772275 2.485396 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309968 7.333524 9.053359 9.471160 10.902314 33 H 5.002865 6.454082 8.788184 8.598606 9.772757 34 H 2.964928 3.067709 4.270530 4.687971 6.036511 35 H 4.858418 5.260345 6.671361 6.278309 6.992176 36 H 1.085505 2.130843 4.485785 3.910163 4.942612 37 H 4.931545 3.482847 1.080084 2.212078 2.944513 38 H 6.292686 4.840141 2.723318 2.734307 2.161993 39 H 8.227888 6.868869 5.068893 4.654641 3.406431 40 H 6.951303 6.156314 5.896643 4.634809 3.406415 41 H 4.470481 3.733077 4.038148 2.675451 2.146507 42 H 2.751663 4.144005 6.479126 6.199318 7.343161 43 H 3.081663 4.108575 6.086776 6.124490 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244605 13.629706 12.757676 11.381155 33 H 11.050472 12.173437 12.159527 11.018951 9.769885 34 H 6.968454 8.247974 8.695388 7.980223 6.649336 35 H 8.122320 8.979087 8.848395 7.832986 6.838918 36 H 6.261099 7.325502 7.309322 6.224379 4.934131 37 H 2.912931 4.246638 5.282456 5.310188 4.312044 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393635 3.873880 3.394396 2.148219 1.083456 42 H 8.601349 9.716024 9.741278 8.657771 7.390746 43 H 8.486301 9.700886 9.954391 9.052057 7.739527 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092848 5.545542 6.112507 0.000000 35 H 9.976199 7.940928 7.014203 4.185935 0.000000 36 H 8.628590 6.877402 4.862707 3.975743 5.102246 37 H 6.624860 9.745700 9.765932 4.961061 7.463608 38 H 4.587228 11.773284 11.260036 6.861137 8.498284 39 H 2.673161 14.057184 13.151582 9.032976 9.902319 40 H 2.673733 13.235333 11.204439 8.595472 7.992815 41 H 4.601417 10.754051 8.888975 6.245381 6.144608 42 H 11.049371 5.193824 2.567972 4.796052 6.230223 43 H 11.315238 4.804192 3.524035 4.760386 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609983 2.252513 0.000000 39 H 8.324485 4.699818 2.461205 0.000000 40 H 6.547633 6.332066 4.958371 4.300149 0.000000 41 H 4.132003 4.784562 4.295095 4.957959 2.484111 42 H 2.488567 7.486901 8.828636 10.682493 8.926500 43 H 3.233025 6.967310 8.513286 10.567543 9.494106 41 42 43 41 H 0.000000 42 H 6.576331 0.000000 43 H 7.116899 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973060825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000048 0.000037 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3221 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1952 63. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000578 -0.000000362 -0.000000601 2 9 -0.000000105 0.000000344 0.000000527 3 9 -0.000000583 0.000001520 0.000000344 4 8 0.000000439 0.000001341 -0.000000803 5 1 0.000000309 0.000001229 -0.000000751 6 7 -0.000000359 0.000002855 -0.000000435 7 7 0.000000048 0.000002158 -0.000000841 8 7 -0.000000038 0.000002027 -0.000000252 9 7 0.000000101 -0.000000512 0.000000199 10 7 0.000000288 -0.000003318 0.000001026 11 6 -0.000000246 0.000002523 -0.000000578 12 6 -0.000000665 0.000002209 -0.000000486 13 6 -0.000000144 0.000001643 -0.000000630 14 6 -0.000000380 -0.000000169 -0.000000017 15 6 0.000000207 0.000001538 0.000000540 16 6 -0.000000179 0.000000525 0.000000006 17 6 -0.000000726 -0.000000134 0.000000376 18 6 -0.000000742 0.000000959 0.000000853 19 6 -0.000000875 0.000000661 0.000001040 20 6 -0.000001205 0.000000543 0.000000549 21 6 0.000000058 0.000000614 -0.000000924 22 6 0.000000117 -0.000000151 -0.000000184 23 6 0.000000698 -0.000000902 -0.000000616 24 6 0.000000366 -0.000001001 0.000000001 25 6 0.000000431 -0.000001624 -0.000000125 26 6 0.000000747 -0.000002024 -0.000000266 27 6 0.000000579 -0.000002701 0.000000024 28 6 0.000000354 -0.000002357 0.000000616 29 6 0.000000223 -0.000001982 0.000000439 30 6 0.000000099 -0.000001582 0.000000477 31 6 0.000000413 -0.000003224 0.000000448 32 1 -0.000000161 0.000002585 -0.000000785 33 1 -0.000000646 0.000002383 0.000000145 34 1 0.000000016 0.000000351 -0.000000216 35 1 -0.000001011 -0.000000084 0.000001083 36 1 -0.000000215 0.000000330 0.000000320 37 1 0.000000973 -0.000001163 -0.000000728 38 1 0.000000965 -0.000001920 -0.000000493 39 1 0.000000914 -0.000002809 -0.000000118 40 1 -0.000000150 -0.000002083 0.000001016 41 1 -0.000000104 -0.000001244 0.000000614 42 1 -0.000000452 0.000001437 -0.000000086 43 1 0.000000063 0.000001571 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000102 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= 5.91D-12 DEPred=-1.87D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.22560425D-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: 0.35390 0.64610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23988 0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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-0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.380832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602468 5.320584 7.275782 2 9 0 -1.119142 7.952089 3.828794 3 9 0 3.884889 9.618817 3.853090 4 8 0 3.103371 5.632186 4.900490 5 1 0 3.261691 5.388478 3.966740 6 7 0 5.284387 7.423971 0.958194 7 7 0 4.383081 6.024197 2.473707 8 7 0 4.961324 7.076797 3.091395 9 7 0 2.044155 7.546157 8.476810 10 7 0 -0.357442 9.391258 15.466281 11 6 0 4.599613 6.279307 1.195775 12 6 0 5.489942 7.900214 2.173461 13 6 0 4.931846 7.178714 4.542064 14 6 0 3.527087 6.935589 5.058856 15 6 0 2.413304 8.014045 4.917159 16 6 0 1.054582 7.524872 4.576895 17 6 0 0.110766 8.382484 4.145528 18 6 0 0.345770 9.813734 4.261801 19 6 0 1.634921 10.188182 4.203255 20 6 0 2.660096 9.353696 4.354613 21 6 0 3.056715 7.588218 6.290876 22 6 0 2.273414 6.928335 7.355949 23 6 0 0.972413 5.537707 8.855431 24 6 0 1.307087 6.770671 9.344713 25 6 0 0.949166 7.317499 10.667128 26 6 0 0.335823 6.520298 11.642508 27 6 0 -0.003920 7.049118 12.877442 28 6 0 0.273115 8.393227 13.154181 29 6 0 0.890662 9.198556 12.191405 30 6 0 1.224793 8.659447 10.958078 31 6 0 -0.076172 8.946291 14.435025 32 1 0 4.250942 5.616870 0.416929 33 1 0 5.997896 8.817121 2.434973 34 1 0 0.823166 6.473156 4.691292 35 1 0 -0.477137 10.450478 4.580999 36 1 0 3.682839 8.380596 6.688904 37 1 0 0.394870 4.755530 9.325775 38 1 0 0.127577 5.474602 11.443618 39 1 0 -0.477707 6.429059 13.629978 40 1 0 1.103482 10.238322 12.413164 41 1 0 1.702884 9.273251 10.204055 42 1 0 5.311367 8.158831 4.820306 43 1 0 5.575015 6.403445 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702350 5.077679 4.277506 0.977930 0.000000 6 N 7.608724 7.037360 3.893117 4.848611 4.157629 7 N 5.593461 5.985606 3.882291 2.771391 1.972511 8 N 5.645821 6.187242 2.863697 2.968454 2.550569 9 N 2.567242 5.636956 5.391012 4.192289 5.145746 10 N 9.353925 11.750851 12.365896 11.736430 12.702748 11 C 6.846058 6.514227 4.327179 4.047520 3.203413 12 C 6.913800 6.813428 2.889800 4.275086 3.806543 13 C 4.691548 6.141768 2.743157 2.421475 2.515027 14 C 3.350695 4.912613 2.963378 1.379664 1.912251 15 C 3.670871 3.696830 2.423448 2.479863 2.918331 16 C 3.527472 2.338214 3.594320 2.807937 3.131740 17 C 4.625894 1.340982 3.982216 4.133980 4.350214 18 C 5.554437 2.408149 3.567968 5.049518 5.307782 19 C 5.756300 3.567239 2.347157 4.837311 5.073408 20 C 5.090953 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861279 3.279026 2.400294 3.206630 22 C 1.743978 4.999832 4.701656 2.897949 3.851569 23 C 1.714468 5.955747 7.082470 4.493491 5.400218 24 C 2.543713 6.140659 6.701860 4.926855 5.886724 25 C 3.989448 7.172406 7.768246 6.382397 7.346026 26 C 4.702340 8.075956 9.103391 7.341858 8.292113 27 C 6.078396 9.161719 10.157023 8.677253 9.634446 28 C 6.764901 9.439058 10.052725 9.151891 10.117765 29 C 6.301483 8.690584 8.869584 8.412641 9.369290 30 C 4.984972 7.537975 7.647049 7.027640 7.982918 31 C 8.198679 10.703660 11.318995 10.583012 11.549214 32 H 7.358402 6.777306 5.287417 4.628118 3.692146 33 H 7.414782 7.303646 2.668065 4.959926 4.646366 34 H 2.935187 2.589151 4.468995 2.439330 2.765485 35 H 6.156495 2.686992 4.499865 6.011494 6.322974 36 H 3.746471 5.605610 3.100945 3.329860 4.066978 37 H 2.445413 6.536591 8.110615 5.261905 6.110527 38 H 4.423785 8.104183 9.429105 7.189764 8.107638 39 H 6.777289 9.939530 11.171139 9.469059 10.413649 40 H 7.129224 9.157419 9.021912 9.036389 9.976018 41 H 4.920208 7.096002 6.724234 6.583808 7.511687 42 H 5.276452 6.509783 2.258740 3.356429 3.550296 43 H 4.720330 6.964687 3.799636 2.590052 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619983 6.142709 0.000000 10 N 15.690285 14.234347 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192427 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487990 2.871647 2.438828 3.775485 11.376923 15 C 4.925922 3.716177 3.271735 3.609198 10.993532 16 C 5.567443 4.213588 4.203584 4.023562 11.138041 17 C 6.151764 5.158408 5.132634 4.816372 11.375249 18 C 6.404274 5.818741 5.492177 5.078653 11.234472 19 C 5.611585 5.280387 4.688486 5.040936 11.465616 20 C 4.705997 4.194287 3.475002 4.543026 11.514170 21 C 5.781609 4.333150 3.758427 2.409430 9.954671 22 C 7.088221 5.394853 5.043146 1.300228 8.874958 23 C 9.193338 7.252291 7.176651 2.307781 7.766705 24 C 9.304806 7.565030 7.249217 1.377644 6.863799 25 C 10.633385 8.977558 8.575960 2.459426 5.388838 26 C 11.809296 10.034606 9.737890 3.740646 4.831591 27 C 13.045121 11.337281 10.973656 4.879264 3.508944 28 C 13.220983 11.686601 11.179086 5.072663 2.596050 29 C 12.191760 10.803111 10.192269 4.226013 3.509944 30 C 10.862982 9.428884 8.851618 2.840327 4.833520 31 C 14.583484 13.095674 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226384 2.129343 7.331522 14.509823 34 H 5.894283 4.218085 4.477545 4.119744 11.225397 35 H 7.448465 6.903214 6.570960 5.474426 10.937351 36 H 6.026701 4.879636 4.034414 2.564796 9.715331 37 H 10.052082 8.029083 8.068970 3.350892 7.730574 38 H 11.846385 9.943373 9.782217 4.094699 5.635358 39 H 13.955848 12.175942 11.877052 5.844898 3.487276 40 H 12.514666 11.283059 10.572302 4.860813 3.489032 41 H 10.086275 8.803300 8.125994 2.466313 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123987 43 H 4.147422 2.789971 2.085687 5.107589 12.423518 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620609 1.516422 0.000000 15 C 4.651662 4.123898 2.679837 1.556810 0.000000 16 C 5.054765 5.058636 3.892842 2.587049 1.483643 17 C 5.768375 5.749536 4.984889 3.820854 2.456185 18 C 6.323596 5.872412 5.296600 4.363461 2.818346 19 C 5.754445 4.920980 4.476762 3.858977 2.417108 20 C 4.815792 3.857209 3.150640 2.663621 1.473781 21 C 5.482138 4.792812 2.596566 1.471410 1.575565 22 C 6.616659 6.176469 3.879162 2.616941 2.673206 23 C 8.507460 8.404655 6.080719 4.784810 4.870154 24 C 8.802690 8.378484 6.030822 4.829509 4.730003 25 C 10.203437 9.648864 7.307354 6.184193 5.974196 26 C 11.285930 10.868853 8.483705 7.328103 7.195661 27 C 12.579605 12.061596 9.687988 8.579696 8.374973 28 C 12.891498 12.166945 9.866478 8.845752 8.518963 29 C 11.965877 11.099472 8.883882 7.933789 7.525701 30 C 10.599859 9.794764 7.556457 6.563006 6.190461 31 C 14.291728 13.506363 11.228324 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879598 5.419911 33 H 3.151397 1.080335 2.874138 4.065689 4.433449 34 H 5.149541 5.491336 4.171491 2.767695 2.225735 35 H 7.391333 6.921425 6.321634 5.349449 3.795242 36 H 5.952341 4.887291 2.759251 2.183887 2.210240 37 H 9.278936 9.327614 7.024234 5.724511 5.841908 38 H 11.210037 10.980635 8.580003 7.379453 7.366681 39 H 13.431716 13.001112 10.602615 9.474126 9.315758 40 H 12.398651 11.382412 9.272098 8.418299 7.927998 41 H 9.924911 8.984291 6.846272 5.938472 5.481020 42 H 4.144446 2.665438 1.087237 2.176438 2.903293 43 H 3.897862 3.170907 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650158 22 C 3.092661 4.135021 4.649203 4.579710 3.878133 23 C 4.718204 5.569414 6.307021 6.611245 6.137377 24 C 4.833701 5.573208 6.001696 6.182349 5.779598 25 C 6.094674 6.660958 6.900977 7.105823 6.849907 26 C 7.172773 7.728072 8.082181 8.395446 8.157439 27 C 8.381280 8.833874 9.055090 9.369153 9.222075 28 C 8.656476 9.010122 9.005417 9.230138 9.168019 29 C 7.798004 8.124675 7.972074 8.083553 8.035563 30 C 6.483497 6.908589 6.851655 6.937785 6.793219 31 C 10.024059 10.306627 10.218853 10.447930 10.453126 32 H 5.582339 6.220300 6.902687 6.486657 5.656856 33 H 5.540225 6.145991 6.023044 4.903282 3.887652 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385028 4.368151 3.693208 2.727974 37 H 5.536816 6.330123 7.157630 7.569124 7.140506 38 H 7.225983 7.856091 8.393698 8.769993 8.468472 39 H 9.247001 9.701389 9.994842 10.366162 10.219183 40 H 8.292908 8.531321 8.197507 8.227244 8.255050 41 H 5.928074 6.327247 6.119172 6.070529 5.927791 42 H 4.310612 5.248961 5.263818 4.244439 2.945133 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207904 4.267767 2.792788 29 C 6.488545 5.517930 4.953506 3.764531 2.421822 30 C 5.127010 4.131790 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309965 7.333523 9.053361 9.471160 10.902314 33 H 5.002873 6.454090 8.788191 8.598614 9.772764 34 H 2.964924 3.067703 4.270526 4.687965 6.036506 35 H 4.858428 5.260358 6.671378 6.278329 6.992200 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723315 2.734308 2.161993 39 H 8.227892 6.868871 5.068891 4.654641 3.406431 40 H 6.951301 6.156313 5.896645 4.634809 3.406415 41 H 4.470477 3.733075 4.038151 2.675450 2.146507 42 H 2.751660 4.144003 6.479123 6.199314 7.343157 43 H 3.081661 4.108574 6.086775 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244606 13.629705 12.757675 11.381154 33 H 11.050483 12.173446 12.159532 11.018952 9.769887 34 H 6.968438 8.247960 8.695385 7.980229 6.649344 35 H 8.122323 8.979095 8.848425 7.833037 6.838969 36 H 6.261103 7.325505 7.309321 6.224374 4.934125 37 H 2.912927 4.246636 5.282457 5.310191 4.312047 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601353 9.716027 9.741272 8.657757 7.390733 43 H 8.486310 9.700893 9.954387 9.052042 7.739511 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092845 5.545544 6.112527 0.000000 35 H 9.976230 7.940906 7.014224 4.185935 0.000000 36 H 8.628589 6.877398 4.862713 3.975741 5.102262 37 H 6.624862 9.745703 9.765939 4.961059 7.463627 38 H 4.587227 11.773286 11.260052 6.861112 8.498268 39 H 2.673160 14.057185 13.151594 9.032957 9.902314 40 H 2.673733 13.235331 11.204437 8.595485 7.992883 41 H 4.601417 10.754049 8.888972 6.245398 6.144682 42 H 11.049365 5.193824 2.567973 4.796050 6.230224 43 H 11.315233 4.804196 3.524026 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609991 2.252503 0.000000 39 H 8.324491 4.699815 2.461205 0.000000 40 H 6.547624 6.332070 4.958371 4.300149 0.000000 41 H 4.131990 4.784567 4.295095 4.957958 2.484111 42 H 2.488562 7.486898 8.828647 10.682500 8.926481 43 H 3.233020 6.967308 8.513307 10.567556 9.494083 41 42 43 41 H 0.000000 42 H 6.576309 0.000000 43 H 7.116872 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969125857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000027 -0.000021 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2479 2425. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 1241. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000572 -0.000000317 -0.000000680 2 9 -0.000000376 0.000000203 0.000000443 3 9 -0.000000820 0.000001458 0.000000508 4 8 0.000000360 0.000001052 -0.000000802 5 1 0.000000289 0.000001230 -0.000000768 6 7 -0.000000501 0.000002784 -0.000000408 7 7 0.000000070 0.000002068 -0.000000804 8 7 -0.000000174 0.000002016 -0.000000357 9 7 0.000000145 -0.000000614 0.000000040 10 7 0.000000333 -0.000003430 0.000000812 11 6 -0.000000278 0.000002408 -0.000000603 12 6 -0.000000555 0.000002323 -0.000000190 13 6 -0.000000152 0.000001519 -0.000000461 14 6 -0.000000129 0.000000635 -0.000000351 15 6 -0.000000109 0.000000950 0.000000201 16 6 -0.000000189 0.000000521 0.000000069 17 6 -0.000000471 0.000000180 0.000000443 18 6 -0.000000781 0.000000560 0.000000895 19 6 -0.000000769 0.000000754 0.000000956 20 6 -0.000000846 0.000000843 0.000000453 21 6 -0.000000084 0.000000470 -0.000000294 22 6 0.000000238 -0.000000094 -0.000000125 23 6 0.000000714 -0.000000873 -0.000000600 24 6 0.000000433 -0.000000972 -0.000000108 25 6 0.000000429 -0.000001532 0.000000002 26 6 0.000000810 -0.000001977 -0.000000307 27 6 0.000000656 -0.000002699 0.000000030 28 6 0.000000420 -0.000002612 0.000000270 29 6 0.000000180 -0.000001902 0.000000436 30 6 0.000000049 -0.000001703 0.000000387 31 6 0.000000266 -0.000002882 0.000001043 32 1 -0.000000111 0.000002635 -0.000000837 33 1 -0.000000720 0.000002450 0.000000083 34 1 0.000000057 0.000000375 -0.000000246 35 1 -0.000000990 0.000000059 0.000001195 36 1 -0.000000224 0.000000447 0.000000190 37 1 0.000000924 -0.000001219 -0.000000750 38 1 0.000001001 -0.000001995 -0.000000470 39 1 0.000000944 -0.000002857 -0.000000072 40 1 -0.000000204 -0.000002034 0.000001000 41 1 -0.000000153 -0.000001189 0.000000589 42 1 -0.000000382 0.000001460 -0.000000099 43 1 0.000000131 0.000001501 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000059 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= -5.37D-11 DEPred=-3.38D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.48524933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56771 0.43229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000012 0.000004 NO Predicted change in Energy=-1.388643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602464 5.320583 7.275781 2 9 0 -1.119141 7.952100 3.828800 3 9 0 3.884894 9.618816 3.853092 4 8 0 3.103368 5.632184 4.900488 5 1 0 3.261687 5.388478 3.966737 6 7 0 5.284387 7.423970 0.958193 7 7 0 4.383077 6.024197 2.473704 8 7 0 4.961324 7.076793 3.091394 9 7 0 2.044156 7.546155 8.476810 10 7 0 -0.357448 9.391261 15.466278 11 6 0 4.599610 6.279308 1.195773 12 6 0 5.489944 7.900211 2.173461 13 6 0 4.931847 7.178709 4.542063 14 6 0 3.527087 6.935586 5.058856 15 6 0 2.413307 8.014044 4.917159 16 6 0 1.054583 7.524875 4.576896 17 6 0 0.110769 8.382491 4.145533 18 6 0 0.345777 9.813741 4.261810 19 6 0 1.634929 10.188185 4.203262 20 6 0 2.660101 9.353696 4.354616 21 6 0 3.056717 7.588215 6.290877 22 6 0 2.273415 6.928333 7.355948 23 6 0 0.972410 5.537708 8.855429 24 6 0 1.307087 6.770670 9.344712 25 6 0 0.949165 7.317499 10.667127 26 6 0 0.335841 6.520292 11.642514 27 6 0 -0.003904 7.049113 12.877447 28 6 0 0.273113 8.393227 13.154179 29 6 0 0.890641 9.198562 12.191396 30 6 0 1.224774 8.659452 10.958069 31 6 0 -0.076176 8.946293 14.435022 32 1 0 4.250936 5.616873 0.416925 33 1 0 5.997900 8.817116 2.434974 34 1 0 0.823165 6.473160 4.691291 35 1 0 -0.477129 10.450486 4.581010 36 1 0 3.682843 8.380591 6.688905 37 1 0 0.394863 4.755533 9.325772 38 1 0 0.127612 5.474592 11.443630 39 1 0 -0.477677 6.429050 13.629990 40 1 0 1.103447 10.238332 12.413149 41 1 0 1.702851 9.273260 10.204041 42 1 0 5.311370 8.158825 4.820306 43 1 0 5.575014 6.403438 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826982 4.935596 4.195360 0.000000 5 H 3.702351 5.077681 4.277506 0.977930 0.000000 6 N 7.608726 7.037363 3.893118 4.848611 4.157629 7 N 5.593462 5.985607 3.882290 2.771391 1.972511 8 N 5.645822 6.187243 2.863697 2.968453 2.550569 9 N 2.567242 5.636952 5.391012 4.192290 5.145746 10 N 9.353925 11.750840 12.365894 11.736431 12.702749 11 C 6.846059 6.514228 4.327179 4.047520 3.203414 12 C 6.913801 6.813431 2.889800 4.275086 3.806543 13 C 4.691549 6.141769 2.743157 2.421475 2.515027 14 C 3.350696 4.912613 2.963379 1.379664 1.912251 15 C 3.670871 3.696830 2.423448 2.479863 2.918330 16 C 3.527472 2.338214 3.594320 2.807937 3.131740 17 C 4.625893 1.340982 3.982216 4.133980 4.350215 18 C 5.554435 2.408149 3.567968 5.049518 5.307782 19 C 5.756298 3.567239 2.347157 4.837311 5.073409 20 C 5.090953 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861278 3.279026 2.400294 3.206630 22 C 1.743978 4.999830 4.701656 2.897949 3.851570 23 C 1.714468 5.955743 7.082470 4.493492 5.400219 24 C 2.543713 6.140655 6.701859 4.926856 5.886725 25 C 3.989448 7.172400 7.768245 6.382398 7.346026 26 C 4.702340 8.075963 9.103391 7.341857 8.292113 27 C 6.078396 9.161722 10.157023 8.677252 9.634446 28 C 6.764900 9.439049 10.052724 9.151892 10.117765 29 C 6.301482 8.690563 8.869581 8.412642 9.369290 30 C 4.984971 7.537954 7.647046 7.027642 7.982919 31 C 8.198679 10.703650 11.318993 10.583013 11.549215 32 H 7.358403 6.777308 5.287416 4.628119 3.692146 33 H 7.414783 7.303648 2.668066 4.959926 4.646366 34 H 2.935188 2.589152 4.468995 2.439330 2.765485 35 H 6.156492 2.686992 4.499865 6.011493 6.322974 36 H 3.746471 5.605609 3.100945 3.329860 4.066978 37 H 2.445413 6.536586 8.110614 5.261906 6.110528 38 H 4.423785 8.104201 9.429106 7.189762 8.107637 39 H 6.777289 9.939541 11.171139 9.469059 10.413649 40 H 7.129223 9.157390 9.021908 9.036391 9.976019 41 H 4.920207 7.095970 6.724230 6.583810 7.511688 42 H 5.276452 6.509784 2.258741 3.356428 3.550296 43 H 4.720331 6.964688 3.799637 2.590051 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619983 6.142709 0.000000 10 N 15.690285 14.234348 13.666889 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192427 14.598431 13 C 3.609509 2.431492 1.454543 4.894488 12.337362 14 C 4.487990 2.871647 2.438828 3.775485 11.376923 15 C 4.925921 3.716175 3.271735 3.609197 10.993530 16 C 5.567444 4.213588 4.203584 4.023560 11.138037 17 C 6.151766 5.158409 5.132635 4.816368 11.375241 18 C 6.404276 5.818741 5.492179 5.078648 11.234461 19 C 5.611587 5.280387 4.688487 5.040932 11.465608 20 C 4.705997 4.194287 3.475002 4.543025 11.514167 21 C 5.781609 4.333150 3.758427 2.409430 9.954671 22 C 7.088221 5.394853 5.043146 1.300228 8.874959 23 C 9.193338 7.252292 7.176652 2.307781 7.766705 24 C 9.304806 7.565030 7.249217 1.377644 6.863799 25 C 10.633385 8.977558 8.575960 2.459426 5.388838 26 C 11.809296 10.034605 9.737888 3.740644 4.831591 27 C 13.045120 11.337280 10.973655 4.879263 3.508945 28 C 13.220983 11.686601 11.179086 5.072663 2.596051 29 C 12.191760 10.803112 10.192271 4.226014 3.509945 30 C 10.862982 9.428885 8.851621 2.840328 4.833521 31 C 14.583484 13.095675 12.551866 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226384 2.129343 7.331522 14.509823 34 H 5.894283 4.218084 4.477545 4.119744 11.225395 35 H 7.448467 6.903214 6.570961 5.474420 10.937337 36 H 6.026701 4.879635 4.034414 2.564796 9.715332 37 H 10.052083 8.029084 8.068971 3.350892 7.730573 38 H 11.846383 9.943371 9.782213 4.094697 5.635359 39 H 13.955847 12.175941 11.877049 5.844897 3.487277 40 H 12.514667 11.283061 10.572306 4.860814 3.489032 41 H 10.086276 8.803302 8.125999 2.466315 5.652424 42 H 3.931495 3.305284 2.069411 4.941666 12.123989 43 H 4.147422 2.789971 2.085687 5.107590 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620609 1.516421 0.000000 15 C 4.651661 4.123898 2.679837 1.556810 0.000000 16 C 5.054765 5.058636 3.892842 2.587049 1.483643 17 C 5.768376 5.749538 4.984889 3.820854 2.456185 18 C 6.323598 5.872414 5.296600 4.363461 2.818345 19 C 5.754446 4.920982 4.476762 3.858977 2.417108 20 C 4.815791 3.857210 3.150640 2.663621 1.473781 21 C 5.482138 4.792812 2.596566 1.471410 1.575566 22 C 6.616659 6.176470 3.879163 2.616941 2.673206 23 C 8.507461 8.404655 6.080720 4.784810 4.870154 24 C 8.802690 8.378484 6.030823 4.829510 4.730003 25 C 10.203437 9.648864 7.307354 6.184193 5.974196 26 C 11.285930 10.868851 8.483702 7.328102 7.195663 27 C 12.579605 12.061594 9.687986 8.579695 8.374974 28 C 12.891497 12.166945 9.866479 8.845752 8.518961 29 C 11.965877 11.099473 8.883887 7.933791 7.525696 30 C 10.599859 9.794766 7.556462 6.563008 6.190456 31 C 14.291728 13.506363 11.228325 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879598 5.419910 33 H 3.151397 1.080335 2.874138 4.065689 4.433450 34 H 5.149540 5.491336 4.171491 2.767695 2.225735 35 H 7.391335 6.921427 6.321634 5.349449 3.795242 36 H 5.952340 4.887291 2.759251 2.183887 2.210240 37 H 9.278937 9.327615 7.024235 5.724512 5.841907 38 H 11.210036 10.980632 8.579996 7.379450 7.366685 39 H 13.431716 13.001109 10.602611 9.474125 9.315761 40 H 12.398651 11.382415 9.272105 8.418301 7.927991 41 H 9.924911 8.984294 6.846281 5.938475 5.481011 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897862 3.170907 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650157 22 C 3.092660 4.135019 4.649200 4.579708 3.878132 23 C 4.718203 5.569411 6.307017 6.611243 6.137376 24 C 4.833700 5.573204 6.001691 6.182346 5.779596 25 C 6.094672 6.660953 6.900970 7.105818 6.849904 26 C 7.172778 7.728077 8.082184 8.395447 8.157440 27 C 8.381283 8.833876 9.055090 9.369153 9.222076 28 C 8.656472 9.010115 9.005408 9.230131 9.168016 29 C 7.797994 8.124658 7.972055 8.083538 8.035556 30 C 6.483486 6.908571 6.851635 6.937771 6.793212 31 C 10.024056 10.306619 10.218843 10.447922 10.453123 32 H 5.582339 6.220301 6.902688 6.486659 5.656856 33 H 5.540226 6.145993 6.023046 4.903284 3.887653 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368149 3.693206 2.727974 37 H 5.536814 6.330119 7.157625 7.569120 7.140504 38 H 7.225994 7.856105 8.393710 8.770000 8.468476 39 H 9.247008 9.701397 9.994849 10.366165 10.219186 40 H 8.292894 8.531297 8.197480 8.227224 8.255041 41 H 5.928057 6.327220 6.119141 6.070506 5.927779 42 H 4.310612 5.248962 5.263818 4.244439 2.945133 43 H 4.673816 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309965 7.333523 9.053362 9.471160 10.902314 33 H 5.002873 6.454090 8.788192 8.598614 9.772764 34 H 2.964925 3.067704 4.270526 4.687965 6.036505 35 H 4.858426 5.260355 6.671373 6.278322 6.992191 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292689 4.840142 2.723316 2.734307 2.161993 39 H 8.227890 6.868870 5.068892 4.654641 3.406431 40 H 6.951302 6.156313 5.896644 4.634809 3.406415 41 H 4.470479 3.733076 4.038149 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199315 7.343158 43 H 3.081661 4.108575 6.086776 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757673 11.381153 33 H 11.050481 12.173444 12.159533 11.018955 9.769889 34 H 6.968444 8.247964 8.695383 7.980222 6.649335 35 H 8.122326 8.979095 8.848412 7.833012 6.838944 36 H 6.261100 7.325503 7.309322 6.224377 4.934128 37 H 2.912929 4.246637 5.282456 5.310189 4.312045 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601349 9.716024 9.741274 8.657763 7.390739 43 H 8.486305 9.700890 9.954389 9.052051 7.739520 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092843 5.545543 6.112527 0.000000 35 H 9.976217 7.940908 7.014226 4.185935 0.000000 36 H 8.628590 6.877398 4.862713 3.975741 5.102259 37 H 6.624861 9.745705 9.765940 4.961058 7.463620 38 H 4.587228 11.773287 11.260047 6.861123 8.498282 39 H 2.673161 14.057186 13.151590 9.032965 9.902322 40 H 2.673733 13.235330 11.204441 8.595473 7.992848 41 H 4.601418 10.754047 8.888977 6.245384 6.144644 42 H 11.049367 5.193823 2.567972 4.796050 6.230224 43 H 11.315236 4.804196 3.524026 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609986 2.252508 0.000000 39 H 8.324487 4.699817 2.461205 0.000000 40 H 6.547629 6.332068 4.958371 4.300149 0.000000 41 H 4.131997 4.784564 4.295095 4.957959 2.484111 42 H 2.488562 7.486899 8.828640 10.682495 8.926490 43 H 3.233020 6.967311 8.513296 10.567550 9.494096 41 42 43 41 H 0.000000 42 H 6.576319 0.000000 43 H 7.116887 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970415446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000012 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2776 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000575 -0.000000316 -0.000000637 2 9 -0.000000265 0.000000233 0.000000469 3 9 -0.000000667 0.000001467 0.000000422 4 8 0.000000343 0.000000980 -0.000000810 5 1 0.000000285 0.000001272 -0.000000726 6 7 -0.000000460 0.000002824 -0.000000283 7 7 -0.000000016 0.000001965 -0.000000809 8 7 -0.000000187 0.000002089 -0.000000386 9 7 0.000000190 -0.000000514 -0.000000008 10 7 0.000000334 -0.000003414 0.000000871 11 6 -0.000000269 0.000002437 -0.000000598 12 6 -0.000000482 0.000002332 -0.000000354 13 6 -0.000000127 0.000001534 -0.000000472 14 6 -0.000000190 0.000000483 -0.000000282 15 6 -0.000000061 0.000000988 0.000000341 16 6 -0.000000244 0.000000497 0.000000042 17 6 -0.000000583 0.000000207 0.000000403 18 6 -0.000000734 0.000000571 0.000000901 19 6 -0.000000959 0.000000800 0.000000894 20 6 -0.000000914 0.000000827 0.000000583 21 6 -0.000000061 0.000000503 -0.000000360 22 6 0.000000230 -0.000000080 -0.000000179 23 6 0.000000712 -0.000000968 -0.000000650 24 6 0.000000412 -0.000001032 -0.000000165 25 6 0.000000408 -0.000001554 0.000000025 26 6 0.000000727 -0.000002009 -0.000000215 27 6 0.000000665 -0.000002415 0.000000082 28 6 0.000000368 -0.000002495 0.000000509 29 6 0.000000086 -0.000002060 0.000000697 30 6 0.000000088 -0.000001575 0.000000465 31 6 0.000000406 -0.000003122 0.000000470 32 1 -0.000000123 0.000002636 -0.000000823 33 1 -0.000000719 0.000002410 0.000000088 34 1 0.000000064 0.000000380 -0.000000242 35 1 -0.000000953 0.000000026 0.000001157 36 1 -0.000000235 0.000000439 0.000000193 37 1 0.000000949 -0.000001207 -0.000000744 38 1 0.000000958 -0.000001988 -0.000000503 39 1 0.000000917 -0.000002840 -0.000000147 40 1 -0.000000146 -0.000002101 0.000000979 41 1 -0.000000090 -0.000001203 0.000000585 42 1 -0.000000367 0.000001505 -0.000000088 43 1 0.000000137 0.000001486 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000040 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= 4.77D-11 DEPred=-1.39D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.24627024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23988 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 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0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.249206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602473 5.320581 7.275787 2 9 0 -1.119145 7.952068 3.828789 3 9 0 3.884877 9.618816 3.853081 4 8 0 3.103373 5.632186 4.900490 5 1 0 3.261692 5.388481 3.966739 6 7 0 5.284401 7.423976 0.958197 7 7 0 4.383073 6.024212 2.473705 8 7 0 4.961325 7.076805 3.091396 9 7 0 2.044153 7.546158 8.476811 10 7 0 -0.357435 9.391260 15.466284 11 6 0 4.599614 6.279320 1.195774 12 6 0 5.489956 7.900216 2.173465 13 6 0 4.931843 7.178721 4.542064 14 6 0 3.527085 6.935589 5.058857 15 6 0 2.413299 8.014044 4.917160 16 6 0 1.054579 7.524864 4.576897 17 6 0 0.110760 8.382469 4.145522 18 6 0 0.345758 9.813722 4.261786 19 6 0 1.634908 10.188174 4.203243 20 6 0 2.660086 9.353693 4.354607 21 6 0 3.056712 7.588219 6.290876 22 6 0 2.273414 6.928336 7.355950 23 6 0 0.972419 5.537705 8.855435 24 6 0 1.307088 6.770670 9.344715 25 6 0 0.949167 7.317500 10.667130 26 6 0 0.335799 6.520306 11.642501 27 6 0 -0.003943 7.049127 12.877435 28 6 0 0.273120 8.393228 13.154184 29 6 0 0.890691 9.198550 12.191417 30 6 0 1.224821 8.659440 10.958089 31 6 0 -0.076166 8.946293 14.435028 32 1 0 4.250938 5.616887 0.416926 33 1 0 5.997920 8.817117 2.434979 34 1 0 0.823166 6.473148 4.691301 35 1 0 -0.477155 10.450464 4.580975 36 1 0 3.682836 8.380596 6.688905 37 1 0 0.394882 4.755525 9.325782 38 1 0 0.127530 5.474617 11.443603 39 1 0 -0.477751 6.429075 13.629964 40 1 0 1.103532 10.238310 12.413184 41 1 0 1.702930 9.273238 10.204074 42 1 0 5.311358 8.158841 4.820308 43 1 0 5.575016 6.403456 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119934 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826983 4.935591 4.195359 0.000000 5 H 3.702352 5.077670 4.277501 0.977930 0.000000 6 N 7.608733 7.037371 3.893115 4.848616 4.157635 7 N 5.593462 5.985590 3.882275 2.771390 1.972511 8 N 5.645825 6.187241 2.863691 2.968456 2.550572 9 N 2.567242 5.636960 5.391016 4.192291 5.145747 10 N 9.353925 11.750862 12.365901 11.736432 12.702750 11 C 6.846063 6.514219 4.327165 4.047522 3.203416 12 C 6.913808 6.813443 2.889805 4.275092 3.806549 13 C 4.691549 6.141765 2.743155 2.421476 2.515028 14 C 3.350695 4.912610 2.963380 1.379663 1.912249 15 C 3.670872 3.696830 2.423448 2.479865 2.918331 16 C 3.527472 2.338213 3.594320 2.807936 3.131737 17 C 4.625897 1.340981 3.982215 4.133977 4.350207 18 C 5.554444 2.408149 3.567968 5.049518 5.307776 19 C 5.756304 3.567238 2.347157 4.837310 5.073402 20 C 5.090955 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861279 3.279028 2.400295 3.206630 22 C 1.743979 4.999834 4.701659 2.897951 3.851571 23 C 1.714468 5.955750 7.082473 4.493494 5.400221 24 C 2.543713 6.140663 6.701864 4.926857 5.886726 25 C 3.989448 7.172412 7.768251 6.382399 7.346028 26 C 4.702339 8.075945 9.103394 7.341862 8.292117 27 C 6.078396 9.161712 10.157027 8.677257 9.634449 28 C 6.764901 9.439068 10.052730 9.151893 10.117767 29 C 6.301483 8.690610 8.869590 8.412641 9.369290 30 C 4.984972 7.538001 7.647055 7.027641 7.982919 31 C 8.198679 10.703671 11.319000 10.583014 11.549216 32 H 7.358405 6.777291 5.287400 4.628119 3.692147 33 H 7.414792 7.303672 2.668086 4.959933 4.646373 34 H 2.935183 2.589151 4.468995 2.439328 2.765484 35 H 6.156506 2.686990 4.499866 6.011495 6.322968 36 H 3.746470 5.605615 3.100953 3.329860 4.066977 37 H 2.445413 6.536596 8.110618 5.261907 6.110529 38 H 4.423785 8.104156 9.429108 7.189770 8.107643 39 H 6.777289 9.939513 11.171142 9.469065 10.413653 40 H 7.129225 9.157457 9.021919 9.036388 9.976017 41 H 4.920208 7.096045 6.724242 6.583806 7.511686 42 H 5.276449 6.509779 2.258739 3.356428 3.550297 43 H 4.720330 6.964685 3.799634 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619981 6.142709 0.000000 10 N 15.690288 14.234344 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192433 14.598433 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487995 2.871643 2.438830 3.775485 11.376923 15 C 4.925932 3.716170 3.271738 3.609196 10.993530 16 C 5.567456 4.213579 4.203586 4.023560 11.138042 17 C 6.151774 5.158392 5.132633 4.816376 11.375259 18 C 6.404279 5.818723 5.492175 5.078664 11.234489 19 C 5.611588 5.280369 4.688483 5.040943 11.465627 20 C 4.706001 4.194273 3.475000 4.543030 11.514175 21 C 5.781612 4.333145 3.758426 2.409431 9.954671 22 C 7.088227 5.394851 5.043147 1.300228 8.874958 23 C 9.193345 7.252291 7.176653 2.307781 7.766706 24 C 9.304812 7.565029 7.249219 1.377644 6.863799 25 C 10.633390 8.977556 8.575960 2.459426 5.388838 26 C 11.809304 10.034608 9.737894 3.740647 4.831591 27 C 13.045127 11.337282 10.973660 4.879265 3.508944 28 C 13.220987 11.686598 11.179085 5.072663 2.596050 29 C 12.191761 10.803105 10.192264 4.226012 3.509945 30 C 10.862984 9.428879 8.851614 2.840325 4.833520 31 C 14.583488 13.095671 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331530 14.509828 34 H 5.894300 4.218082 4.477551 4.119738 11.225394 35 H 7.448468 6.903195 6.570958 5.474443 10.937377 36 H 6.026703 4.879630 4.034412 2.564796 9.715330 37 H 10.052090 8.029084 8.068972 3.350892 7.730575 38 H 11.846395 9.943378 9.782226 4.094702 5.635358 39 H 13.955856 12.175945 11.877058 5.844900 3.487276 40 H 12.514666 11.283051 10.572295 4.860811 3.489032 41 H 10.086276 8.803291 8.125986 2.466308 5.652424 42 H 3.931496 3.305284 2.069411 4.941661 12.123980 43 H 4.147420 2.789978 2.085687 5.107587 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620616 1.516422 0.000000 15 C 4.651661 4.123911 2.679837 1.556812 0.000000 16 C 5.054764 5.058651 3.892841 2.587048 1.483643 17 C 5.768367 5.749550 4.984887 3.820852 2.456186 18 C 6.323584 5.872424 5.296599 4.363463 2.818347 19 C 5.754432 4.920990 4.476761 3.858979 2.417108 20 C 4.815783 3.857220 3.150639 2.663622 1.473780 21 C 5.482136 4.792817 2.596564 1.471410 1.575564 22 C 6.616660 6.176476 3.879162 2.616941 2.673205 23 C 8.507464 8.404661 6.080719 4.784810 4.870154 24 C 8.802692 8.378490 6.030822 4.829510 4.730002 25 C 10.203438 9.648869 7.307352 6.184193 5.974195 26 C 11.285933 10.868861 8.483710 7.328106 7.195656 27 C 12.579608 12.061603 9.687992 8.579697 8.374968 28 C 12.891498 12.166949 9.866475 8.845752 8.518961 29 C 11.965875 11.099472 8.883874 7.933787 7.525703 30 C 10.599858 9.794766 7.556449 6.563004 6.190463 31 C 14.291728 13.506366 11.228321 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874138 4.065699 4.433470 34 H 5.149547 5.491353 4.171491 2.767693 2.225735 35 H 7.391319 6.921436 6.321635 5.349453 3.795245 36 H 5.952338 4.887295 2.759247 2.183887 2.210241 37 H 9.278941 9.327621 7.024233 5.724511 5.841909 38 H 11.210043 10.980647 8.580014 7.379458 7.366674 39 H 13.431721 13.001121 10.602622 9.474130 9.315752 40 H 12.398648 11.382409 9.272085 8.418295 7.928002 41 H 9.924907 8.984289 6.846257 5.938468 5.481026 42 H 4.144445 2.665439 1.087237 2.176438 2.903289 43 H 3.897865 3.170902 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636337 3.729880 4.052079 3.624845 2.650160 22 C 3.092659 4.135023 4.649211 4.579716 3.878135 23 C 4.718203 5.569418 6.307031 6.611251 6.137380 24 C 4.833701 5.573213 6.001707 6.182357 5.779601 25 C 6.094674 6.660965 6.900990 7.105832 6.849910 26 C 7.172764 7.728064 8.082180 8.395445 8.157438 27 C 8.381272 8.833869 9.055091 9.369154 9.222075 28 C 8.656476 9.010131 9.005433 9.230149 9.168023 29 C 7.798013 8.124697 7.972104 8.083572 8.035572 30 C 6.483507 6.908611 6.851686 6.937806 6.793228 31 C 10.024060 10.306637 10.218870 10.447941 10.453130 32 H 5.582333 6.220285 6.902666 6.486638 5.656842 33 H 5.540248 6.146017 6.023071 4.903308 3.887676 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331130 36 H 3.478591 4.385034 4.368163 3.693218 2.727981 37 H 5.536817 6.330129 7.157641 7.569131 7.140509 38 H 7.225966 7.856072 8.393685 8.769984 8.468467 39 H 9.246989 9.701377 9.994837 10.366157 10.219180 40 H 8.292923 8.531352 8.197547 8.227272 8.255063 41 H 5.928093 6.327284 6.119218 6.070561 5.927806 42 H 4.310608 5.248958 5.263816 4.244437 2.945130 43 H 4.673814 5.869443 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721796 3.022999 2.507171 1.401102 27 C 7.282925 5.973921 4.406150 3.778419 2.421960 28 C 7.449928 6.306077 5.207905 4.267767 2.792789 29 C 6.488544 5.517929 4.953508 3.764531 2.421822 30 C 5.127009 4.131788 3.772279 2.485396 1.400516 31 C 8.830997 7.726967 6.621922 5.705962 4.230996 32 H 6.309961 7.333522 9.053363 9.471160 10.902314 33 H 5.002882 6.454099 8.788200 8.598622 9.772772 34 H 2.964920 3.067697 4.270520 4.687959 6.036500 35 H 4.858438 5.260371 6.671392 6.278346 6.992220 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944513 38 H 6.292696 4.840147 2.723312 2.734308 2.161993 39 H 8.227895 6.868873 5.068891 4.654642 3.406431 40 H 6.951298 6.156311 5.896647 4.634809 3.406415 41 H 4.470474 3.733072 4.038153 2.675450 2.146507 42 H 2.751655 4.143999 6.479120 6.199310 7.343152 43 H 3.081659 4.108573 6.086774 6.124487 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757672 11.381152 33 H 11.050494 12.173456 12.159538 11.018955 9.769890 34 H 6.968424 8.247948 8.695380 7.980233 6.649348 35 H 8.122326 8.979102 8.848449 7.833079 6.839011 36 H 6.261107 7.325507 7.309320 6.224369 4.934119 37 H 2.912924 4.246635 5.282458 5.310194 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601354 9.716027 9.741266 8.657744 7.390720 43 H 8.486318 9.700899 9.954383 9.052029 7.739498 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092841 5.545546 6.112549 0.000000 35 H 9.976256 7.940883 7.014251 4.185934 0.000000 36 H 8.628588 6.877394 4.862720 3.975738 5.102278 37 H 6.624863 9.745708 9.765947 4.961055 7.463643 38 H 4.587227 11.773289 11.260066 6.861090 8.498256 39 H 2.673160 14.057187 13.151606 9.032940 9.902311 40 H 2.673733 13.235328 11.204436 8.595494 7.992939 41 H 4.601418 10.754046 8.888972 6.245410 6.144744 42 H 11.049358 5.193822 2.567974 4.796047 6.230224 43 H 11.315228 4.804201 3.524015 4.760385 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.609998 2.252495 0.000000 39 H 8.324495 4.699812 2.461205 0.000000 40 H 6.547616 6.332074 4.958371 4.300149 0.000000 41 H 4.131979 4.784570 4.295095 4.957958 2.484111 42 H 2.488556 7.486894 8.828656 10.682504 8.926463 43 H 3.233014 6.967307 8.513324 10.567567 9.494064 41 42 43 41 H 0.000000 42 H 6.576288 0.000000 43 H 7.116849 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965548832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000036 -0.000028 0.000018 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2407 1978. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2870 554. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000609 -0.000000233 -0.000000778 2 9 -0.000000667 0.000000047 0.000000330 3 9 -0.000001193 0.000001369 0.000000726 4 8 0.000000254 0.000000818 -0.000000719 5 1 0.000000279 0.000001157 -0.000000919 6 7 -0.000000547 0.000002692 -0.000000642 7 7 0.000000125 0.000002323 -0.000000650 8 7 -0.000000368 0.000001794 -0.000000574 9 7 0.000000114 -0.000000670 -0.000000008 10 7 0.000000355 -0.000003486 0.000000739 11 6 -0.000000365 0.000002160 -0.000000554 12 6 -0.000000530 0.000002397 0.000000460 13 6 -0.000000200 0.000001368 -0.000000310 14 6 0.000000298 0.000001795 -0.000000626 15 6 -0.000000485 0.000000213 -0.000000229 16 6 -0.000000200 0.000000554 0.000000167 17 6 -0.000000168 0.000000602 0.000000569 18 6 -0.000000897 0.000000033 0.000000911 19 6 -0.000000706 0.000000886 0.000000832 20 6 -0.000000248 0.000001085 0.000000383 21 6 -0.000000168 0.000000267 0.000000347 22 6 0.000000329 -0.000000122 -0.000000235 23 6 0.000000745 -0.000000804 -0.000000542 24 6 0.000000455 -0.000000963 -0.000000140 25 6 0.000000462 -0.000001438 0.000000046 26 6 0.000000779 -0.000001939 -0.000000252 27 6 0.000000764 -0.000002349 0.000000113 28 6 0.000000397 -0.000002729 0.000000265 29 6 0.000000006 -0.000002034 0.000000725 30 6 0.000000050 -0.000001748 0.000000359 31 6 0.000000319 -0.000002866 0.000000859 32 1 -0.000000067 0.000002691 -0.000000951 33 1 -0.000000759 0.000002535 -0.000000027 34 1 0.000000091 0.000000404 -0.000000263 35 1 -0.000000945 0.000000235 0.000001275 36 1 -0.000000240 0.000000538 0.000000034 37 1 0.000000881 -0.000001300 -0.000000766 38 1 0.000000983 -0.000002080 -0.000000488 39 1 0.000000953 -0.000002901 -0.000000132 40 1 -0.000000190 -0.000002046 0.000000938 41 1 -0.000000152 -0.000001145 0.000000574 42 1 -0.000000321 0.000001408 -0.000000124 43 1 0.000000169 0.000001483 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000095 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= -3.37D-11 DEPred=-1.25D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.41927936D-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: 0.26106 0.73894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 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-0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.391967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602467 5.320583 7.275782 2 9 0 -1.119142 7.952092 3.828799 3 9 0 3.884889 9.618815 3.853088 4 8 0 3.103369 5.632185 4.900488 5 1 0 3.261688 5.388479 3.966737 6 7 0 5.284393 7.423971 0.958194 7 7 0 4.383075 6.024201 2.473704 8 7 0 4.961324 7.076796 3.091394 9 7 0 2.044156 7.546155 8.476810 10 7 0 -0.357446 9.391261 15.466279 11 6 0 4.599611 6.279311 1.195773 12 6 0 5.489949 7.900211 2.173462 13 6 0 4.931846 7.178712 4.542063 14 6 0 3.527086 6.935587 5.058856 15 6 0 2.413305 8.014044 4.917160 16 6 0 1.054582 7.524872 4.576897 17 6 0 0.110766 8.382485 4.145532 18 6 0 0.345772 9.813736 4.261805 19 6 0 1.634923 10.188182 4.203258 20 6 0 2.660097 9.353695 4.354614 21 6 0 3.056716 7.588216 6.290876 22 6 0 2.273415 6.928333 7.355949 23 6 0 0.972412 5.537707 8.855431 24 6 0 1.307088 6.770670 9.344713 25 6 0 0.949166 7.317499 10.667127 26 6 0 0.335830 6.520296 11.642511 27 6 0 -0.003914 7.049117 12.877444 28 6 0 0.273114 8.393228 13.154180 29 6 0 0.890654 9.198559 12.191401 30 6 0 1.224786 8.659448 10.958074 31 6 0 -0.076174 8.946293 14.435023 32 1 0 4.250936 5.616877 0.416925 33 1 0 5.997908 8.817115 2.434976 34 1 0 0.823165 6.473157 4.691294 35 1 0 -0.477136 10.450480 4.581003 36 1 0 3.682841 8.380592 6.688905 37 1 0 0.394868 4.755531 9.325774 38 1 0 0.127591 5.474598 11.443624 39 1 0 -0.477696 6.429057 13.629983 40 1 0 1.103469 10.238327 12.413157 41 1 0 1.702872 9.273254 10.204049 42 1 0 5.311366 8.158829 4.820307 43 1 0 5.575014 6.403443 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702351 5.077678 4.277505 0.977930 0.000000 6 N 7.608728 7.037368 3.893117 4.848612 4.157631 7 N 5.593462 5.985603 3.882285 2.771390 1.972511 8 N 5.645823 6.187243 2.863695 2.968454 2.550570 9 N 2.567242 5.636954 5.391013 4.192290 5.145747 10 N 9.353925 11.750843 12.365896 11.736432 12.702749 11 C 6.846060 6.514228 4.327174 4.047521 3.203414 12 C 6.913803 6.813437 2.889802 4.275088 3.806545 13 C 4.691549 6.141768 2.743157 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918330 16 C 3.527472 2.338213 3.594320 2.807937 3.131739 17 C 4.625893 1.340982 3.982216 4.133980 4.350213 18 C 5.554437 2.408149 3.567968 5.049518 5.307781 19 C 5.756300 3.567239 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279027 2.400294 3.206630 22 C 1.743978 4.999831 4.701657 2.897950 3.851570 23 C 1.714468 5.955743 7.082471 4.493493 5.400220 24 C 2.543713 6.140656 6.701861 4.926856 5.886725 25 C 3.989448 7.172401 7.768247 6.382398 7.346026 26 C 4.702340 8.075956 9.103392 7.341859 8.292114 27 C 6.078396 9.161717 10.157024 8.677254 9.634447 28 C 6.764901 9.439052 10.052726 9.151892 10.117766 29 C 6.301483 8.690573 8.869584 8.412642 9.369290 30 C 4.984971 7.537964 7.647049 7.027641 7.982919 31 C 8.198679 10.703653 11.318995 10.583013 11.549215 32 H 7.358404 6.777305 5.287411 4.628118 3.692146 33 H 7.414786 7.303658 2.668074 4.959928 4.646369 34 H 2.935186 2.589151 4.468995 2.439329 2.765485 35 H 6.156495 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605610 3.100948 3.329860 4.066978 37 H 2.445413 6.536587 8.110615 5.261907 6.110528 38 H 4.423786 8.104188 9.429107 7.189764 8.107639 39 H 6.777290 9.939531 11.171140 9.469061 10.413650 40 H 7.129223 9.157405 9.021911 9.036390 9.976018 41 H 4.920207 7.095988 6.724234 6.583809 7.511687 42 H 5.276451 6.509782 2.258741 3.356428 3.550296 43 H 4.720331 6.964687 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619982 6.142709 0.000000 10 N 15.690286 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192429 14.598432 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487992 2.871645 2.438828 3.775485 11.376923 15 C 4.925925 3.716173 3.271736 3.609197 10.993530 16 C 5.567449 4.213585 4.203585 4.023560 11.138037 17 C 6.151771 5.158404 5.132635 4.816370 11.375243 18 C 6.404280 5.818736 5.492178 5.078651 11.234466 19 C 5.611589 5.280382 4.688487 5.040935 11.465611 20 C 4.705999 4.194282 3.475002 4.543026 11.514168 21 C 5.781610 4.333148 3.758426 2.409430 9.954671 22 C 7.088223 5.394852 5.043146 1.300228 8.874959 23 C 9.193340 7.252291 7.176652 2.307781 7.766705 24 C 9.304808 7.565030 7.249218 1.377644 6.863799 25 C 10.633387 8.977557 8.575960 2.459426 5.388838 26 C 11.809298 10.034606 9.737889 3.740645 4.831591 27 C 13.045122 11.337280 10.973656 4.879264 3.508944 28 C 13.220984 11.686600 11.179086 5.072663 2.596050 29 C 12.191761 10.803109 10.192269 4.226013 3.509945 30 C 10.862983 9.428883 8.851619 2.840327 4.833520 31 C 14.583485 13.095673 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226384 2.129342 7.331525 14.509825 34 H 5.894289 4.218083 4.477547 4.119742 11.225394 35 H 7.448470 6.903209 6.570960 5.474425 10.937344 36 H 6.026702 4.879633 4.034413 2.564796 9.715331 37 H 10.052085 8.029084 8.068971 3.350892 7.730573 38 H 11.846387 9.943372 9.782216 4.094698 5.635358 39 H 13.955850 12.175941 11.877052 5.844898 3.487276 40 H 12.514667 11.283058 10.572303 4.860814 3.489032 41 H 10.086276 8.803298 8.125995 2.466313 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123986 43 H 4.147421 2.789974 2.085687 5.107588 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651661 4.123902 2.679837 1.556810 0.000000 16 C 5.054765 5.058642 3.892842 2.587049 1.483643 17 C 5.768375 5.749544 4.984889 3.820853 2.456185 18 C 6.323595 5.872419 5.296600 4.363461 2.818346 19 C 5.754443 4.920986 4.476762 3.858978 2.417108 20 C 4.815789 3.857214 3.150640 2.663621 1.473780 21 C 5.482137 4.792813 2.596566 1.471410 1.575565 22 C 6.616659 6.176472 3.879162 2.616941 2.673206 23 C 8.507461 8.404657 6.080720 4.784810 4.870154 24 C 8.802691 8.378486 6.030822 4.829510 4.730003 25 C 10.203437 9.648866 7.307354 6.184193 5.974195 26 C 11.285930 10.868854 8.483704 7.328103 7.195661 27 C 12.579605 12.061597 9.687987 8.579695 8.374972 28 C 12.891497 12.166946 9.866478 8.845752 8.518961 29 C 11.965876 11.099473 8.883883 7.933790 7.525698 30 C 10.599859 9.794766 7.556458 6.563007 6.190458 31 C 14.291728 13.506364 11.228324 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419909 33 H 3.151397 1.080335 2.874138 4.065693 4.433457 34 H 5.149542 5.491342 4.171491 2.767695 2.225735 35 H 7.391332 6.921432 6.321634 5.349450 3.795243 36 H 5.952340 4.887292 2.759250 2.183887 2.210240 37 H 9.278938 9.327617 7.024235 5.724511 5.841907 38 H 11.210038 10.980636 8.580000 7.379452 7.366682 39 H 13.431717 13.001113 10.602613 9.474126 9.315758 40 H 12.398650 11.382414 9.272100 8.418299 7.927994 41 H 9.924909 8.984293 6.846274 5.938473 5.481015 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897863 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052072 3.624841 2.650158 22 C 3.092660 4.135019 4.649202 4.579710 3.878133 23 C 4.718202 5.569412 6.307020 6.611244 6.137377 24 C 4.833700 5.573206 6.001694 6.182348 5.779597 25 C 6.094672 6.660955 6.900974 7.105821 6.849906 26 C 7.172774 7.728072 8.082182 8.395446 8.157439 27 C 8.381279 8.833873 9.055089 9.369153 9.222075 28 C 8.656473 9.010117 9.005412 9.230134 9.168018 29 C 7.797998 8.124667 7.972066 8.083546 8.035560 30 C 6.483491 6.908580 6.851647 6.937779 6.793216 31 C 10.024056 10.306622 10.218848 10.447926 10.453124 32 H 5.582338 6.220298 6.902683 6.486653 5.656852 33 H 5.540234 6.146003 6.023056 4.903294 3.887662 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727976 37 H 5.536814 6.330120 7.157628 7.569122 7.140505 38 H 7.225986 7.856095 8.393702 8.769995 8.468473 39 H 9.247002 9.701391 9.994844 10.366162 10.219184 40 H 8.292901 8.531309 8.197495 8.227235 8.255046 41 H 5.928066 6.327235 6.119159 6.070519 5.927786 42 H 4.310611 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792788 29 C 6.488545 5.517930 4.953506 3.764531 2.421822 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309963 7.333523 9.053362 9.471160 10.902314 33 H 5.002877 6.454093 8.788195 8.598616 9.772767 34 H 2.964923 3.067702 4.270524 4.687963 6.036503 35 H 4.858429 5.260358 6.671376 6.278327 6.992197 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723316 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654641 3.406431 40 H 6.951301 6.156313 5.896645 4.634809 3.406415 41 H 4.470478 3.733075 4.038150 2.675450 2.146507 42 H 2.751658 4.144001 6.479122 6.199313 7.343156 43 H 3.081660 4.108574 6.086776 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757673 11.381153 33 H 11.050485 12.173448 12.159535 11.018955 9.769890 34 H 6.968438 8.247960 8.695382 7.980224 6.649338 35 H 8.122324 8.979094 8.848419 7.833027 6.838959 36 H 6.261102 7.325504 7.309321 6.224375 4.934126 37 H 2.912928 4.246636 5.282457 5.310190 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601350 9.716024 9.741271 8.657757 7.390733 43 H 8.486308 9.700892 9.954387 9.052045 7.739514 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092842 5.545544 6.112535 0.000000 35 H 9.976224 7.940902 7.014236 4.185934 0.000000 36 H 8.628589 6.877397 4.862716 3.975740 5.102264 37 H 6.624861 9.745705 9.765943 4.961057 7.463624 38 H 4.587227 11.773287 11.260052 6.861115 8.498274 39 H 2.673160 14.057186 13.151595 9.032958 9.902316 40 H 2.673733 13.235329 11.204441 8.595478 7.992869 41 H 4.601418 10.754047 8.888977 6.245390 6.144667 42 H 11.049364 5.193823 2.567973 4.796049 6.230223 43 H 11.315234 4.804198 3.524022 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609989 2.252505 0.000000 39 H 8.324489 4.699816 2.461205 0.000000 40 H 6.547626 6.332069 4.958371 4.300149 0.000000 41 H 4.131993 4.784565 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828643 10.682497 8.926482 43 H 3.233018 6.967310 8.513303 10.567554 9.494087 41 42 43 41 H 0.000000 42 H 6.576310 0.000000 43 H 7.116876 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969464743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000027 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3332 3252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3332 3252. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000000265 -0.000000654 2 9 -0.000000377 0.000000190 0.000000424 3 9 -0.000000766 0.000001453 0.000000484 4 8 0.000000323 0.000000892 -0.000000784 5 1 0.000000275 0.000001269 -0.000000755 6 7 -0.000000452 0.000002777 -0.000000320 7 7 -0.000000052 0.000002023 -0.000000755 8 7 -0.000000197 0.000002007 -0.000000467 9 7 0.000000187 -0.000000528 -0.000000058 10 7 0.000000352 -0.000003442 0.000000817 11 6 -0.000000244 0.000002420 -0.000000623 12 6 -0.000000523 0.000002377 -0.000000219 13 6 -0.000000088 0.000001488 -0.000000410 14 6 -0.000000074 0.000000788 -0.000000327 15 6 -0.000000269 0.000000789 0.000000184 16 6 -0.000000198 0.000000480 0.000000082 17 6 -0.000000464 0.000000310 0.000000464 18 6 -0.000000819 0.000000433 0.000000899 19 6 -0.000000898 0.000000827 0.000000865 20 6 -0.000000731 0.000000879 0.000000566 21 6 -0.000000083 0.000000469 -0.000000124 22 6 0.000000227 -0.000000085 -0.000000208 23 6 0.000000699 -0.000000978 -0.000000601 24 6 0.000000428 -0.000001030 -0.000000196 25 6 0.000000407 -0.000001540 0.000000050 26 6 0.000000693 -0.000002032 -0.000000192 27 6 0.000000674 -0.000002507 0.000000020 28 6 0.000000383 -0.000002528 0.000000440 29 6 0.000000111 -0.000002032 0.000000647 30 6 0.000000128 -0.000001548 0.000000434 31 6 0.000000344 -0.000003005 0.000000696 32 1 -0.000000113 0.000002652 -0.000000850 33 1 -0.000000731 0.000002414 0.000000046 34 1 0.000000077 0.000000416 -0.000000243 35 1 -0.000000942 0.000000092 0.000001168 36 1 -0.000000231 0.000000442 0.000000121 37 1 0.000000948 -0.000001224 -0.000000753 38 1 0.000000947 -0.000001984 -0.000000508 39 1 0.000000899 -0.000002862 -0.000000135 40 1 -0.000000133 -0.000002076 0.000000976 41 1 -0.000000095 -0.000001202 0.000000594 42 1 -0.000000343 0.000001492 -0.000000099 43 1 0.000000127 0.000001490 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000026 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= 1.18D-11 DEPred=-4.39D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.72429497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72839 0.27161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 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0.01756 D91 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D92 -3.12485 -0.00000 -0.00000 0.00000 -0.00000 -3.12486 D93 3.13498 0.00000 0.00000 -0.00000 0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12852 D100 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D104 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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=-4.641755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602469 5.320582 7.275784 2 9 0 -1.119144 7.952086 3.828797 3 9 0 3.884885 9.618816 3.853086 4 8 0 3.103370 5.632185 4.900488 5 1 0 3.261689 5.388479 3.966738 6 7 0 5.284396 7.423972 0.958195 7 7 0 4.383074 6.024205 2.473704 8 7 0 4.961324 7.076799 3.091394 9 7 0 2.044156 7.546156 8.476810 10 7 0 -0.357444 9.391261 15.466280 11 6 0 4.599612 6.279314 1.195773 12 6 0 5.489951 7.900213 2.173463 13 6 0 4.931845 7.178715 4.542063 14 6 0 3.527086 6.935587 5.058856 15 6 0 2.413303 8.014044 4.917160 16 6 0 1.054581 7.524870 4.576897 17 6 0 0.110764 8.382481 4.145530 18 6 0 0.345768 9.813732 4.261800 19 6 0 1.634919 10.188180 4.203254 20 6 0 2.660093 9.353694 4.354612 21 6 0 3.056715 7.588217 6.290876 22 6 0 2.273415 6.928334 7.355949 23 6 0 0.972414 5.537706 8.855432 24 6 0 1.307088 6.770670 9.344714 25 6 0 0.949167 7.317499 10.667128 26 6 0 0.335822 6.520299 11.642508 27 6 0 -0.003922 7.049120 12.877441 28 6 0 0.273116 8.393228 13.154181 29 6 0 0.890665 9.198556 12.191405 30 6 0 1.224797 8.659446 10.958078 31 6 0 -0.076172 8.946293 14.435024 32 1 0 4.250938 5.616880 0.416925 33 1 0 5.997912 8.817115 2.434977 34 1 0 0.823165 6.473154 4.691296 35 1 0 -0.477141 10.450476 4.580996 36 1 0 3.682840 8.380594 6.688905 37 1 0 0.394871 4.755529 9.325776 38 1 0 0.127574 5.474603 11.443618 39 1 0 -0.477712 6.429062 13.629977 40 1 0 1.103487 10.238322 12.413165 41 1 0 1.702889 9.273249 10.204056 42 1 0 5.311364 8.158832 4.820307 43 1 0 5.575015 6.403446 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935594 4.195359 0.000000 5 H 3.702351 5.077677 4.277504 0.977930 0.000000 6 N 7.608729 7.037370 3.893117 4.848613 4.157632 7 N 5.593462 5.985600 3.882282 2.771390 1.972511 8 N 5.645823 6.187243 2.863694 2.968455 2.550570 9 N 2.567242 5.636955 5.391014 4.192290 5.145747 10 N 9.353925 11.750847 12.365897 11.736432 12.702750 11 C 6.846061 6.514227 4.327172 4.047521 3.203415 12 C 6.913804 6.813439 2.889804 4.275089 3.806546 13 C 4.691549 6.141768 2.743156 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918330 16 C 3.527471 2.338214 3.594320 2.807936 3.131739 17 C 4.625894 1.340982 3.982216 4.133979 4.350212 18 C 5.554438 2.408149 3.567968 5.049518 5.307779 19 C 5.756301 3.567239 2.347157 4.837311 5.073406 20 C 5.090954 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743978 4.999832 4.701657 2.897950 3.851570 23 C 1.714468 5.955745 7.082471 4.493493 5.400220 24 C 2.543713 6.140658 6.701861 4.926857 5.886726 25 C 3.989448 7.172404 7.768248 6.382399 7.346027 26 C 4.702340 8.075953 9.103392 7.341860 8.292115 27 C 6.078396 9.161715 10.157024 8.677255 9.634448 28 C 6.764901 9.439055 10.052726 9.151893 10.117766 29 C 6.301483 8.690583 8.869585 8.412642 9.369290 30 C 4.984971 7.537974 7.647050 7.027641 7.982919 31 C 8.198679 10.703657 11.318996 10.583013 11.549215 32 H 7.358405 6.777303 5.287408 4.628119 3.692147 33 H 7.414787 7.303663 2.668077 4.959929 4.646370 34 H 2.935185 2.589151 4.468995 2.439329 2.765485 35 H 6.156497 2.686991 4.499865 6.011494 6.322972 36 H 3.746471 5.605611 3.100949 3.329860 4.066978 37 H 2.445413 6.536588 8.110616 5.261907 6.110529 38 H 4.423785 8.104179 9.429107 7.189766 8.107640 39 H 6.777289 9.939525 11.171140 9.469062 10.413651 40 H 7.129224 9.157419 9.021913 9.036390 9.976018 41 H 4.920208 7.096003 6.724236 6.583808 7.511687 42 H 5.276451 6.509782 2.258740 3.356428 3.550296 43 H 4.720331 6.964687 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619982 6.142709 0.000000 10 N 15.690287 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192430 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487993 2.871645 2.438829 3.775485 11.376923 15 C 4.925927 3.716172 3.271736 3.609197 10.993530 16 C 5.567452 4.213584 4.203586 4.023560 11.138038 17 C 6.151773 5.158401 5.132635 4.816371 11.375247 18 C 6.404280 5.818733 5.492178 5.078655 11.234472 19 C 5.611589 5.280378 4.688486 5.040937 11.465615 20 C 4.706000 4.194279 3.475001 4.543027 11.514170 21 C 5.781611 4.333147 3.758426 2.409430 9.954671 22 C 7.088224 5.394852 5.043146 1.300228 8.874959 23 C 9.193342 7.252291 7.176652 2.307781 7.766706 24 C 9.304809 7.565029 7.249218 1.377644 6.863799 25 C 10.633388 8.977557 8.575960 2.459426 5.388838 26 C 11.809300 10.034606 9.737891 3.740646 4.831591 27 C 13.045124 11.337281 10.973657 4.879264 3.508944 28 C 13.220985 11.686600 11.179086 5.072663 2.596050 29 C 12.191761 10.803108 10.192268 4.226013 3.509945 30 C 10.862983 9.428882 8.851617 2.840327 4.833520 31 C 14.583486 13.095673 12.551865 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331526 14.509826 34 H 5.894292 4.218083 4.477548 4.119741 11.225393 35 H 7.448471 6.903206 6.570960 5.474429 10.937352 36 H 6.026702 4.879632 4.034413 2.564796 9.715331 37 H 10.052087 8.029084 8.068971 3.350892 7.730574 38 H 11.846389 9.943374 9.782219 4.094699 5.635358 39 H 13.955851 12.175942 11.877053 5.844899 3.487276 40 H 12.514667 11.283056 10.572301 4.860813 3.489032 41 H 10.086276 8.803296 8.125993 2.466312 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123984 43 H 4.147421 2.789975 2.085687 5.107588 12.423518 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516422 0.000000 15 C 4.651661 4.123905 2.679837 1.556810 0.000000 16 C 5.054766 5.058645 3.892842 2.587048 1.483643 17 C 5.768373 5.749547 4.984889 3.820853 2.456185 18 C 6.323593 5.872421 5.296600 4.363462 2.818346 19 C 5.754440 4.920988 4.476762 3.858978 2.417108 20 C 4.815788 3.857216 3.150640 2.663621 1.473780 21 C 5.482137 4.792814 2.596565 1.471410 1.575565 22 C 6.616660 6.176473 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080719 4.784810 4.870154 24 C 8.802691 8.378487 6.030822 4.829510 4.730003 25 C 10.203438 9.648867 7.307353 6.184193 5.974195 26 C 11.285931 10.868856 8.483706 7.328104 7.195660 27 C 12.579606 12.061598 9.687988 8.579696 8.374971 28 C 12.891498 12.166947 9.866477 8.845752 8.518961 29 C 11.965876 11.099473 8.883881 7.933789 7.525699 30 C 10.599859 9.794766 7.556456 6.563006 6.190459 31 C 14.291728 13.506365 11.228323 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149544 5.491345 4.171491 2.767694 2.225735 35 H 7.391329 6.921434 6.321635 5.349450 3.795243 36 H 5.952339 4.887293 2.759249 2.183887 2.210240 37 H 9.278939 9.327618 7.024234 5.724511 5.841908 38 H 11.210040 10.980639 8.580004 7.379454 7.366680 39 H 13.431718 13.001115 10.602616 9.474127 9.315757 40 H 12.398649 11.382412 9.272096 8.418298 7.927996 41 H 9.924909 8.984292 6.846269 5.938472 5.481018 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052074 3.624842 2.650158 22 C 3.092660 4.135020 4.649204 4.579712 3.878134 23 C 4.718202 5.569413 6.307023 6.611246 6.137378 24 C 4.833700 5.573207 6.001698 6.182350 5.779598 25 C 6.094672 6.660957 6.900978 7.105824 6.849907 26 C 7.172771 7.728069 8.082181 8.395446 8.157439 27 C 8.381277 8.833871 9.055089 9.369153 9.222075 28 C 8.656473 9.010120 9.005417 9.230138 9.168019 29 C 7.798002 8.124675 7.972076 8.083553 8.035563 30 C 6.483495 6.908588 6.851657 6.937786 6.793219 31 C 10.024057 10.306625 10.218853 10.447929 10.453126 32 H 5.582337 6.220296 6.902679 6.486650 5.656849 33 H 5.540238 6.146007 6.023061 4.903298 3.887666 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727977 37 H 5.536815 6.330122 7.157631 7.569124 7.140506 38 H 7.225980 7.856088 8.393697 8.769992 8.468471 39 H 9.246998 9.701386 9.994841 10.366160 10.219183 40 H 8.292907 8.531321 8.197509 8.227245 8.255051 41 H 5.928074 6.327248 6.119175 6.070531 5.927792 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721795 3.023000 2.507170 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449928 6.306077 5.207904 4.267767 2.792789 29 C 6.488545 5.517929 4.953506 3.764531 2.421822 30 C 5.127010 4.131789 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309963 7.333523 9.053363 9.471161 10.902314 33 H 5.002878 6.454095 8.788196 8.598618 9.772768 34 H 2.964923 3.067701 4.270523 4.687962 6.036503 35 H 4.858431 5.260361 6.671380 6.278332 6.992203 36 H 1.085505 2.130841 4.485783 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292692 4.840145 2.723315 2.734308 2.161993 39 H 8.227892 6.868872 5.068892 4.654642 3.406431 40 H 6.951300 6.156312 5.896645 4.634809 3.406415 41 H 4.470477 3.733074 4.038151 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199312 7.343155 43 H 3.081660 4.108574 6.086775 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244607 13.629705 12.757673 11.381153 33 H 11.050487 12.173450 12.159535 11.018955 9.769890 34 H 6.968434 8.247956 8.695381 7.980226 6.649341 35 H 8.122324 8.979095 8.848426 7.833040 6.838973 36 H 6.261103 7.325505 7.309321 6.224373 4.934124 37 H 2.912927 4.246636 5.282457 5.310191 4.312047 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601351 9.716025 9.741270 8.657754 7.390729 43 H 8.486311 9.700894 9.954386 9.052040 7.739509 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092842 5.545546 6.112539 0.000000 35 H 9.976232 7.940898 7.014241 4.185934 0.000000 36 H 8.628589 6.877396 4.862716 3.975740 5.102267 37 H 6.624862 9.745707 9.765944 4.961056 7.463629 38 H 4.587227 11.773288 11.260056 6.861108 8.498268 39 H 2.673160 14.057187 13.151598 9.032953 9.902314 40 H 2.673733 13.235329 11.204439 8.595483 7.992888 41 H 4.601418 10.754047 8.888975 6.245396 6.144688 42 H 11.049363 5.193823 2.567973 4.796049 6.230224 43 H 11.315233 4.804198 3.524020 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609992 2.252502 0.000000 39 H 8.324491 4.699815 2.461205 0.000000 40 H 6.547623 6.332070 4.958371 4.300149 0.000000 41 H 4.131989 4.784567 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828647 10.682499 8.926477 43 H 3.233017 6.967309 8.513309 10.567558 9.494081 41 42 43 41 H 0.000000 42 H 6.576304 0.000000 43 H 7.116869 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968355557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2735 1271. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000603 -0.000000215 -0.000000665 2 9 -0.000000436 0.000000177 0.000000413 3 9 -0.000000815 0.000001444 0.000000512 4 8 0.000000321 0.000000843 -0.000000783 5 1 0.000000262 0.000001271 -0.000000744 6 7 -0.000000495 0.000002829 -0.000000354 7 7 0.000000030 0.000002005 -0.000000713 8 7 -0.000000242 0.000001974 -0.000000562 9 7 0.000000227 -0.000000527 -0.000000097 10 7 0.000000357 -0.000003460 0.000000770 11 6 -0.000000271 0.000002379 -0.000000594 12 6 -0.000000505 0.000002401 -0.000000102 13 6 -0.000000061 0.000001476 -0.000000400 14 6 -0.000000070 0.000000924 -0.000000339 15 6 -0.000000392 0.000000716 0.000000067 16 6 -0.000000143 0.000000494 0.000000085 17 6 -0.000000379 0.000000334 0.000000474 18 6 -0.000000948 0.000000328 0.000000920 19 6 -0.000000846 0.000000943 0.000000856 20 6 -0.000000604 0.000000809 0.000000593 21 6 -0.000000092 0.000000441 -0.000000007 22 6 0.000000247 -0.000000091 -0.000000235 23 6 0.000000681 -0.000001003 -0.000000593 24 6 0.000000428 -0.000001040 -0.000000200 25 6 0.000000393 -0.000001537 0.000000094 26 6 0.000000744 -0.000002041 -0.000000175 27 6 0.000000722 -0.000002598 -0.000000005 28 6 0.000000397 -0.000002547 0.000000372 29 6 0.000000083 -0.000001988 0.000000579 30 6 0.000000088 -0.000001532 0.000000406 31 6 0.000000310 -0.000002935 0.000000855 32 1 -0.000000106 0.000002653 -0.000000867 33 1 -0.000000749 0.000002420 0.000000018 34 1 0.000000084 0.000000448 -0.000000250 35 1 -0.000000924 0.000000114 0.000001188 36 1 -0.000000235 0.000000437 0.000000089 37 1 0.000000941 -0.000001224 -0.000000762 38 1 0.000000993 -0.000001991 -0.000000485 39 1 0.000000942 -0.000002879 -0.000000098 40 1 -0.000000185 -0.000002046 0.000000965 41 1 -0.000000144 -0.000001185 0.000000579 42 1 -0.000000329 0.000001487 -0.000000105 43 1 0.000000118 0.000001493 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003460 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000048 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= -2.18D-11 DEPred=-4.64D-12 R= 4.70D+00 Trust test= 4.70D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.75345971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37470 0.62530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.475286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602468 5.320582 7.275784 2 9 0 -1.119142 7.952089 3.828795 3 9 0 3.884890 9.618815 3.853091 4 8 0 3.103368 5.632184 4.900488 5 1 0 3.261686 5.388479 3.966738 6 7 0 5.284394 7.423973 0.958195 7 7 0 4.383072 6.024204 2.473704 8 7 0 4.961323 7.076797 3.091394 9 7 0 2.044155 7.546156 8.476810 10 7 0 -0.357445 9.391261 15.466280 11 6 0 4.599609 6.279315 1.195773 12 6 0 5.489950 7.900212 2.173464 13 6 0 4.931845 7.178712 4.542063 14 6 0 3.527085 6.935586 5.058856 15 6 0 2.413304 8.014045 4.917160 16 6 0 1.054581 7.524872 4.576897 17 6 0 0.110766 8.382483 4.145528 18 6 0 0.345771 9.813734 4.261798 19 6 0 1.634923 10.188182 4.203254 20 6 0 2.660096 9.353695 4.354613 21 6 0 3.056715 7.588216 6.290877 22 6 0 2.273415 6.928334 7.355949 23 6 0 0.972414 5.537706 8.855432 24 6 0 1.307088 6.770670 9.344714 25 6 0 0.949166 7.317499 10.667128 26 6 0 0.335829 6.520296 11.642511 27 6 0 -0.003915 7.049117 12.877444 28 6 0 0.273115 8.393228 13.154181 29 6 0 0.890656 9.198558 12.191402 30 6 0 1.224789 8.659448 10.958075 31 6 0 -0.076173 8.946293 14.435024 32 1 0 4.250934 5.616882 0.416924 33 1 0 5.997911 8.817114 2.434978 34 1 0 0.823164 6.473156 4.691296 35 1 0 -0.477137 10.450479 4.580993 36 1 0 3.682841 8.380592 6.688905 37 1 0 0.394870 4.755530 9.325776 38 1 0 0.127588 5.474599 11.443623 39 1 0 -0.477699 6.429058 13.629982 40 1 0 1.103473 10.238326 12.413159 41 1 0 1.702875 9.273253 10.204051 42 1 0 5.311366 8.158828 4.820308 43 1 0 5.575014 6.403442 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119934 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826982 4.935593 4.195360 0.000000 5 H 3.702351 5.077675 4.277504 0.977930 0.000000 6 N 7.608729 7.037365 3.893117 4.848614 4.157633 7 N 5.593462 5.985597 3.882283 2.771390 1.972512 8 N 5.645823 6.187241 2.863694 2.968455 2.550571 9 N 2.567242 5.636957 5.391011 4.192290 5.145746 10 N 9.353925 11.750849 12.365894 11.736432 12.702750 11 C 6.846061 6.514222 4.327173 4.047521 3.203415 12 C 6.913804 6.813436 2.889803 4.275089 3.806546 13 C 4.691548 6.141767 2.743156 2.421475 2.515027 14 C 3.350695 4.912612 2.963378 1.379664 1.912250 15 C 3.670872 3.696830 2.423447 2.479864 2.918330 16 C 3.527473 2.338214 3.594320 2.807936 3.131738 17 C 4.625896 1.340982 3.982216 4.133978 4.350210 18 C 5.554441 2.408149 3.567968 5.049517 5.307778 19 C 5.756303 3.567239 2.347157 4.837311 5.073406 20 C 5.090954 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861279 3.279025 2.400295 3.206630 22 C 1.743978 4.999833 4.701655 2.897950 3.851570 23 C 1.714468 5.955748 7.082470 4.493492 5.400220 24 C 2.543713 6.140660 6.701859 4.926856 5.886725 25 C 3.989448 7.172406 7.768245 6.382398 7.346026 26 C 4.702340 8.075960 9.103391 7.341859 8.292114 27 C 6.078396 9.161722 10.157023 8.677254 9.634447 28 C 6.764901 9.439057 10.052724 9.151892 10.117766 29 C 6.301483 8.690580 8.869582 8.412642 9.369290 30 C 4.984971 7.537971 7.647047 7.027642 7.982919 31 C 8.198679 10.703659 11.318994 10.583013 11.549215 32 H 7.358405 6.777298 5.287409 4.628119 3.692148 33 H 7.414787 7.303659 2.668076 4.959929 4.646370 34 H 2.935186 2.589151 4.468995 2.439329 2.765484 35 H 6.156500 2.686991 4.499865 6.011494 6.322970 36 H 3.746470 5.605612 3.100946 3.329860 4.066978 37 H 2.445413 6.536592 8.110615 5.261906 6.110528 38 H 4.423785 8.104191 9.429105 7.189765 8.107639 39 H 6.777289 9.939535 11.171139 9.469061 10.413650 40 H 7.129224 9.157413 9.021909 9.036390 9.976018 41 H 4.920207 7.095995 6.724232 6.583809 7.511687 42 H 5.276450 6.509782 2.258740 3.356428 3.550296 43 H 4.720330 6.964686 3.799635 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619982 6.142709 0.000000 10 N 15.690286 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088108 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192429 14.598432 13 C 3.609509 2.431492 1.454543 4.894487 12.337361 14 C 4.487992 2.871645 2.438829 3.775485 11.376923 15 C 4.925926 3.716172 3.271736 3.609197 10.993530 16 C 5.567449 4.213582 4.203584 4.023560 11.138038 17 C 6.151768 5.158399 5.132633 4.816373 11.375248 18 C 6.404275 5.818730 5.492175 5.078656 11.234474 19 C 5.611585 5.280377 4.688484 5.040938 11.465617 20 C 4.705998 4.194279 3.475001 4.543026 11.514169 21 C 5.781610 4.333147 3.758426 2.409430 9.954672 22 C 7.088223 5.394852 5.043146 1.300228 8.874959 23 C 9.193341 7.252291 7.176652 2.307781 7.766706 24 C 9.304808 7.565029 7.249218 1.377644 6.863799 25 C 10.633387 8.977557 8.575960 2.459426 5.388838 26 C 11.809298 10.034606 9.737889 3.740645 4.831591 27 C 13.045123 11.337280 10.973656 4.879264 3.508944 28 C 13.220985 11.686600 11.179086 5.072663 2.596050 29 C 12.191760 10.803109 10.192269 4.226013 3.509945 30 C 10.862983 9.428883 8.851618 2.840327 4.833521 31 C 14.583485 13.095673 12.551865 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129342 7.331525 14.509825 34 H 5.894291 4.218082 4.477547 4.119741 11.225393 35 H 7.448466 6.903203 6.570958 5.474432 10.937355 36 H 6.026701 4.879632 4.034412 2.564796 9.715331 37 H 10.052087 8.029084 8.068971 3.350892 7.730573 38 H 11.846388 9.943373 9.782217 4.094698 5.635359 39 H 13.955850 12.175942 11.877052 5.844898 3.487276 40 H 12.514667 11.283057 10.572302 4.860814 3.489032 41 H 10.086276 8.803297 8.125995 2.466313 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123985 43 H 4.147421 2.789974 2.085687 5.107589 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516422 0.000000 15 C 4.651660 4.123904 2.679837 1.556811 0.000000 16 C 5.054763 5.058643 3.892841 2.587048 1.483643 17 C 5.768370 5.749543 4.984888 3.820853 2.456185 18 C 6.323589 5.872418 5.296599 4.363462 2.818346 19 C 5.754437 4.920985 4.476762 3.858978 2.417108 20 C 4.815786 3.857214 3.150640 2.663621 1.473780 21 C 5.482137 4.792814 2.596566 1.471410 1.575565 22 C 6.616659 6.176472 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080719 4.784810 4.870154 24 C 8.802691 8.378486 6.030822 4.829510 4.730003 25 C 10.203437 9.648866 7.307353 6.184193 5.974195 26 C 11.285931 10.868854 8.483704 7.328103 7.195661 27 C 12.579606 12.061597 9.687987 8.579695 8.374972 28 C 12.891497 12.166946 9.866478 8.845752 8.518961 29 C 11.965876 11.099473 8.883883 7.933790 7.525698 30 C 10.599858 9.794766 7.556458 6.563007 6.190458 31 C 14.291728 13.506364 11.228324 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065694 4.433459 34 H 5.149543 5.491344 4.171491 2.767694 2.225735 35 H 7.391325 6.921430 6.321635 5.349451 3.795243 36 H 5.952339 4.887292 2.759250 2.183887 2.210240 37 H 9.278939 9.327617 7.024234 5.724511 5.841908 38 H 11.210039 10.980637 8.580001 7.379452 7.366682 39 H 13.431718 13.001113 10.602614 9.474126 9.315758 40 H 12.398649 11.382413 9.272099 8.418299 7.927994 41 H 9.924909 8.984293 6.846273 5.938473 5.481016 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897863 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052075 3.624843 2.650158 22 C 3.092660 4.135022 4.649206 4.579713 3.878133 23 C 4.718203 5.569415 6.307025 6.611248 6.137378 24 C 4.833701 5.573209 6.001700 6.182352 5.779598 25 C 6.094673 6.660959 6.900980 7.105826 6.849907 26 C 7.172774 7.728075 8.082187 8.395450 8.157440 27 C 8.381280 8.833877 9.055095 9.369157 9.222076 28 C 8.656474 9.010122 9.005419 9.230140 9.168019 29 C 7.798000 8.124672 7.972074 8.083552 8.035562 30 C 6.483493 6.908586 6.851655 6.937784 6.793217 31 C 10.024057 10.306627 10.218855 10.447931 10.453125 32 H 5.582335 6.220291 6.902675 6.486647 5.656848 33 H 5.540236 6.146004 6.023057 4.903295 3.887664 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368155 3.693212 2.727976 37 H 5.536816 6.330125 7.157633 7.569126 7.140506 38 H 7.225986 7.856097 8.393706 8.769998 8.468473 39 H 9.247002 9.701393 9.994849 10.366166 10.219184 40 H 8.292903 8.531316 8.197504 8.227242 8.255048 41 H 5.928068 6.327241 6.119168 6.070526 5.927788 42 H 4.310611 5.248961 5.263818 4.244440 2.945133 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507170 1.401102 27 C 7.282923 5.973921 4.406151 3.778419 2.421960 28 C 7.449928 6.306077 5.207904 4.267767 2.792789 29 C 6.488545 5.517930 4.953506 3.764531 2.421822 30 C 5.127011 4.131790 3.772277 2.485396 1.400516 31 C 8.830997 7.726967 6.621921 5.705962 4.230996 32 H 6.309963 7.333523 9.053363 9.471160 10.902314 33 H 5.002877 6.454094 8.788195 8.598617 9.772767 34 H 2.964922 3.067701 4.270523 4.687962 6.036502 35 H 4.858432 5.260363 6.671384 6.278335 6.992206 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723315 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654642 3.406431 40 H 6.951301 6.156313 5.896645 4.634809 3.406415 41 H 4.470478 3.733075 4.038150 2.675450 2.146507 42 H 2.751658 4.144001 6.479121 6.199312 7.343155 43 H 3.081661 4.108574 6.086775 6.124488 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757673 11.381152 33 H 11.050485 12.173448 12.159535 11.018955 9.769890 34 H 6.968437 8.247958 8.695381 7.980224 6.649338 35 H 8.122332 8.979103 8.848429 7.833039 6.838971 36 H 6.261102 7.325504 7.309321 6.224375 4.934125 37 H 2.912928 4.246636 5.282457 5.310190 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601349 9.716024 9.741270 8.657756 7.390732 43 H 8.486309 9.700893 9.954388 9.052045 7.739514 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092841 5.545544 6.112538 0.000000 35 H 9.976235 7.940893 7.014237 4.185934 0.000000 36 H 8.628590 6.877396 4.862715 3.975739 5.102268 37 H 6.624861 9.745707 9.765943 4.961057 7.463632 38 H 4.587228 11.773288 11.260053 6.861112 8.498280 39 H 2.673160 14.057187 13.151595 9.032956 9.902325 40 H 2.673733 13.235328 11.204440 8.595478 7.992882 41 H 4.601418 10.754046 8.888976 6.245390 6.144680 42 H 11.049364 5.193823 2.567973 4.796049 6.230225 43 H 11.315234 4.804198 3.524021 4.760385 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609989 2.252504 0.000000 39 H 8.324490 4.699815 2.461205 0.000000 40 H 6.547626 6.332069 4.958371 4.300149 0.000000 41 H 4.131992 4.784566 4.295095 4.957959 2.484111 42 H 2.488559 7.486896 8.828643 10.682497 8.926481 43 H 3.233018 6.967308 8.513304 10.567555 9.494087 41 42 43 41 H 0.000000 42 H 6.576309 0.000000 43 H 7.116876 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968673553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3153 487. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000584 -0.000000295 -0.000000703 2 9 -0.000000330 0.000000190 0.000000442 3 9 -0.000000749 0.000001435 0.000000480 4 8 0.000000299 0.000000913 -0.000000705 5 1 0.000000292 0.000001234 -0.000000852 6 7 -0.000000520 0.000002691 -0.000000304 7 7 -0.000000054 0.000001977 -0.000000750 8 7 -0.000000232 0.000001993 -0.000000329 9 7 0.000000135 -0.000000552 0.000000054 10 7 0.000000335 -0.000003421 0.000000855 11 6 -0.000000176 0.000002531 -0.000000696 12 6 -0.000000516 0.000002372 -0.000000315 13 6 -0.000000129 0.000001461 -0.000000380 14 6 0.000000017 0.000000922 -0.000000390 15 6 -0.000000216 0.000000679 0.000000180 16 6 -0.000000256 0.000000493 0.000000062 17 6 -0.000000513 0.000000412 0.000000427 18 6 -0.000000714 0.000000444 0.000000910 19 6 -0.000000966 0.000000654 0.000000922 20 6 -0.000000767 0.000001072 0.000000492 21 6 -0.000000089 0.000000439 -0.000000122 22 6 0.000000209 -0.000000127 -0.000000191 23 6 0.000000714 -0.000000904 -0.000000567 24 6 0.000000442 -0.000001007 -0.000000194 25 6 0.000000430 -0.000001533 0.000000001 26 6 0.000000682 -0.000001995 -0.000000169 27 6 0.000000681 -0.000002389 0.000000053 28 6 0.000000366 -0.000002506 0.000000492 29 6 0.000000074 -0.000002112 0.000000724 30 6 0.000000124 -0.000001563 0.000000466 31 6 0.000000413 -0.000003105 0.000000480 32 1 -0.000000104 0.000002656 -0.000000821 33 1 -0.000000726 0.000002439 0.000000059 34 1 0.000000069 0.000000337 -0.000000234 35 1 -0.000000937 0.000000084 0.000001185 36 1 -0.000000205 0.000000478 0.000000131 37 1 0.000000938 -0.000001234 -0.000000760 38 1 0.000000938 -0.000002002 -0.000000515 39 1 0.000000910 -0.000002854 -0.000000162 40 1 -0.000000133 -0.000002090 0.000000963 41 1 -0.000000096 -0.000001203 0.000000596 42 1 -0.000000346 0.000001492 -0.000000106 43 1 0.000000122 0.000001492 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 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= 1.73D-11 DEPred=-6.48D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.99366045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62096 0.37904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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-0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 YES Predicted change in Energy=-2.904679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602466 5.320583 7.275782 2 9 0 -1.119144 7.952088 3.828799 3 9 0 3.884885 9.618815 3.853085 4 8 0 3.103370 5.632185 4.900488 5 1 0 3.261689 5.388479 3.966738 6 7 0 5.284397 7.423971 0.958195 7 7 0 4.383076 6.024203 2.473705 8 7 0 4.961325 7.076798 3.091394 9 7 0 2.044156 7.546155 8.476810 10 7 0 -0.357443 9.391261 15.466280 11 6 0 4.599614 6.279312 1.195774 12 6 0 5.489951 7.900212 2.173463 13 6 0 4.931845 7.178714 4.542063 14 6 0 3.527085 6.935587 5.058855 15 6 0 2.413303 8.014044 4.917159 16 6 0 1.054580 7.524871 4.576896 17 6 0 0.110764 8.382482 4.145531 18 6 0 0.345768 9.813733 4.261803 19 6 0 1.634919 10.188181 4.203256 20 6 0 2.660094 9.353695 4.354612 21 6 0 3.056714 7.588216 6.290876 22 6 0 2.273414 6.928334 7.355949 23 6 0 0.972412 5.537707 8.855431 24 6 0 1.307088 6.770670 9.344713 25 6 0 0.949166 7.317499 10.667128 26 6 0 0.335825 6.520298 11.642509 27 6 0 -0.003919 7.049119 12.877442 28 6 0 0.273116 8.393228 13.154181 29 6 0 0.890662 9.198557 12.191404 30 6 0 1.224794 8.659447 10.958077 31 6 0 -0.076172 8.946293 14.435024 32 1 0 4.250941 5.616877 0.416926 33 1 0 5.997910 8.817116 2.434977 34 1 0 0.823164 6.473155 4.691294 35 1 0 -0.477140 10.450477 4.581001 36 1 0 3.682839 8.380593 6.688904 37 1 0 0.394868 4.755531 9.325775 38 1 0 0.127580 5.474601 11.443620 39 1 0 -0.477706 6.429060 13.629979 40 1 0 1.103482 10.238323 12.413162 41 1 0 1.702884 9.273251 10.204054 42 1 0 5.311364 8.158832 4.820307 43 1 0 5.575014 6.403446 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119929 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826983 4.935595 4.195360 0.000000 5 H 3.702352 5.077679 4.277504 0.977930 0.000000 6 N 7.608729 7.037372 3.893117 4.848613 4.157632 7 N 5.593463 5.985604 3.882284 2.771390 1.972512 8 N 5.645824 6.187245 2.863695 2.968455 2.550570 9 N 2.567242 5.636955 5.391014 4.192290 5.145747 10 N 9.353925 11.750845 12.365897 11.736432 12.702750 11 C 6.846062 6.514231 4.327173 4.047521 3.203415 12 C 6.913804 6.813440 2.889803 4.275089 3.806546 13 C 4.691549 6.141769 2.743157 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918331 16 C 3.527470 2.338214 3.594320 2.807937 3.131740 17 C 4.625892 1.340982 3.982215 4.133980 4.350213 18 C 5.554436 2.408149 3.567968 5.049518 5.307781 19 C 5.756299 3.567239 2.347157 4.837311 5.073408 20 C 5.090953 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743978 4.999831 4.701657 2.897950 3.851570 23 C 1.714468 5.955743 7.082472 4.493493 5.400220 24 C 2.543713 6.140656 6.701862 4.926856 5.886726 25 C 3.989448 7.172402 7.768248 6.382399 7.346027 26 C 4.702340 8.075953 9.103393 7.341859 8.292115 27 C 6.078396 9.161715 10.157025 8.677254 9.634447 28 C 6.764901 9.439054 10.052727 9.151892 10.117766 29 C 6.301483 8.690579 8.869586 8.412642 9.369290 30 C 4.984971 7.537971 7.647050 7.027641 7.982919 31 C 8.198679 10.703655 11.318996 10.583013 11.549215 32 H 7.358405 6.777308 5.287410 4.628119 3.692147 33 H 7.414787 7.303661 2.668075 4.959929 4.646369 34 H 2.935185 2.589151 4.468994 2.439330 2.765485 35 H 6.156494 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605610 3.100949 3.329860 4.066978 37 H 2.445413 6.536586 8.110616 5.261907 6.110529 38 H 4.423786 8.104181 9.429107 7.189765 8.107640 39 H 6.777290 9.939527 11.171141 9.469062 10.413651 40 H 7.129224 9.157414 9.021913 9.036390 9.976018 41 H 4.920207 7.095998 6.724236 6.583809 7.511687 42 H 5.276451 6.509782 2.258741 3.356428 3.550296 43 H 4.720332 6.964688 3.799636 2.590053 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619982 6.142709 0.000000 10 N 15.690287 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192429 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337359 14 C 4.487992 2.871645 2.438829 3.775485 11.376923 15 C 4.925927 3.716174 3.271737 3.609197 10.993530 16 C 5.567452 4.213586 4.203586 4.023561 11.138038 17 C 6.151774 5.158405 5.132636 4.816371 11.375245 18 C 6.404283 5.818737 5.492179 5.078653 11.234468 19 C 5.611592 5.280382 4.688487 5.040936 11.465613 20 C 4.706001 4.194282 3.475002 4.543027 11.514169 21 C 5.781611 4.333148 3.758426 2.409430 9.954671 22 C 7.088224 5.394853 5.043146 1.300228 8.874959 23 C 9.193342 7.252292 7.176652 2.307781 7.766706 24 C 9.304809 7.565030 7.249218 1.377644 6.863799 25 C 10.633388 8.977557 8.575960 2.459426 5.388838 26 C 11.809299 10.034607 9.737890 3.740646 4.831591 27 C 13.045123 11.337281 10.973657 4.879264 3.508944 28 C 13.220985 11.686600 11.179086 5.072663 2.596050 29 C 12.191761 10.803109 10.192268 4.226013 3.509945 30 C 10.862983 9.428883 8.851617 2.840327 4.833520 31 C 14.583486 13.095673 12.551865 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185371 33 H 2.151938 3.226384 2.129342 7.331525 14.509825 34 H 5.894292 4.218084 4.477548 4.119743 11.225395 35 H 7.448474 6.903210 6.570961 5.474426 10.937347 36 H 6.026702 4.879633 4.034413 2.564796 9.715331 37 H 10.052087 8.029085 8.068972 3.350892 7.730574 38 H 11.846389 9.943374 9.782218 4.094699 5.635358 39 H 13.955851 12.175942 11.877053 5.844899 3.487276 40 H 12.514667 11.283057 10.572301 4.860813 3.489032 41 H 10.086276 8.803298 8.125993 2.466312 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123984 43 H 4.147421 2.789974 2.085687 5.107587 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620612 1.516422 0.000000 15 C 4.651662 4.123904 2.679837 1.556810 0.000000 16 C 5.054767 5.058645 3.892842 2.587049 1.483643 17 C 5.768377 5.749547 4.984889 3.820853 2.456185 18 C 6.323597 5.872422 5.296600 4.363461 2.818346 19 C 5.754444 4.920989 4.476762 3.858978 2.417108 20 C 4.815790 3.857216 3.150640 2.663621 1.473780 21 C 5.482138 4.792814 2.596565 1.471410 1.575565 22 C 6.616660 6.176472 3.879162 2.616941 2.673206 23 C 8.507463 8.404658 6.080720 4.784810 4.870154 24 C 8.802692 8.378487 6.030822 4.829510 4.730003 25 C 10.203438 9.648866 7.307353 6.184193 5.974196 26 C 11.285932 10.868855 8.483705 7.328104 7.195660 27 C 12.579607 12.061597 9.687988 8.579696 8.374972 28 C 12.891498 12.166946 9.866477 8.845752 8.518962 29 C 11.965877 11.099473 8.883881 7.933789 7.525699 30 C 10.599859 9.794766 7.556456 6.563006 6.190459 31 C 14.291729 13.506364 11.228323 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879598 5.419910 33 H 3.151397 1.080335 2.874138 4.065694 4.433459 34 H 5.149545 5.491344 4.171491 2.767694 2.225735 35 H 7.391334 6.921435 6.321634 5.349450 3.795243 36 H 5.952340 4.887292 2.759249 2.183887 2.210240 37 H 9.278939 9.327618 7.024235 5.724511 5.841907 38 H 11.210040 10.980638 8.580002 7.379453 7.366681 39 H 13.431719 13.001114 10.602614 9.474127 9.315758 40 H 12.398650 11.382412 9.272096 8.418299 7.927996 41 H 9.924910 8.984292 6.846270 5.938472 5.481018 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897863 3.170904 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052072 3.624841 2.650158 22 C 3.092660 4.135019 4.649202 4.579711 3.878133 23 C 4.718202 5.569411 6.307020 6.611244 6.137377 24 C 4.833700 5.573206 6.001695 6.182349 5.779598 25 C 6.094673 6.660956 6.900975 7.105822 6.849907 26 C 7.172772 7.728070 8.082180 8.395445 8.157439 27 C 8.381278 8.833872 9.055088 9.369152 9.222075 28 C 8.656474 9.010119 9.005414 9.230136 9.168019 29 C 7.798001 8.124672 7.972071 8.083550 8.035563 30 C 6.483494 6.908585 6.851653 6.937783 6.793218 31 C 10.024057 10.306624 10.218850 10.447927 10.453125 32 H 5.582340 6.220301 6.902685 6.486655 5.656852 33 H 5.540237 6.146006 6.023059 4.903297 3.887664 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368152 3.693210 2.727976 37 H 5.536814 6.330120 7.157627 7.569122 7.140505 38 H 7.225982 7.856090 8.393697 8.769992 8.468472 39 H 9.247000 9.701387 9.994841 10.366160 10.219183 40 H 8.292906 8.531317 8.197503 8.227241 8.255049 41 H 5.928072 6.327244 6.119169 6.070526 5.927790 42 H 4.310610 5.248960 5.263816 4.244438 2.945132 43 H 4.673816 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721795 3.023001 2.507170 1.401102 27 C 7.282923 5.973921 4.406151 3.778419 2.421960 28 C 7.449927 6.306077 5.207904 4.267767 2.792789 29 C 6.488545 5.517930 4.953506 3.764531 2.421822 30 C 5.127010 4.131789 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309964 7.333524 9.053364 9.471162 10.902315 33 H 5.002877 6.454094 8.788195 8.598617 9.772767 34 H 2.964923 3.067702 4.270523 4.687964 6.036504 35 H 4.858429 5.260359 6.671376 6.278328 6.992199 36 H 1.085505 2.130841 4.485784 3.910162 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292692 4.840144 2.723315 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654642 3.406431 40 H 6.951301 6.156312 5.896645 4.634809 3.406415 41 H 4.470477 3.733074 4.038150 2.675450 2.146507 42 H 2.751657 4.144000 6.479122 6.199312 7.343154 43 H 3.081660 4.108573 6.086775 6.124487 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629706 12.757674 11.381154 33 H 11.050486 12.173449 12.159534 11.018954 9.769889 34 H 6.968437 8.247959 8.695383 7.980227 6.649341 35 H 8.122322 8.979093 8.848422 7.833034 6.838967 36 H 6.261103 7.325504 7.309321 6.224373 4.934124 37 H 2.912927 4.246636 5.282457 5.310191 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601350 9.716024 9.741269 8.657754 7.390730 43 H 8.486309 9.700892 9.954385 9.052041 7.739510 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092843 5.545547 6.112537 0.000000 35 H 9.976227 7.940904 7.014239 4.185935 0.000000 36 H 8.628589 6.877397 4.862716 3.975740 5.102264 37 H 6.624862 9.745707 9.765943 4.961056 7.463624 38 H 4.587227 11.773289 11.260054 6.861111 8.498268 39 H 2.673160 14.057188 13.151596 9.032956 9.902313 40 H 2.673733 13.235330 11.204439 8.595483 7.992880 41 H 4.601418 10.754048 8.888975 6.245395 6.144680 42 H 11.049362 5.193823 2.567973 4.796049 6.230223 43 H 11.315232 4.804198 3.524021 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609991 2.252504 0.000000 39 H 8.324490 4.699815 2.461205 0.000000 40 H 6.547624 6.332070 4.958371 4.300149 0.000000 41 H 4.131990 4.784566 4.295095 4.957959 2.484111 42 H 2.488559 7.486897 8.828645 10.682498 8.926478 43 H 3.233017 6.967310 8.513306 10.567556 9.494082 41 42 43 41 H 0.000000 42 H 6.576305 0.000000 43 H 7.116870 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968246233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2475 2406. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000621 -0.000000286 -0.000000688 2 9 -0.000000348 0.000000173 0.000000422 3 9 -0.000000726 0.000001439 0.000000509 4 8 0.000000300 0.000000900 -0.000000723 5 1 0.000000273 0.000001240 -0.000000835 6 7 -0.000000537 0.000002716 -0.000000337 7 7 -0.000000071 0.000001994 -0.000000737 8 7 -0.000000216 0.000001956 -0.000000378 9 7 0.000000135 -0.000000526 0.000000006 10 7 0.000000340 -0.000003424 0.000000862 11 6 -0.000000203 0.000002535 -0.000000675 12 6 -0.000000474 0.000002366 -0.000000257 13 6 -0.000000124 0.000001481 -0.000000370 14 6 0.000000030 0.000000917 -0.000000351 15 6 -0.000000259 0.000000689 0.000000153 16 6 -0.000000241 0.000000470 0.000000100 17 6 -0.000000487 0.000000485 0.000000432 18 6 -0.000000743 0.000000375 0.000000878 19 6 -0.000000992 0.000000704 0.000000890 20 6 -0.000000752 0.000001035 0.000000544 21 6 -0.000000052 0.000000431 -0.000000118 22 6 0.000000178 -0.000000116 -0.000000201 23 6 0.000000701 -0.000000940 -0.000000558 24 6 0.000000447 -0.000001017 -0.000000229 25 6 0.000000421 -0.000001537 0.000000016 26 6 0.000000698 -0.000002031 -0.000000121 27 6 0.000000736 -0.000002334 0.000000081 28 6 0.000000355 -0.000002486 0.000000534 29 6 -0.000000006 -0.000002132 0.000000768 30 6 0.000000101 -0.000001506 0.000000459 31 6 0.000000429 -0.000003138 0.000000383 32 1 -0.000000121 0.000002663 -0.000000832 33 1 -0.000000717 0.000002430 0.000000052 34 1 0.000000071 0.000000367 -0.000000227 35 1 -0.000000925 0.000000085 0.000001162 36 1 -0.000000209 0.000000469 0.000000120 37 1 0.000000948 -0.000001240 -0.000000758 38 1 0.000000973 -0.000002013 -0.000000509 39 1 0.000000946 -0.000002871 -0.000000161 40 1 -0.000000160 -0.000002089 0.000000935 41 1 -0.000000122 -0.000001195 0.000000576 42 1 -0.000000338 0.000001479 -0.000000109 43 1 0.000000121 0.000001486 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000039 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= 3.64D-12 DEPred=-2.90D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.75599925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000020 0.000004 NO Predicted change in Energy=-9.524217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602474 5.320577 7.275788 2 9 0 -1.119132 7.952096 3.828787 3 9 0 3.884907 9.618814 3.853111 4 8 0 3.103365 5.632181 4.900489 5 1 0 3.261677 5.388479 3.966736 6 7 0 5.284381 7.423983 0.958195 7 7 0 4.383053 6.024212 2.473698 8 7 0 4.961318 7.076795 3.091393 9 7 0 2.044157 7.546153 8.476812 10 7 0 -0.357456 9.391266 15.466274 11 6 0 4.599586 6.279329 1.195768 12 6 0 5.489949 7.900211 2.173466 13 6 0 4.931848 7.178700 4.542063 14 6 0 3.527088 6.935581 5.058859 15 6 0 2.413310 8.014044 4.917165 16 6 0 1.054587 7.524875 4.576899 17 6 0 0.110776 8.382488 4.145524 18 6 0 0.345785 9.813738 4.261793 19 6 0 1.634937 10.188183 4.203253 20 6 0 2.660108 9.353694 4.354621 21 6 0 3.056721 7.588210 6.290880 22 6 0 2.273418 6.928329 7.355952 23 6 0 0.972418 5.537703 8.855436 24 6 0 1.307089 6.770667 9.344716 25 6 0 0.949165 7.317498 10.667129 26 6 0 0.335849 6.520290 11.642520 27 6 0 -0.003898 7.049113 12.877452 28 6 0 0.273108 8.393230 13.154178 29 6 0 0.890629 9.198566 12.191391 30 6 0 1.224765 8.659454 10.958066 31 6 0 -0.076183 8.946297 14.435019 32 1 0 4.250900 5.616906 0.416916 33 1 0 5.997920 8.817106 2.434983 34 1 0 0.823166 6.473160 4.691301 35 1 0 -0.477124 10.450486 4.580983 36 1 0 3.682849 8.380585 6.688909 37 1 0 0.394873 4.755527 9.325780 38 1 0 0.127629 5.474587 11.443641 39 1 0 -0.477664 6.429049 13.629997 40 1 0 1.103427 10.238339 12.413140 41 1 0 1.702835 9.273264 10.204035 42 1 0 5.311377 8.158812 4.820312 43 1 0 5.575012 6.403422 4.967570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119946 0.000000 3 F 5.949711 5.274366 0.000000 4 O 2.826981 4.935588 4.195360 0.000000 5 H 3.702350 5.077661 4.277506 0.977930 0.000000 6 N 7.608728 7.037342 3.893117 4.848615 4.157635 7 N 5.593460 5.985570 3.882280 2.771390 1.972512 8 N 5.645822 6.187227 2.863693 2.968455 2.550572 9 N 2.567242 5.636960 5.391001 4.192290 5.145746 10 N 9.353924 11.750850 12.365879 11.736432 12.702748 11 C 6.846060 6.514190 4.327170 4.047522 3.203417 12 C 6.913803 6.813423 2.889804 4.275090 3.806549 13 C 4.691546 6.141763 2.743154 2.421474 2.515028 14 C 3.350695 4.912610 2.963376 1.379664 1.912250 15 C 3.670875 3.696829 2.423447 2.479863 2.918327 16 C 3.527480 2.338213 3.594323 2.807934 3.131730 17 C 4.625907 1.340982 3.982219 4.133975 4.350199 18 C 5.554452 2.408149 3.567969 5.049515 5.307768 19 C 5.756311 3.567240 2.347157 4.837311 5.073400 20 C 5.090957 4.064927 1.349790 3.787361 4.029301 21 C 2.868282 4.861282 3.279018 2.400294 3.206629 22 C 1.743978 4.999839 4.701648 2.897950 3.851569 23 C 1.714468 5.955760 7.082465 4.493492 5.400219 24 C 2.543713 6.140667 6.701850 4.926856 5.886724 25 C 3.989448 7.172412 7.768234 6.382399 7.346026 26 C 4.702340 8.075981 9.103381 7.341858 8.292113 27 C 6.078396 9.161739 10.157012 8.677253 9.634446 28 C 6.764900 9.439060 10.052710 9.151893 10.117765 29 C 6.301482 8.690568 8.869567 8.412643 9.369290 30 C 4.984971 7.537959 7.647032 7.027643 7.982918 31 C 8.198678 10.703660 11.318979 10.583013 11.549214 32 H 7.358404 6.777257 5.287406 4.628120 3.692149 33 H 7.414787 7.303654 2.668080 4.959930 4.646373 34 H 2.935191 2.589151 4.468999 2.439327 2.765477 35 H 6.156514 2.686991 4.499865 6.011492 6.322961 36 H 3.746470 5.605615 3.100933 3.329860 4.066978 37 H 2.445413 6.536605 8.110610 5.261906 6.110528 38 H 4.423786 8.104225 9.429098 7.189763 8.107637 39 H 6.777290 9.939561 11.171129 9.469060 10.413649 40 H 7.129223 9.157390 9.021892 9.036392 9.976018 41 H 4.920207 7.095969 6.724215 6.583811 7.511687 42 H 5.276448 6.509785 2.258739 3.356428 3.550297 43 H 4.720326 6.964680 3.799634 2.590048 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188015 6.619979 6.142708 0.000000 10 N 15.690281 14.234343 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819761 15.424130 12 C 1.321338 2.198802 1.341661 7.192428 14.598430 13 C 3.609509 2.431492 1.454543 4.894490 12.337365 14 C 4.487991 2.871642 2.438827 3.775485 11.376923 15 C 4.925918 3.716161 3.271731 3.609194 10.993525 16 C 5.567437 4.213565 4.203576 4.023559 11.138033 17 C 6.151747 5.158374 5.132620 4.816375 11.375248 18 C 6.404251 5.818705 5.492162 5.078661 11.234475 19 C 5.611564 5.280356 4.688474 5.040941 11.465616 20 C 4.705987 4.194266 3.474994 4.543023 11.514163 21 C 5.781607 4.333143 3.758425 2.409430 9.954671 22 C 7.088221 5.394849 5.043145 1.300228 8.874958 23 C 9.193340 7.252290 7.176651 2.307781 7.766705 24 C 9.304806 7.565027 7.249217 1.377644 6.863799 25 C 10.633383 8.977555 8.575960 2.459426 5.388838 26 C 11.809295 10.034603 9.737887 3.740644 4.831591 27 C 13.045119 11.337278 10.973654 4.879263 3.508944 28 C 13.220980 11.686597 11.179086 5.072663 2.596050 29 C 12.191756 10.803107 10.192271 4.226014 3.509944 30 C 10.862978 9.428881 8.851621 2.840328 4.833520 31 C 14.583480 13.095670 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576342 16.185362 33 H 2.151938 3.226384 2.129343 7.331525 14.509825 34 H 5.894284 4.218070 4.477542 4.119737 11.225385 35 H 7.448439 6.903178 6.570945 5.474440 10.937360 36 H 6.026697 4.879629 4.034411 2.564798 9.715333 37 H 10.052086 8.029083 8.068971 3.350892 7.730572 38 H 11.846384 9.943370 9.782212 4.094696 5.635358 39 H 13.955846 12.175939 11.877049 5.844897 3.487276 40 H 12.514662 11.283055 10.572306 4.860815 3.489031 41 H 10.086272 8.803296 8.125999 2.466315 5.652423 42 H 3.931495 3.305284 2.069411 4.941667 12.123990 43 H 4.147421 2.789976 2.085687 5.107597 12.423533 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062560 3.620611 1.516421 0.000000 15 C 4.651649 4.123900 2.679838 1.556811 0.000000 16 C 5.054746 5.058637 3.892840 2.587047 1.483643 17 C 5.768341 5.749531 4.984885 3.820852 2.456185 18 C 6.323558 5.872404 5.296598 4.363461 2.818346 19 C 5.754412 4.920973 4.476762 3.858979 2.417109 20 C 4.815771 3.857208 3.150640 2.663621 1.473780 21 C 5.482132 4.792812 2.596567 1.471410 1.575565 22 C 6.616656 6.176471 3.879163 2.616941 2.673206 23 C 8.507460 8.404657 6.080719 4.784810 4.870155 24 C 8.802687 8.378485 6.030824 4.829510 4.730001 25 C 10.203433 9.648865 7.307356 6.184193 5.974193 26 C 11.285928 10.868851 8.483702 7.328102 7.195662 27 C 12.579602 12.061594 9.687987 8.579694 8.374972 28 C 12.891492 12.166945 9.866482 8.845752 8.518957 29 C 11.965870 11.099473 8.883892 7.933791 7.525691 30 C 10.599853 9.794767 7.556467 6.563008 6.190450 31 C 14.291722 13.506362 11.228328 10.243971 9.882116 32 H 1.080276 3.135951 4.463152 4.879594 5.419894 33 H 3.151397 1.080335 2.874138 4.065694 4.433460 34 H 5.149531 5.491342 4.171489 2.767694 2.225734 35 H 7.391293 6.921416 6.321634 5.349451 3.795243 36 H 5.952334 4.887289 2.759252 2.183887 2.210240 37 H 9.278938 9.327617 7.024234 5.724511 5.841909 38 H 11.210036 10.980632 8.579994 7.379449 7.366686 39 H 13.431714 13.001109 10.602610 9.474124 9.315760 40 H 12.398643 11.382414 9.272112 8.418302 7.927984 41 H 9.924902 8.984295 6.846287 5.938476 5.481004 42 H 4.144445 2.665438 1.087237 2.176439 2.903297 43 H 3.897865 3.170904 1.093514 2.117904 3.548662 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363670 1.343708 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729882 4.052079 3.624847 2.650158 22 C 3.092661 4.135027 4.649213 4.579718 3.878133 23 C 4.718208 5.569425 6.307036 6.611256 6.137379 24 C 4.833701 5.573215 6.001707 6.182357 5.779596 25 C 6.094671 6.660963 6.900986 7.105829 6.849903 26 C 7.172781 7.728091 8.082205 8.395461 8.157440 27 C 8.381284 8.833890 9.055110 9.369166 9.222075 28 C 8.656470 9.010123 9.005423 9.230140 9.168013 29 C 7.797988 8.124662 7.972065 8.083544 8.035552 30 C 6.483481 6.908575 6.851646 6.937777 6.793207 31 C 10.024052 10.306626 10.218858 10.447930 10.453119 32 H 5.582313 6.220257 6.902638 6.486616 5.656830 33 H 5.540236 6.146000 6.023051 4.903290 3.887664 34 H 1.082934 2.109717 3.401739 3.833870 3.432956 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385033 4.368160 3.693215 2.727974 37 H 5.536821 6.330135 7.157645 7.569134 7.140508 38 H 7.226000 7.856124 8.393734 8.770016 8.468478 39 H 9.247011 9.701413 9.994871 10.366179 10.219186 40 H 8.292886 8.531296 8.197486 8.227227 8.255034 41 H 5.928048 6.327218 6.119145 6.070508 5.927772 42 H 4.310614 5.248964 5.263823 4.244446 2.945138 43 H 4.673812 5.869441 6.282769 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097840 4.721794 3.023002 2.507170 1.401102 27 C 7.282921 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127012 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726966 6.621921 5.705962 4.230996 32 H 6.309957 7.333518 9.053361 9.471156 10.902309 33 H 5.002877 6.454094 8.788195 8.598617 9.772767 34 H 2.964922 3.067700 4.270524 4.687960 6.036498 35 H 4.858439 5.260373 6.671398 6.278346 6.992216 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292688 4.840142 2.723317 2.734308 2.161993 39 H 8.227890 6.868870 5.068893 4.654641 3.406431 40 H 6.951303 6.156313 5.896644 4.634809 3.406415 41 H 4.470480 3.733076 4.038149 2.675450 2.146507 42 H 2.751660 4.144002 6.479121 6.199314 7.343158 43 H 3.081665 4.108578 6.086776 6.124494 7.397226 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723432 32 H 11.923000 13.244602 13.629698 12.757664 11.381144 33 H 11.050482 12.173446 12.159535 11.018958 9.769893 34 H 6.968440 8.247959 8.695374 7.980210 6.649324 35 H 8.122357 8.979125 8.848437 7.833031 6.838962 36 H 6.261100 7.325503 7.309323 6.224380 4.934131 37 H 2.912930 4.246637 5.282456 5.310188 4.312044 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601346 9.716022 9.741275 8.657766 7.390742 43 H 8.486309 9.700896 9.954399 9.052064 7.739533 31 32 33 34 35 31 C 0.000000 32 H 15.043793 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092834 5.545530 6.112539 0.000000 35 H 9.976241 7.940853 7.014231 4.185934 0.000000 36 H 8.628591 6.877390 4.862714 3.975738 5.102276 37 H 6.624860 9.745706 9.765943 4.961058 7.463648 38 H 4.587227 11.773287 11.260047 6.861124 8.498316 39 H 2.673160 14.057184 13.151591 9.032962 9.902354 40 H 2.673733 13.235318 11.204445 8.595460 7.992862 41 H 4.601417 10.754036 8.888982 6.245369 6.144656 42 H 11.049368 5.193823 2.567973 4.796051 6.230232 43 H 11.315246 4.804200 3.524020 4.760381 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609984 2.252510 0.000000 39 H 8.324486 4.699817 2.461205 0.000000 40 H 6.547633 6.332067 4.958371 4.300149 0.000000 41 H 4.132002 4.784563 4.295095 4.957958 2.484111 42 H 2.488562 7.486895 8.828635 10.682492 8.926495 43 H 3.233026 6.967308 8.513296 10.567553 9.494112 41 42 43 41 H 0.000000 42 H 6.576325 0.000000 43 H 7.116902 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973355578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000003 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2130 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000557 -0.000000256 -0.000000704 2 9 -0.000000307 0.000000243 0.000000475 3 9 -0.000000765 0.000001433 0.000000448 4 8 0.000000322 0.000001006 -0.000000669 5 1 0.000000301 0.000001243 -0.000000851 6 7 -0.000000478 0.000002690 -0.000000272 7 7 -0.000000039 0.000001963 -0.000000776 8 7 -0.000000111 0.000002020 -0.000000291 9 7 0.000000156 -0.000000542 0.000000069 10 7 0.000000317 -0.000003395 0.000000886 11 6 -0.000000152 0.000002585 -0.000000716 12 6 -0.000000631 0.000002393 -0.000000461 13 6 -0.000000154 0.000001500 -0.000000417 14 6 -0.000000095 0.000000708 -0.000000276 15 6 -0.000000109 0.000000949 0.000000249 16 6 -0.000000199 0.000000484 0.000000028 17 6 -0.000000540 0.000000194 0.000000404 18 6 -0.000000721 0.000000662 0.000000905 19 6 -0.000000876 0.000000649 0.000000984 20 6 -0.000000877 0.000000863 0.000000490 21 6 -0.000000087 0.000000469 -0.000000314 22 6 0.000000276 -0.000000155 -0.000000226 23 6 0.000000707 -0.000000942 -0.000000577 24 6 0.000000412 -0.000000993 -0.000000081 25 6 0.000000432 -0.000001571 -0.000000051 26 6 0.000000714 -0.000002023 -0.000000214 27 6 0.000000627 -0.000002687 -0.000000011 28 6 0.000000375 -0.000002469 0.000000469 29 6 0.000000211 -0.000001976 0.000000470 30 6 0.000000117 -0.000001547 0.000000463 31 6 0.000000361 -0.000003043 0.000000727 32 1 -0.000000108 0.000002623 -0.000000784 33 1 -0.000000700 0.000002407 0.000000093 34 1 0.000000066 0.000000375 -0.000000240 35 1 -0.000000989 0.000000042 0.000001171 36 1 -0.000000243 0.000000416 0.000000174 37 1 0.000000931 -0.000001215 -0.000000750 38 1 0.000000941 -0.000001965 -0.000000498 39 1 0.000000899 -0.000002852 -0.000000122 40 1 -0.000000145 -0.000002057 0.000000992 41 1 -0.000000116 -0.000001214 0.000000621 42 1 -0.000000384 0.000001459 -0.000000105 43 1 0.000000109 0.000001526 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000049 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= 3.64D-12 DEPred=-9.52D-12 R=-3.82D-01 Trust test=-3.82D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.01514507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97738 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 -0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 1.94499 -0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A31 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 0.00000 0.00000 2.18359 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13377 -0.00000 0.00000 -0.00000 -0.00000 2.13377 A43 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A44 2.18329 0.00000 0.00000 -0.00000 -0.00000 2.18329 A45 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 A46 2.13255 -0.00000 0.00000 0.00000 0.00000 2.13256 A47 1.93688 0.00000 0.00000 0.00000 0.00000 1.93688 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99307 -0.00000 0.00000 -0.00000 -0.00000 1.99307 A50 2.19261 0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A52 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 -0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 -0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A57 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A60 2.07913 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08753 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 -0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12606 -0.00000 0.00000 0.00000 0.00000 3.12606 D5 -0.88905 -0.00000 0.00000 0.00000 0.00000 -0.88905 D6 1.65905 0.00000 0.00000 0.00001 0.00001 1.65905 D7 2.87904 0.00000 0.00000 0.00001 0.00001 2.87905 D8 -0.00721 -0.00000 0.00000 -0.00000 -0.00000 -0.00721 D9 3.13420 0.00000 0.00000 -0.00000 -0.00000 3.13420 D10 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D11 -3.12832 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D12 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D13 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D14 0.00512 -0.00000 0.00000 0.00000 0.00000 0.00512 D15 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D16 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D17 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D18 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D19 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D20 -0.84181 -0.00000 0.00000 0.00001 0.00001 -0.84181 D21 -2.99328 -0.00000 0.00000 0.00001 0.00001 -2.99327 D22 1.21245 0.00000 0.00000 0.00001 0.00001 1.21246 D23 2.29150 -0.00000 0.00000 0.00001 0.00001 2.29151 D24 0.14004 -0.00000 0.00000 0.00001 0.00001 0.14005 D25 -1.93742 0.00000 0.00000 0.00001 0.00001 -1.93741 D26 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D27 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13565 D28 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D29 -3.13755 0.00000 0.00000 -0.00000 -0.00000 -3.13755 D30 1.19945 -0.00000 0.00000 -0.00001 -0.00001 1.19944 D31 -1.30714 -0.00000 0.00000 -0.00001 -0.00001 -1.30716 D32 -2.61051 -0.00000 0.00000 -0.00001 -0.00001 -2.61051 D33 -2.97592 0.00000 0.00000 -0.00001 -0.00001 -2.97593 D34 0.80067 -0.00000 0.00000 -0.00001 -0.00001 0.80065 D35 -0.50270 0.00000 0.00000 -0.00001 -0.00001 -0.50270 D36 -0.87284 -0.00000 0.00000 -0.00001 -0.00001 -0.87285 D37 2.90375 -0.00000 0.00000 -0.00001 -0.00001 2.90374 D38 1.60039 -0.00000 0.00000 -0.00001 -0.00001 1.60038 D39 -0.04246 0.00000 0.00000 0.00000 0.00000 -0.04246 D40 -2.56167 0.00000 0.00000 0.00001 0.00001 -2.56167 D41 2.45404 0.00000 0.00000 0.00001 0.00001 2.45405 D42 -0.06517 0.00000 0.00000 0.00001 0.00001 -0.06515 D43 0.07370 -0.00000 0.00000 0.00000 0.00000 0.07370 D44 2.66505 -0.00000 0.00000 -0.00001 -0.00001 2.66504 D45 -2.39172 -0.00000 0.00000 -0.00000 -0.00000 -2.39172 D46 0.19963 -0.00000 0.00000 -0.00001 -0.00001 0.19962 D47 -2.88223 -0.00000 0.00000 -0.00000 -0.00000 -2.88224 D48 0.27401 -0.00000 0.00000 -0.00000 -0.00000 0.27401 D49 -0.29368 -0.00000 0.00000 -0.00001 -0.00001 -0.29369 D50 2.86257 -0.00000 0.00000 -0.00001 -0.00001 2.86256 D51 2.28232 0.00000 0.00000 -0.00000 -0.00000 2.28232 D52 -0.84462 0.00000 0.00000 -0.00000 -0.00000 -0.84462 D53 0.08564 0.00000 0.00000 0.00001 0.00001 0.08565 D54 3.07839 0.00000 0.00000 0.00001 0.00001 3.07839 D55 -2.46151 0.00000 0.00000 0.00001 0.00001 -2.46149 D56 0.53124 0.00000 0.00000 0.00001 0.00001 0.53125 D57 1.25641 0.00000 0.00000 0.00001 0.00001 1.25642 D58 -2.03403 0.00000 0.00000 0.00001 0.00001 -2.03402 D59 -0.19848 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0.00000 -0.00001 -0.00001 1.18585 D78 -1.96861 -0.00000 0.00000 -0.00001 -0.00001 -1.96861 D79 -2.74628 -0.00000 0.00000 -0.00001 -0.00001 -2.74629 D80 0.38244 -0.00000 0.00000 -0.00000 -0.00000 0.38243 D81 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D83 -3.12598 0.00000 0.00000 -0.00000 -0.00000 -3.12599 D84 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D85 -3.01275 -0.00000 0.00000 -0.00004 -0.00004 -3.01280 D86 0.12966 -0.00000 0.00000 -0.00004 -0.00004 0.12962 D87 0.13718 -0.00000 0.00000 -0.00004 -0.00004 0.13714 D88 -3.00359 -0.00000 0.00000 -0.00004 -0.00004 -3.00363 D89 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01756 -0.00000 0.00000 -0.00000 -0.00000 0.01756 D91 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D92 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000031 0.000004 NO Predicted change in Energy=-1.636792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602467 5.320583 7.275785 2 9 0 -1.119146 7.952072 3.828789 3 9 0 3.884877 9.618815 3.853078 4 8 0 3.103371 5.632186 4.900490 5 1 0 3.261690 5.388481 3.966739 6 7 0 5.284408 7.423973 0.958198 7 7 0 4.383072 6.024212 2.473705 8 7 0 4.961326 7.076804 3.091397 9 7 0 2.044153 7.546158 8.476811 10 7 0 -0.357434 9.391259 15.466286 11 6 0 4.599616 6.279319 1.195775 12 6 0 5.489961 7.900213 2.173466 13 6 0 4.931843 7.178721 4.542065 14 6 0 3.527083 6.935589 5.058856 15 6 0 2.413298 8.014045 4.917159 16 6 0 1.054578 7.524865 4.576895 17 6 0 0.110760 8.382471 4.145522 18 6 0 0.345759 9.813724 4.261787 19 6 0 1.634908 10.188175 4.203243 20 6 0 2.660086 9.353693 4.354606 21 6 0 3.056710 7.588220 6.290875 22 6 0 2.273411 6.928336 7.355949 23 6 0 0.972415 5.537707 8.855434 24 6 0 1.307087 6.770671 9.344715 25 6 0 0.949167 7.317499 10.667130 26 6 0 0.335806 6.520304 11.642504 27 6 0 -0.003935 7.049124 12.877438 28 6 0 0.273121 8.393227 13.154185 29 6 0 0.890686 9.198551 12.191415 30 6 0 1.224815 8.659441 10.958087 31 6 0 -0.076164 8.946291 14.435029 32 1 0 4.250940 5.616886 0.416927 33 1 0 5.997927 8.817112 2.434981 34 1 0 0.823164 6.473149 4.691298 35 1 0 -0.477154 10.450466 4.580977 36 1 0 3.682834 8.380597 6.688904 37 1 0 0.394875 4.755529 9.325779 38 1 0 0.127543 5.474613 11.443607 39 1 0 -0.477737 6.429070 13.629969 40 1 0 1.103522 10.238312 12.413180 41 1 0 1.702919 9.273241 10.204070 42 1 0 5.311357 8.158840 4.820309 43 1 0 5.575014 6.403456 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826984 4.935592 4.195359 0.000000 5 H 3.702353 5.077672 4.277500 0.977930 0.000000 6 N 7.608734 7.037377 3.893116 4.848617 4.157635 7 N 5.593462 5.985591 3.882272 2.771389 1.972511 8 N 5.645825 6.187243 2.863691 2.968456 2.550572 9 N 2.567242 5.636961 5.391018 4.192291 5.145747 10 N 9.353925 11.750863 12.365903 11.736432 12.702750 11 C 6.846064 6.514223 4.327164 4.047522 3.203416 12 C 6.913809 6.813448 2.889807 4.275092 3.806549 13 C 4.691549 6.141767 2.743155 2.421476 2.515028 14 C 3.350695 4.912611 2.963380 1.379663 1.912249 15 C 3.670871 3.696830 2.423448 2.479865 2.918330 16 C 3.527470 2.338213 3.594319 2.807936 3.131737 17 C 4.625894 1.340981 3.982214 4.133978 4.350208 18 C 5.554441 2.408149 3.567967 5.049518 5.307776 19 C 5.756302 3.567238 2.347156 4.837310 5.073403 20 C 5.090954 4.064925 1.349790 3.787361 4.029302 21 C 2.868282 4.861279 3.279029 2.400295 3.206630 22 C 1.743979 4.999834 4.701660 2.897951 3.851571 23 C 1.714468 5.955748 7.082474 4.493494 5.400221 24 C 2.543713 6.140664 6.701865 4.926857 5.886727 25 C 3.989448 7.172413 7.768253 6.382399 7.346028 26 C 4.702339 8.075951 9.103396 7.341861 8.292116 27 C 6.078396 9.161717 10.157029 8.677256 9.634449 28 C 6.764901 9.439069 10.052732 9.151893 10.117767 29 C 6.301483 8.690607 8.869593 8.412642 9.369290 30 C 4.984972 7.537998 7.647057 7.027641 7.982919 31 C 8.198679 10.703672 11.319002 10.583014 11.549216 32 H 7.358406 6.777295 5.287398 4.628119 3.692147 33 H 7.414793 7.303679 2.668091 4.959934 4.646373 34 H 2.935181 2.589151 4.468994 2.439329 2.765484 35 H 6.156501 2.686990 4.499866 6.011495 6.322969 36 H 3.746470 5.605614 3.100954 3.329860 4.066977 37 H 2.445413 6.536593 8.110618 5.261908 6.110530 38 H 4.423785 8.104165 9.429110 7.189769 8.107642 39 H 6.777289 9.939520 11.171144 9.469064 10.413653 40 H 7.129224 9.157452 9.021921 9.036389 9.976018 41 H 4.920208 7.096037 6.724244 6.583807 7.511686 42 H 5.276450 6.509780 2.258740 3.356428 3.550296 43 H 4.720331 6.964686 3.799635 2.590053 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619980 6.142709 0.000000 10 N 15.690290 14.234343 13.666886 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192434 14.598434 13 C 3.609509 2.431492 1.454543 4.894485 12.337356 14 C 4.487996 2.871642 2.438830 3.775485 11.376923 15 C 4.925934 3.716168 3.271739 3.609197 10.993532 16 C 5.567460 4.213579 4.203588 4.023562 11.138044 17 C 6.151779 5.158392 5.132635 4.816377 11.375260 18 C 6.404285 5.818723 5.492177 5.078664 11.234489 19 C 5.611593 5.280368 4.688485 5.040944 11.465628 20 C 4.706004 4.194271 3.475001 4.543031 11.514177 21 C 5.781614 4.333144 3.758426 2.409431 9.954672 22 C 7.088228 5.394850 5.043147 1.300228 8.874959 23 C 9.193346 7.252291 7.176653 2.307781 7.766706 24 C 9.304813 7.565028 7.249218 1.377644 6.863799 25 C 10.633391 8.977556 8.575960 2.459426 5.388838 26 C 11.809304 10.034607 9.737893 3.740647 4.831591 27 C 13.045128 11.337280 10.973659 4.879265 3.508944 28 C 13.220989 11.686598 11.179085 5.072663 2.596050 29 C 12.191763 10.803105 10.192265 4.226012 3.509945 30 C 10.862986 9.428879 8.851614 2.840325 4.833520 31 C 14.583489 13.095671 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331532 14.509829 34 H 5.894302 4.218081 4.477552 4.119740 11.225396 35 H 7.448475 6.903196 6.570960 5.474442 10.937376 36 H 6.026704 4.879629 4.034412 2.564795 9.715329 37 H 10.052092 8.029084 8.068973 3.350892 7.730574 38 H 11.846395 9.943376 9.782224 4.094701 5.635358 39 H 13.955856 12.175943 11.877056 5.844900 3.487276 40 H 12.514669 11.283051 10.572296 4.860812 3.489032 41 H 10.086278 8.803292 8.125988 2.466309 5.652424 42 H 3.931496 3.305283 2.069411 4.941660 12.123978 43 H 4.147420 2.789979 2.085687 5.107584 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620617 1.516422 0.000000 15 C 4.651662 4.123913 2.679837 1.556811 0.000000 16 C 5.054766 5.058655 3.892841 2.587048 1.483643 17 C 5.768370 5.749555 4.984888 3.820853 2.456185 18 C 6.323587 5.872429 5.296599 4.363463 2.818347 19 C 5.754434 4.920995 4.476761 3.858978 2.417107 20 C 4.815783 3.857223 3.150639 2.663622 1.473780 21 C 5.482137 4.792818 2.596564 1.471410 1.575564 22 C 6.616660 6.176477 3.879161 2.616941 2.673206 23 C 8.507464 8.404663 6.080719 4.784810 4.870154 24 C 8.802692 8.378491 6.030821 4.829510 4.730004 25 C 10.203439 9.648870 7.307351 6.184193 5.974197 26 C 11.285933 10.868861 8.483707 7.328105 7.195658 27 C 12.579608 12.061603 9.687989 8.579697 8.374970 28 C 12.891498 12.166950 9.866474 8.845752 8.518963 29 C 11.965876 11.099474 8.883874 7.933788 7.525703 30 C 10.599859 9.794767 7.556449 6.563005 6.190464 31 C 14.291728 13.506367 11.228320 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874138 4.065701 4.433473 34 H 5.149548 5.491355 4.171491 2.767693 2.225735 35 H 7.391323 6.921442 6.321635 5.349453 3.795245 36 H 5.952338 4.887295 2.759247 2.183887 2.210241 37 H 9.278941 9.327622 7.024233 5.724511 5.841908 38 H 11.210043 10.980646 8.580009 7.379456 7.366677 39 H 13.431720 13.001121 10.602618 9.474129 9.315755 40 H 12.398649 11.382412 9.272086 8.418296 7.928002 41 H 9.924908 8.984291 6.846259 5.938469 5.481026 42 H 4.144445 2.665439 1.087237 2.176438 2.903289 43 H 3.897866 3.170901 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636337 3.729879 4.052077 3.624844 2.650160 22 C 3.092660 4.135023 4.649210 4.579715 3.878136 23 C 4.718203 5.569417 6.307029 6.611250 6.137380 24 C 4.833702 5.573213 6.001707 6.182356 5.779602 25 C 6.094676 6.660966 6.900990 7.105832 6.849912 26 C 7.172768 7.728069 8.082184 8.395448 8.157440 27 C 8.381276 8.833874 9.055095 9.369157 9.222078 28 C 8.656479 9.010132 9.005433 9.230149 9.168025 29 C 7.798013 8.124695 7.972101 8.083571 8.035573 30 C 6.483506 6.908609 6.851682 6.937804 6.793229 31 C 10.024062 10.306638 10.218870 10.447941 10.453132 32 H 5.582334 6.220288 6.902670 6.486640 5.656842 33 H 5.540253 6.146024 6.023078 4.903315 3.887681 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331130 36 H 3.478591 4.385033 4.368161 3.693217 2.727981 37 H 5.536816 6.330127 7.157638 7.569128 7.140509 38 H 7.225972 7.856079 8.393691 8.769988 8.468470 39 H 9.246994 9.701383 9.994842 10.366161 10.219183 40 H 8.292922 8.531348 8.197542 8.227269 8.255063 41 H 5.928091 6.327278 6.119210 6.070556 5.927805 42 H 4.310608 5.248958 5.263816 4.244436 2.945130 43 H 4.673815 5.869444 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282924 5.973921 4.406150 3.778419 2.421960 28 C 7.449928 6.306077 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953507 3.764531 2.421822 30 C 5.127010 4.131789 3.772278 2.485396 1.400516 31 C 8.830997 7.726967 6.621922 5.705962 4.230996 32 H 6.309961 7.333523 9.053364 9.471161 10.902314 33 H 5.002884 6.454101 8.788201 8.598623 9.772773 34 H 2.964921 3.067699 4.270521 4.687962 6.036503 35 H 4.858436 5.260369 6.671389 6.278345 6.992219 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292695 4.840146 2.723313 2.734308 2.161993 39 H 8.227894 6.868872 5.068891 4.654642 3.406431 40 H 6.951299 6.156311 5.896647 4.634809 3.406415 41 H 4.470475 3.733073 4.038152 2.675450 2.146507 42 H 2.751655 4.143998 6.479119 6.199309 7.343151 43 H 3.081658 4.108572 6.086774 6.124485 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629705 12.757673 11.381153 33 H 11.050494 12.173456 12.159540 11.018957 9.769892 34 H 6.968429 8.247952 8.695383 7.980234 6.649349 35 H 8.122330 8.979105 8.848448 7.833074 6.839006 36 H 6.261105 7.325506 7.309320 6.224369 4.934120 37 H 2.912925 4.246635 5.282458 5.310192 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601351 9.716024 9.741265 8.657744 7.390720 43 H 8.486313 9.700894 9.954380 9.052029 7.739498 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092844 5.545547 6.112553 0.000000 35 H 9.976255 7.940887 7.014258 4.185934 0.000000 36 H 8.628588 6.877394 4.862722 3.975739 5.102276 37 H 6.624862 9.745708 9.765949 4.961055 7.463639 38 H 4.587227 11.773289 11.260065 6.861096 8.498263 39 H 2.673160 14.057187 13.151605 9.032946 9.902317 40 H 2.673733 13.235329 11.204440 8.595494 7.992932 41 H 4.601418 10.754047 8.888976 6.245409 6.144734 42 H 11.049357 5.193822 2.567974 4.796047 6.230223 43 H 11.315226 4.804201 3.524014 4.760385 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.609996 2.252497 0.000000 39 H 8.324493 4.699813 2.461205 0.000000 40 H 6.547618 6.332073 4.958371 4.300149 0.000000 41 H 4.131981 4.784569 4.295095 4.957958 2.484111 42 H 2.488556 7.486894 8.828651 10.682500 8.926465 43 H 3.233013 6.967307 8.513317 10.567561 9.494065 41 42 43 41 H 0.000000 42 H 6.576290 0.000000 43 H 7.116851 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964866685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000019 -0.000021 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3322 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3332 3252. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000601 -0.000000311 -0.000000716 2 9 -0.000000482 0.000000096 0.000000372 3 9 -0.000001023 0.000001371 0.000000649 4 8 0.000000246 0.000000658 -0.000000807 5 1 0.000000242 0.000001244 -0.000000797 6 7 -0.000000521 0.000002882 -0.000000586 7 7 0.000000163 0.000002281 -0.000000578 8 7 -0.000000444 0.000001856 -0.000000815 9 7 0.000000137 -0.000000639 -0.000000002 10 7 0.000000382 -0.000003511 0.000000680 11 6 -0.000000418 0.000002101 -0.000000462 12 6 -0.000000425 0.000002329 0.000000541 13 6 -0.000000022 0.000001374 -0.000000499 14 6 0.000000272 0.000001479 -0.000000614 15 6 -0.000000473 0.000000313 -0.000000134 16 6 -0.000000288 0.000000515 0.000000121 17 6 -0.000000400 0.000000586 0.000000520 18 6 -0.000000893 0.000000037 0.000000889 19 6 -0.000000685 0.000000811 0.000000819 20 6 -0.000000389 0.000001300 0.000000441 21 6 -0.000000176 0.000000346 0.000000400 22 6 0.000000210 -0.000000081 -0.000000154 23 6 0.000000739 -0.000000796 -0.000000517 24 6 0.000000460 -0.000001022 -0.000000321 25 6 0.000000435 -0.000001468 0.000000068 26 6 0.000000782 -0.000001929 -0.000000248 27 6 0.000000756 -0.000002360 0.000000085 28 6 0.000000415 -0.000002772 0.000000188 29 6 0.000000005 -0.000002024 0.000000747 30 6 0.000000064 -0.000001758 0.000000331 31 6 0.000000264 -0.000002804 0.000001008 32 1 -0.000000107 0.000002676 -0.000000987 33 1 -0.000000775 0.000002484 -0.000000051 34 1 0.000000094 0.000000362 -0.000000248 35 1 -0.000000938 0.000000220 0.000001272 36 1 -0.000000189 0.000000581 0.000000043 37 1 0.000000935 -0.000001264 -0.000000798 38 1 0.000000985 -0.000002062 -0.000000486 39 1 0.000000949 -0.000002892 -0.000000116 40 1 -0.000000183 -0.000002030 0.000000956 41 1 -0.000000137 -0.000001146 0.000000571 42 1 -0.000000300 0.000001494 -0.000000087 43 1 0.000000130 0.000001474 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000093 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= -1.27D-11 DEPred=-1.64D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.27051374D-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: 0.28438 0.71562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 -0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 -0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R21 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 -0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 -0.00000 0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97738 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 0.00000 -0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 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-0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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 0.000020 0.000004 NO Predicted change in Energy=-3.449914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602465 5.320583 7.275782 2 9 0 -1.119142 7.952093 3.828799 3 9 0 3.884890 9.618814 3.853088 4 8 0 3.103368 5.632184 4.900488 5 1 0 3.261685 5.388479 3.966737 6 7 0 5.284396 7.423972 0.958195 7 7 0 4.383069 6.024206 2.473703 8 7 0 4.961324 7.076796 3.091394 9 7 0 2.044157 7.546155 8.476811 10 7 0 -0.357447 9.391262 15.466278 11 6 0 4.599607 6.279315 1.195772 12 6 0 5.489954 7.900209 2.173464 13 6 0 4.931845 7.178711 4.542063 14 6 0 3.527086 6.935586 5.058856 15 6 0 2.413305 8.014044 4.917160 16 6 0 1.054582 7.524872 4.576897 17 6 0 0.110766 8.382485 4.145531 18 6 0 0.345773 9.813736 4.261803 19 6 0 1.634924 10.188182 4.203257 20 6 0 2.660098 9.353695 4.354613 21 6 0 3.056716 7.588215 6.290876 22 6 0 2.273415 6.928333 7.355949 23 6 0 0.972412 5.537707 8.855431 24 6 0 1.307088 6.770669 9.344713 25 6 0 0.949166 7.317499 10.667128 26 6 0 0.335835 6.520294 11.642513 27 6 0 -0.003909 7.049115 12.877446 28 6 0 0.273114 8.393228 13.154180 29 6 0 0.890649 9.198560 12.191399 30 6 0 1.224782 8.659450 10.958072 31 6 0 -0.076175 8.946293 14.435022 32 1 0 4.250930 5.616884 0.416923 33 1 0 5.997918 8.817109 2.434978 34 1 0 0.823164 6.473157 4.691295 35 1 0 -0.477135 10.450481 4.581001 36 1 0 3.682842 8.380591 6.688905 37 1 0 0.394866 4.755532 9.325774 38 1 0 0.127601 5.474595 11.443627 39 1 0 -0.477688 6.429055 13.629986 40 1 0 1.103460 10.238329 12.413154 41 1 0 1.702864 9.273256 10.204046 42 1 0 5.311367 8.158827 4.820308 43 1 0 5.575014 6.403440 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702351 5.077676 4.277503 0.977930 0.000000 6 N 7.608730 7.037370 3.893116 4.848614 4.157633 7 N 5.593461 5.985596 3.882280 2.771390 1.972511 8 N 5.645823 6.187243 2.863694 2.968455 2.550571 9 N 2.567242 5.636955 5.391013 4.192290 5.145746 10 N 9.353925 11.750843 12.365896 11.736432 12.702749 11 C 6.846061 6.514223 4.327170 4.047521 3.203415 12 C 6.913805 6.813441 2.889804 4.275090 3.806547 13 C 4.691549 6.141768 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918329 16 C 3.527471 2.338213 3.594320 2.807937 3.131737 17 C 4.625893 1.340982 3.982216 4.133979 4.350211 18 C 5.554437 2.408149 3.567968 5.049518 5.307778 19 C 5.756300 3.567239 2.347157 4.837311 5.073405 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743979 4.999832 4.701657 2.897950 3.851570 23 C 1.714468 5.955744 7.082471 4.493493 5.400220 24 C 2.543713 6.140657 6.701861 4.926856 5.886725 25 C 3.989448 7.172403 7.768247 6.382398 7.346026 26 C 4.702340 8.075961 9.103393 7.341858 8.292114 27 C 6.078396 9.161721 10.157025 8.677254 9.634447 28 C 6.764901 9.439053 10.052726 9.151892 10.117766 29 C 6.301482 8.690571 8.869584 8.412642 9.369290 30 C 4.984971 7.537962 7.647049 7.027642 7.982919 31 C 8.198679 10.703654 11.318995 10.583013 11.549215 32 H 7.358404 6.777298 5.287405 4.628119 3.692147 33 H 7.414789 7.303666 2.668080 4.959930 4.646371 34 H 2.935185 2.589151 4.468995 2.439329 2.765483 35 H 6.156496 2.686992 4.499865 6.011494 6.322970 36 H 3.746471 5.605610 3.100948 3.329860 4.066978 37 H 2.445413 6.536587 8.110615 5.261907 6.110529 38 H 4.423786 8.104195 9.429107 7.189764 8.107638 39 H 6.777289 9.939537 11.171141 9.469060 10.413650 40 H 7.129223 9.157401 9.021911 9.036391 9.976018 41 H 4.920207 7.095983 6.724234 6.583810 7.511687 42 H 5.276451 6.509783 2.258741 3.356428 3.550296 43 H 4.720331 6.964687 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619981 6.142709 0.000000 10 N 15.690287 14.234345 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598433 13 C 3.609509 2.431492 1.454543 4.894487 12.337361 14 C 4.487993 2.871643 2.438828 3.775485 11.376923 15 C 4.925926 3.716169 3.271736 3.609197 10.993530 16 C 5.567451 4.213580 4.203585 4.023561 11.138037 17 C 6.151772 5.158397 5.132634 4.816371 11.375244 18 C 6.404280 5.818729 5.492177 5.078653 11.234467 19 C 5.611589 5.280375 4.688485 5.040936 11.465612 20 C 4.705999 4.194276 3.475001 4.543027 11.514169 21 C 5.781611 4.333146 3.758426 2.409430 9.954671 22 C 7.088224 5.394851 5.043146 1.300228 8.874959 23 C 9.193342 7.252290 7.176652 2.307781 7.766705 24 C 9.304809 7.565028 7.249218 1.377644 6.863799 25 C 10.633387 8.977556 8.575960 2.459426 5.388838 26 C 11.809299 10.034604 9.737889 3.740645 4.831591 27 C 13.045123 11.337279 10.973656 4.879264 3.508944 28 C 13.220985 11.686599 11.179086 5.072663 2.596050 29 C 12.191761 10.803108 10.192270 4.226014 3.509945 30 C 10.862984 9.428882 8.851619 2.840327 4.833520 31 C 14.583486 13.095672 12.551865 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129342 7.331527 14.509827 34 H 5.894291 4.218079 4.477547 4.119742 11.225393 35 H 7.448471 6.903202 6.570959 5.474427 10.937346 36 H 6.026702 4.879632 4.034413 2.564796 9.715331 37 H 10.052087 8.029083 8.068972 3.350892 7.730573 38 H 11.846388 9.943371 9.782215 4.094698 5.635359 39 H 13.955850 12.175940 11.877051 5.844898 3.487276 40 H 12.514668 11.283056 10.572304 4.860814 3.489032 41 H 10.086277 8.803297 8.125996 2.466314 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123986 43 H 4.147421 2.789976 2.085687 5.107588 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651659 4.123905 2.679837 1.556810 0.000000 16 C 5.054762 5.058646 3.892842 2.587049 1.483643 17 C 5.768370 5.749548 4.984889 3.820853 2.456185 18 C 6.323590 5.872423 5.296600 4.363461 2.818346 19 C 5.754437 4.920989 4.476762 3.858977 2.417108 20 C 4.815785 3.857216 3.150640 2.663621 1.473780 21 C 5.482136 4.792815 2.596566 1.471410 1.575565 22 C 6.616659 6.176473 3.879162 2.616941 2.673206 23 C 8.507462 8.404659 6.080720 4.784810 4.870154 24 C 8.802690 8.378487 6.030822 4.829510 4.730003 25 C 10.203437 9.648867 7.307353 6.184193 5.974195 26 C 11.285930 10.868855 8.483703 7.328103 7.195662 27 C 12.579605 12.061597 9.687986 8.579695 8.374973 28 C 12.891497 12.166947 9.866478 8.845752 8.518961 29 C 11.965875 11.099475 8.883884 7.933790 7.525697 30 C 10.599858 9.794768 7.556459 6.563007 6.190457 31 C 14.291727 13.506365 11.228324 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419905 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149541 5.491346 4.171491 2.767695 2.225735 35 H 7.391326 6.921435 6.321634 5.349450 3.795243 36 H 5.952338 4.887293 2.759250 2.183887 2.210240 37 H 9.278939 9.327618 7.024235 5.724512 5.841907 38 H 11.210038 10.980636 8.579998 7.379451 7.366683 39 H 13.431717 13.001113 10.602612 9.474126 9.315759 40 H 12.398649 11.382415 9.272102 8.418300 7.927992 41 H 9.924908 8.984295 6.846276 5.938474 5.481014 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897864 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092660 4.135020 4.649203 4.579711 3.878133 23 C 4.718202 5.569413 6.307021 6.611245 6.137378 24 C 4.833700 5.573207 6.001696 6.182349 5.779598 25 C 6.094672 6.660956 6.900976 7.105822 6.849907 26 C 7.172776 7.728076 8.082186 8.395449 8.157441 27 C 8.381281 8.833876 9.055093 9.369155 9.222077 28 C 8.656473 9.010118 9.005414 9.230136 9.168018 29 C 7.797997 8.124666 7.972065 8.083546 8.035560 30 C 6.483489 6.908579 6.851646 6.937778 6.793215 31 C 10.024056 10.306622 10.218849 10.447927 10.453124 32 H 5.582333 6.220291 6.902675 6.486646 5.656846 33 H 5.540241 6.146011 6.023064 4.903302 3.887669 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693210 2.727976 37 H 5.536814 6.330121 7.157628 7.569123 7.140506 38 H 7.225989 7.856101 8.393708 8.769999 8.468475 39 H 9.247005 9.701395 9.994849 10.366166 10.219186 40 H 8.292898 8.531306 8.197493 8.227234 8.255045 41 H 5.928063 6.327231 6.119155 6.070517 5.927785 42 H 4.310611 5.248961 5.263817 4.244439 2.945133 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097841 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449928 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421822 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309962 7.333522 9.053362 9.471160 10.902313 33 H 5.002879 6.454096 8.788197 8.598619 9.772769 34 H 2.964923 3.067702 4.270524 4.687963 6.036503 35 H 4.858430 5.260360 6.671378 6.278329 6.992199 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292690 4.840143 2.723316 2.734308 2.161993 39 H 8.227891 6.868871 5.068892 4.654641 3.406431 40 H 6.951302 6.156313 5.896644 4.634809 3.406415 41 H 4.470478 3.733075 4.038149 2.675450 2.146507 42 H 2.751658 4.144001 6.479122 6.199312 7.343155 43 H 3.081661 4.108574 6.086776 6.124488 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629703 12.757671 11.381151 33 H 11.050486 12.173449 12.159537 11.018958 9.769893 34 H 6.968440 8.247961 8.695381 7.980222 6.649336 35 H 8.122330 8.979100 8.848421 7.833026 6.838958 36 H 6.261101 7.325503 7.309321 6.224375 4.934127 37 H 2.912928 4.246636 5.282456 5.310189 4.312045 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601348 9.716022 9.741271 8.657758 7.390734 43 H 8.486307 9.700891 9.954388 9.052047 7.739516 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092841 5.545542 6.112541 0.000000 35 H 9.976226 7.940894 7.014244 4.185935 0.000000 36 H 8.628590 6.877395 4.862717 3.975740 5.102265 37 H 6.624861 9.745706 9.765945 4.961056 7.463625 38 H 4.587228 11.773287 11.260053 6.861117 8.498281 39 H 2.673160 14.057186 13.151596 9.032960 9.902323 40 H 2.673733 13.235326 11.204444 8.595475 7.992866 41 H 4.601418 10.754044 8.888981 6.245387 6.144663 42 H 11.049364 5.193823 2.567973 4.796049 6.230224 43 H 11.315235 4.804199 3.524019 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609988 2.252506 0.000000 39 H 8.324488 4.699816 2.461205 0.000000 40 H 6.547627 6.332068 4.958371 4.300149 0.000000 41 H 4.131994 4.784564 4.295095 4.957959 2.484111 42 H 2.488560 7.486897 8.828640 10.682495 8.926484 43 H 3.233018 6.967310 8.513300 10.567552 9.494091 41 42 43 41 H 0.000000 42 H 6.576312 0.000000 43 H 7.116880 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969694550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000020 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 856 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1952 63. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000617 -0.000000274 -0.000000670 2 9 -0.000000380 0.000000177 0.000000418 3 9 -0.000000728 0.000001455 0.000000463 4 8 0.000000319 0.000000915 -0.000000736 5 1 0.000000275 0.000001235 -0.000000818 6 7 -0.000000541 0.000002701 -0.000000304 7 7 -0.000000068 0.000001925 -0.000000760 8 7 -0.000000243 0.000001987 -0.000000338 9 7 0.000000177 -0.000000532 0.000000004 10 7 0.000000359 -0.000003442 0.000000824 11 6 -0.000000138 0.000002565 -0.000000680 12 6 -0.000000475 0.000002383 -0.000000374 13 6 -0.000000172 0.000001471 -0.000000331 14 6 -0.000000028 0.000000910 -0.000000279 15 6 -0.000000279 0.000000683 0.000000192 16 6 -0.000000168 0.000000473 0.000000085 17 6 -0.000000471 0.000000413 0.000000458 18 6 -0.000000806 0.000000442 0.000000904 19 6 -0.000001035 0.000000810 0.000000861 20 6 -0.000000681 0.000000902 0.000000604 21 6 -0.000000022 0.000000430 -0.000000199 22 6 0.000000184 -0.000000088 -0.000000266 23 6 0.000000679 -0.000000968 -0.000000582 24 6 0.000000428 -0.000000989 -0.000000178 25 6 0.000000401 -0.000001537 0.000000061 26 6 0.000000720 -0.000002003 -0.000000230 27 6 0.000000661 -0.000002584 -0.000000008 28 6 0.000000400 -0.000002502 0.000000422 29 6 0.000000139 -0.000002008 0.000000594 30 6 0.000000112 -0.000001592 0.000000437 31 6 0.000000325 -0.000002993 0.000000727 32 1 -0.000000111 0.000002656 -0.000000814 33 1 -0.000000727 0.000002436 0.000000065 34 1 0.000000069 0.000000409 -0.000000244 35 1 -0.000000910 0.000000065 0.000001166 36 1 -0.000000231 0.000000439 0.000000123 37 1 0.000000950 -0.000001238 -0.000000756 38 1 0.000000946 -0.000001974 -0.000000497 39 1 0.000000897 -0.000002858 -0.000000115 40 1 -0.000000139 -0.000002079 0.000000990 41 1 -0.000000099 -0.000001202 0.000000609 42 1 -0.000000335 0.000001493 -0.000000114 43 1 0.000000130 0.000001488 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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= -3.18D-11 DEPred=-3.45D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.60466314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71765 0.28235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.740663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602468 5.320582 7.275784 2 9 0 -1.119143 7.952087 3.828796 3 9 0 3.884887 9.618815 3.853087 4 8 0 3.103369 5.632184 4.900488 5 1 0 3.261686 5.388480 3.966737 6 7 0 5.284397 7.423973 0.958196 7 7 0 4.383069 6.024207 2.473703 8 7 0 4.961324 7.076798 3.091395 9 7 0 2.044156 7.546155 8.476811 10 7 0 -0.357445 9.391262 15.466280 11 6 0 4.599608 6.279317 1.195773 12 6 0 5.489955 7.900211 2.173464 13 6 0 4.931845 7.178713 4.542064 14 6 0 3.527085 6.935586 5.058856 15 6 0 2.413304 8.014044 4.917160 16 6 0 1.054581 7.524870 4.576897 17 6 0 0.110765 8.382482 4.145529 18 6 0 0.345769 9.813733 4.261799 19 6 0 1.634920 10.188180 4.203253 20 6 0 2.660095 9.353694 4.354612 21 6 0 3.056715 7.588216 6.290876 22 6 0 2.273415 6.928334 7.355949 23 6 0 0.972414 5.537707 8.855432 24 6 0 1.307088 6.770670 9.344714 25 6 0 0.949167 7.317499 10.667128 26 6 0 0.335827 6.520297 11.642510 27 6 0 -0.003917 7.049118 12.877443 28 6 0 0.273115 8.393228 13.154181 29 6 0 0.890659 9.198558 12.191403 30 6 0 1.224791 8.659447 10.958076 31 6 0 -0.076173 8.946293 14.435024 32 1 0 4.250931 5.616886 0.416924 33 1 0 5.997920 8.817111 2.434979 34 1 0 0.823165 6.473155 4.691296 35 1 0 -0.477139 10.450477 4.580994 36 1 0 3.682840 8.380593 6.688905 37 1 0 0.394870 4.755530 9.325776 38 1 0 0.127584 5.474600 11.443622 39 1 0 -0.477702 6.429059 13.629981 40 1 0 1.103477 10.238325 12.413161 41 1 0 1.702880 9.273252 10.204053 42 1 0 5.311365 8.158830 4.820308 43 1 0 5.575014 6.403444 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935593 4.195359 0.000000 5 H 3.702351 5.077674 4.277503 0.977930 0.000000 6 N 7.608730 7.037370 3.893116 4.848614 4.157634 7 N 5.593461 5.985593 3.882278 2.771390 1.972511 8 N 5.645823 6.187242 2.863693 2.968455 2.550571 9 N 2.567242 5.636956 5.391014 4.192290 5.145746 10 N 9.353925 11.750848 12.365897 11.736432 12.702750 11 C 6.846061 6.514221 4.327169 4.047521 3.203416 12 C 6.913805 6.813441 2.889805 4.275090 3.806547 13 C 4.691549 6.141767 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918329 16 C 3.527472 2.338213 3.594320 2.807936 3.131737 17 C 4.625895 1.340982 3.982216 4.133979 4.350209 18 C 5.554439 2.408149 3.567968 5.049518 5.307777 19 C 5.756301 3.567239 2.347157 4.837311 5.073404 20 C 5.090954 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743979 4.999833 4.701657 2.897950 3.851570 23 C 1.714468 5.955746 7.082471 4.493493 5.400220 24 C 2.543713 6.140659 6.701861 4.926856 5.886725 25 C 3.989448 7.172405 7.768248 6.382399 7.346026 26 C 4.702340 8.075958 9.103393 7.341859 8.292114 27 C 6.078396 9.161719 10.157025 8.677254 9.634447 28 C 6.764901 9.439057 10.052726 9.151893 10.117766 29 C 6.301483 8.690581 8.869585 8.412642 9.369290 30 C 4.984971 7.537972 7.647050 7.027642 7.982919 31 C 8.198679 10.703658 11.318996 10.583013 11.549215 32 H 7.358404 6.777295 5.287404 4.628119 3.692147 33 H 7.414789 7.303668 2.668083 4.959931 4.646371 34 H 2.935185 2.589151 4.468995 2.439329 2.765483 35 H 6.156498 2.686991 4.499865 6.011494 6.322969 36 H 3.746471 5.605611 3.100948 3.329860 4.066978 37 H 2.445413 6.536590 8.110616 5.261907 6.110529 38 H 4.423785 8.104187 9.429107 7.189765 8.107639 39 H 6.777289 9.939532 11.171141 9.469061 10.413650 40 H 7.129224 9.157415 9.021912 9.036390 9.976018 41 H 4.920207 7.095998 6.724235 6.583809 7.511687 42 H 5.276450 6.509782 2.258741 3.356428 3.550297 43 H 4.720331 6.964686 3.799636 2.590052 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142709 0.000000 10 N 15.690287 14.234345 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192431 14.598433 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487993 2.871643 2.438829 3.775485 11.376923 15 C 4.925928 3.716168 3.271736 3.609197 10.993530 16 C 5.567452 4.213579 4.203585 4.023561 11.138038 17 C 6.151772 5.158395 5.132634 4.816373 11.375248 18 C 6.404279 5.818726 5.492176 5.078656 11.234473 19 C 5.611588 5.280372 4.688484 5.040938 11.465617 20 C 4.706000 4.194275 3.475000 4.543027 11.514170 21 C 5.781611 4.333145 3.758426 2.409430 9.954672 22 C 7.088225 5.394851 5.043146 1.300228 8.874959 23 C 9.193343 7.252290 7.176652 2.307781 7.766706 24 C 9.304810 7.565028 7.249218 1.377644 6.863799 25 C 10.633388 8.977556 8.575960 2.459426 5.388838 26 C 11.809300 10.034605 9.737890 3.740645 4.831591 27 C 13.045124 11.337279 10.973657 4.879264 3.508944 28 C 13.220986 11.686598 11.179086 5.072663 2.596050 29 C 12.191761 10.803107 10.192268 4.226013 3.509945 30 C 10.862984 9.428881 8.851618 2.840327 4.833521 31 C 14.583486 13.095672 12.551865 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226383 2.129342 7.331528 14.509828 34 H 5.894293 4.218079 4.477548 4.119741 11.225393 35 H 7.448470 6.903199 6.570958 5.474431 10.937353 36 H 6.026702 4.879631 4.034412 2.564796 9.715331 37 H 10.052088 8.029083 8.068972 3.350892 7.730573 38 H 11.846389 9.943372 9.782217 4.094699 5.635359 39 H 13.955851 12.175941 11.877052 5.844898 3.487276 40 H 12.514667 11.283055 10.572301 4.860813 3.489032 41 H 10.086277 8.803295 8.125994 2.466312 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123984 43 H 4.147420 2.789977 2.085687 5.107588 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516422 0.000000 15 C 4.651659 4.123907 2.679837 1.556810 0.000000 16 C 5.054762 5.058647 3.892842 2.587048 1.483643 17 C 5.768369 5.749549 4.984888 3.820853 2.456185 18 C 6.323587 5.872423 5.296599 4.363462 2.818346 19 C 5.754435 4.920990 4.476762 3.858978 2.417108 20 C 4.815784 3.857218 3.150640 2.663621 1.473780 21 C 5.482136 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673206 23 C 8.507462 8.404659 6.080719 4.784810 4.870154 24 C 8.802690 8.378488 6.030822 4.829510 4.730003 25 C 10.203437 9.648867 7.307353 6.184193 5.974195 26 C 11.285931 10.868856 8.483704 7.328104 7.195660 27 C 12.579605 12.061599 9.687987 8.579696 8.374972 28 C 12.891497 12.166948 9.866477 8.845752 8.518961 29 C 11.965875 11.099474 8.883882 7.933790 7.525698 30 C 10.599858 9.794767 7.556457 6.563007 6.190459 31 C 14.291727 13.506366 11.228324 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419905 33 H 3.151397 1.080335 2.874138 4.065696 4.433465 34 H 5.149542 5.491348 4.171491 2.767694 2.225735 35 H 7.391324 6.921436 6.321634 5.349450 3.795243 36 H 5.952338 4.887293 2.759249 2.183887 2.210240 37 H 9.278939 9.327619 7.024234 5.724511 5.841908 38 H 11.210039 10.980639 8.580002 7.379453 7.366681 39 H 13.431718 13.001115 10.602614 9.474127 9.315758 40 H 12.398648 11.382414 9.272098 8.418299 7.927995 41 H 9.924908 8.984294 6.846271 5.938473 5.481017 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897865 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052074 3.624842 2.650159 22 C 3.092660 4.135021 4.649205 4.579712 3.878134 23 C 4.718203 5.569414 6.307024 6.611247 6.137378 24 C 4.833700 5.573209 6.001699 6.182352 5.779599 25 C 6.094673 6.660959 6.900979 7.105825 6.849907 26 C 7.172773 7.728073 8.082185 8.395449 8.157440 27 C 8.381279 8.833875 9.055093 9.369156 9.222076 28 C 8.656474 9.010121 9.005419 9.230139 9.168019 29 C 7.798000 8.124673 7.972074 8.083552 8.035563 30 C 6.483494 6.908587 6.851656 6.937785 6.793218 31 C 10.024057 10.306626 10.218855 10.447931 10.453126 32 H 5.582332 6.220288 6.902671 6.486643 5.656844 33 H 5.540243 6.146013 6.023066 4.903304 3.887671 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368155 3.693212 2.727977 37 H 5.536815 6.330123 7.157632 7.569125 7.140507 38 H 7.225984 7.856095 8.393703 8.769996 8.468473 39 H 9.247001 9.701391 9.994846 10.366164 10.219184 40 H 8.292904 8.531317 8.197506 8.227243 8.255049 41 H 5.928070 6.327244 6.119171 6.070528 5.927790 42 H 4.310610 5.248960 5.263817 4.244439 2.945132 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507170 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449928 6.306076 5.207904 4.267767 2.792789 29 C 6.488545 5.517929 4.953506 3.764531 2.421822 30 C 5.127010 4.131789 3.772277 2.485396 1.400516 31 C 8.830997 7.726967 6.621921 5.705962 4.230996 32 H 6.309961 7.333522 9.053362 9.471160 10.902313 33 H 5.002880 6.454097 8.788198 8.598619 9.772770 34 H 2.964923 3.067701 4.270523 4.687963 6.036503 35 H 4.858432 5.260362 6.671382 6.278333 6.992205 36 H 1.085505 2.130841 4.485783 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723315 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654642 3.406431 40 H 6.951301 6.156312 5.896645 4.634809 3.406415 41 H 4.470477 3.733074 4.038150 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199312 7.343154 43 H 3.081660 4.108574 6.086775 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629703 12.757671 11.381151 33 H 11.050488 12.173451 12.159537 11.018958 9.769892 34 H 6.968436 8.247958 8.695381 7.980225 6.649339 35 H 8.122329 8.979100 8.848428 7.833039 6.838971 36 H 6.261102 7.325504 7.309321 6.224374 4.934125 37 H 2.912927 4.246636 5.282457 5.310190 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601349 9.716023 9.741270 8.657755 7.390730 43 H 8.486309 9.700893 9.954387 9.052043 7.739512 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092842 5.545542 6.112543 0.000000 35 H 9.976233 7.940890 7.014246 4.185934 0.000000 36 H 8.628589 6.877394 4.862718 3.975740 5.102268 37 H 6.624861 9.745706 9.765945 4.961056 7.463630 38 H 4.587228 11.773288 11.260056 6.861111 8.498276 39 H 2.673160 14.057186 13.151598 9.032955 9.902321 40 H 2.673733 13.235326 11.204442 8.595480 7.992884 41 H 4.601418 10.754044 8.888979 6.245393 6.144683 42 H 11.049363 5.193823 2.567973 4.796049 6.230224 43 H 11.315233 4.804200 3.524018 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609990 2.252504 0.000000 39 H 8.324490 4.699815 2.461205 0.000000 40 H 6.547625 6.332070 4.958371 4.300149 0.000000 41 H 4.131991 4.784566 4.295095 4.957959 2.484111 42 H 2.488559 7.486896 8.828644 10.682497 8.926479 43 H 3.233018 6.967309 8.513305 10.567556 9.494085 41 42 43 41 H 0.000000 42 H 6.576306 0.000000 43 H 7.116873 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968728080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2557 1403. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000591 -0.000000253 -0.000000699 2 9 -0.000000406 0.000000173 0.000000427 3 9 -0.000000719 0.000001472 0.000000476 4 8 0.000000299 0.000000910 -0.000000692 5 1 0.000000288 0.000001231 -0.000000862 6 7 -0.000000580 0.000002632 -0.000000234 7 7 -0.000000112 0.000001853 -0.000000785 8 7 -0.000000195 0.000001959 -0.000000290 9 7 0.000000147 -0.000000554 0.000000017 10 7 0.000000344 -0.000003448 0.000000789 11 6 -0.000000099 0.000002638 -0.000000729 12 6 -0.000000506 0.000002462 -0.000000469 13 6 -0.000000174 0.000001450 -0.000000253 14 6 -0.000000008 0.000001042 -0.000000301 15 6 -0.000000342 0.000000565 0.000000121 16 6 -0.000000168 0.000000485 0.000000066 17 6 -0.000000417 0.000000479 0.000000433 18 6 -0.000000853 0.000000349 0.000000947 19 6 -0.000001022 0.000000863 0.000000892 20 6 -0.000000664 0.000000879 0.000000562 21 6 -0.000000026 0.000000412 -0.000000109 22 6 0.000000253 -0.000000106 -0.000000277 23 6 0.000000677 -0.000000945 -0.000000559 24 6 0.000000461 -0.000000985 -0.000000158 25 6 0.000000397 -0.000001531 0.000000098 26 6 0.000000793 -0.000001996 -0.000000262 27 6 0.000000700 -0.000002743 -0.000000039 28 6 0.000000414 -0.000002528 0.000000349 29 6 0.000000144 -0.000001927 0.000000461 30 6 0.000000065 -0.000001623 0.000000391 31 6 0.000000290 -0.000002903 0.000000948 32 1 -0.000000099 0.000002660 -0.000000800 33 1 -0.000000733 0.000002443 0.000000067 34 1 0.000000078 0.000000405 -0.000000243 35 1 -0.000000894 0.000000085 0.000001179 36 1 -0.000000234 0.000000439 0.000000097 37 1 0.000000933 -0.000001236 -0.000000768 38 1 0.000000986 -0.000001981 -0.000000468 39 1 0.000000930 -0.000002877 -0.000000068 40 1 -0.000000193 -0.000002038 0.000000986 41 1 -0.000000157 -0.000001185 0.000000607 42 1 -0.000000324 0.000001489 -0.000000123 43 1 0.000000136 0.000001481 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000055 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= 5.87D-11 DEPred=-3.74D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.42998283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31833 0.68167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 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-0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.565921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602464 5.320584 7.275782 2 9 0 -1.119143 7.952091 3.828795 3 9 0 3.884888 9.618815 3.853086 4 8 0 3.103368 5.632185 4.900488 5 1 0 3.261686 5.388479 3.966737 6 7 0 5.284399 7.423970 0.958196 7 7 0 4.383072 6.024205 2.473704 8 7 0 4.961325 7.076797 3.091395 9 7 0 2.044155 7.546156 8.476810 10 7 0 -0.357442 9.391260 15.466281 11 6 0 4.599612 6.279313 1.195774 12 6 0 5.489955 7.900209 2.173465 13 6 0 4.931844 7.178712 4.542064 14 6 0 3.527084 6.935587 5.058856 15 6 0 2.413303 8.014045 4.917159 16 6 0 1.054580 7.524872 4.576895 17 6 0 0.110765 8.382485 4.145528 18 6 0 0.345770 9.813735 4.261800 19 6 0 1.634921 10.188182 4.203254 20 6 0 2.660095 9.353695 4.354612 21 6 0 3.056714 7.588216 6.290876 22 6 0 2.273413 6.928334 7.355948 23 6 0 0.972411 5.537708 8.855431 24 6 0 1.307087 6.770670 9.344713 25 6 0 0.949166 7.317499 10.667128 26 6 0 0.335832 6.520295 11.642512 27 6 0 -0.003911 7.049116 12.877446 28 6 0 0.273116 8.393227 13.154181 29 6 0 0.890654 9.198559 12.191402 30 6 0 1.224786 8.659449 10.958074 31 6 0 -0.076172 8.946292 14.435025 32 1 0 4.250936 5.616881 0.416925 33 1 0 5.997918 8.817110 2.434979 34 1 0 0.823163 6.473156 4.691293 35 1 0 -0.477138 10.450480 4.580997 36 1 0 3.682839 8.380593 6.688905 37 1 0 0.394866 4.755532 9.325774 38 1 0 0.127595 5.474597 11.443625 39 1 0 -0.477691 6.429055 13.629985 40 1 0 1.103468 10.238327 12.413158 41 1 0 1.702870 9.273255 10.204049 42 1 0 5.311364 8.158830 4.820308 43 1 0 5.575013 6.403443 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702351 5.077676 4.277503 0.977930 0.000000 6 N 7.608730 7.037372 3.893118 4.848614 4.157633 7 N 5.593461 5.985598 3.882281 2.771390 1.972511 8 N 5.645823 6.187244 2.863694 2.968455 2.550571 9 N 2.567242 5.636957 5.391014 4.192290 5.145747 10 N 9.353925 11.750850 12.365898 11.736432 12.702750 11 C 6.846061 6.514226 4.327171 4.047521 3.203415 12 C 6.913805 6.813442 2.889805 4.275090 3.806547 13 C 4.691549 6.141768 2.743157 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918330 16 C 3.527471 2.338214 3.594320 2.807937 3.131738 17 C 4.625893 1.340982 3.982215 4.133979 4.350211 18 C 5.554437 2.408149 3.567968 5.049518 5.307779 19 C 5.756300 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743979 4.999832 4.701657 2.897950 3.851570 23 C 1.714468 5.955746 7.082472 4.493493 5.400220 24 C 2.543713 6.140659 6.701862 4.926856 5.886725 25 C 3.989448 7.172406 7.768249 6.382398 7.346026 26 C 4.702339 8.075962 9.103394 7.341858 8.292114 27 C 6.078396 9.161724 10.157026 8.677253 9.634447 28 C 6.764901 9.439058 10.052728 9.151892 10.117766 29 C 6.301482 8.690579 8.869586 8.412642 9.369290 30 C 4.984971 7.537969 7.647051 7.027642 7.982919 31 C 8.198679 10.703660 11.318997 10.583013 11.549215 32 H 7.358404 6.777301 5.287407 4.628119 3.692147 33 H 7.414789 7.303666 2.668081 4.959930 4.646371 34 H 2.935186 2.589151 4.468995 2.439329 2.765483 35 H 6.156495 2.686991 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100949 3.329860 4.066978 37 H 2.445413 6.536589 8.110616 5.261907 6.110529 38 H 4.423785 8.104194 9.429108 7.189764 8.107638 39 H 6.777289 9.939538 11.171142 9.469060 10.413650 40 H 7.129223 9.157410 9.021913 9.036390 9.976019 41 H 4.920207 7.095991 6.724236 6.583809 7.511687 42 H 5.276451 6.509782 2.258741 3.356428 3.550296 43 H 4.720331 6.964687 3.799636 2.590052 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142709 0.000000 10 N 15.690288 14.234345 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192431 14.598433 13 C 3.609509 2.431492 1.454543 4.894486 12.337359 14 C 4.487993 2.871644 2.438829 3.775485 11.376923 15 C 4.925928 3.716170 3.271736 3.609198 10.993531 16 C 5.567453 4.213582 4.203586 4.023562 11.138040 17 C 6.151775 5.158400 5.132635 4.816373 11.375249 18 C 6.404283 5.818731 5.492178 5.078655 11.234473 19 C 5.611592 5.280377 4.688486 5.040938 11.465617 20 C 4.706001 4.194278 3.475002 4.543028 11.514171 21 C 5.781611 4.333146 3.758426 2.409430 9.954672 22 C 7.088225 5.394851 5.043146 1.300228 8.874959 23 C 9.193342 7.252291 7.176652 2.307781 7.766705 24 C 9.304810 7.565029 7.249217 1.377644 6.863799 25 C 10.633388 8.977556 8.575960 2.459426 5.388838 26 C 11.809299 10.034605 9.737888 3.740645 4.831591 27 C 13.045124 11.337279 10.973655 4.879264 3.508945 28 C 13.220986 11.686599 11.179085 5.072663 2.596051 29 C 12.191762 10.803108 10.192269 4.226013 3.509945 30 C 10.862984 9.428882 8.851618 2.840327 4.833521 31 C 14.583487 13.095672 12.551865 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129342 7.331527 14.509827 34 H 5.894293 4.218081 4.477548 4.119744 11.225396 35 H 7.448473 6.903204 6.570960 5.474429 10.937353 36 H 6.026703 4.879632 4.034412 2.564796 9.715331 37 H 10.052088 8.029083 8.068971 3.350892 7.730573 38 H 11.846388 9.943371 9.782215 4.094698 5.635359 39 H 13.955851 12.175940 11.877051 5.844898 3.487277 40 H 12.514669 11.283056 10.572303 4.860814 3.489032 41 H 10.086278 8.803297 8.125995 2.466313 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123984 43 H 4.147420 2.789976 2.085687 5.107587 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651660 4.123906 2.679837 1.556810 0.000000 16 C 5.054765 5.058647 3.892842 2.587049 1.483643 17 C 5.768373 5.749549 4.984889 3.820853 2.456185 18 C 6.323593 5.872424 5.296600 4.363461 2.818346 19 C 5.754440 4.920991 4.476762 3.858978 2.417108 20 C 4.815787 3.857218 3.150640 2.663621 1.473780 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176473 3.879161 2.616941 2.673206 23 C 8.507462 8.404659 6.080719 4.784810 4.870154 24 C 8.802691 8.378488 6.030821 4.829510 4.730003 25 C 10.203438 9.648867 7.307352 6.184193 5.974196 26 C 11.285931 10.868855 8.483702 7.328103 7.195662 27 C 12.579606 12.061598 9.687985 8.579695 8.374973 28 C 12.891497 12.166948 9.866476 8.845752 8.518962 29 C 11.965876 11.099475 8.883882 7.933790 7.525699 30 C 10.599859 9.794768 7.556457 6.563007 6.190459 31 C 14.291728 13.506366 11.228323 10.243971 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149543 5.491346 4.171491 2.767695 2.225735 35 H 7.391329 6.921437 6.321635 5.349450 3.795243 36 H 5.952339 4.887293 2.759249 2.183887 2.210240 37 H 9.278939 9.327619 7.024234 5.724511 5.841908 38 H 11.210039 10.980637 8.579998 7.379451 7.366683 39 H 13.431718 13.001114 10.602611 9.474126 9.315760 40 H 12.398650 11.382415 9.272099 8.418300 7.927995 41 H 9.924909 8.984295 6.846273 5.938474 5.481016 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624841 2.650158 22 C 3.092660 4.135020 4.649204 4.579711 3.878133 23 C 4.718203 5.569414 6.307022 6.611246 6.137378 24 C 4.833702 5.573209 6.001698 6.182351 5.779599 25 C 6.094674 6.660959 6.900979 7.105825 6.849908 26 C 7.172776 7.728077 8.082187 8.395450 8.157441 27 C 8.381282 8.833878 9.055095 9.369157 9.222078 28 C 8.656475 9.010122 9.005418 9.230139 9.168020 29 C 7.798000 8.124671 7.972071 8.083550 8.035563 30 C 6.483493 6.908584 6.851652 6.937783 6.793218 31 C 10.024059 10.306627 10.218854 10.447931 10.453127 32 H 5.582336 6.220294 6.902679 6.486649 5.656848 33 H 5.540241 6.146011 6.023065 4.903303 3.887670 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368153 3.693210 2.727976 37 H 5.536815 6.330122 7.157630 7.569124 7.140506 38 H 7.225989 7.856100 8.393708 8.769999 8.468475 39 H 9.247005 9.701396 9.994850 10.366167 10.219186 40 H 8.292903 8.531314 8.197501 8.227240 8.255049 41 H 5.928068 6.327238 6.119163 6.070523 5.927788 42 H 4.310610 5.248960 5.263817 4.244439 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406150 3.778418 2.421960 28 C 7.449928 6.306077 5.207904 4.267767 2.792789 29 C 6.488546 5.517930 4.953505 3.764531 2.421822 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830997 7.726967 6.621921 5.705962 4.230996 32 H 6.309962 7.333523 9.053363 9.471160 10.902314 33 H 5.002880 6.454096 8.788197 8.598619 9.772769 34 H 2.964923 3.067702 4.270525 4.687965 6.036505 35 H 4.858430 5.260360 6.671379 6.278331 6.992203 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292690 4.840143 2.723316 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654642 3.406431 40 H 6.951302 6.156313 5.896645 4.634809 3.406415 41 H 4.470478 3.733075 4.038150 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199312 7.343154 43 H 3.081660 4.108573 6.086774 6.124487 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757673 11.381152 33 H 11.050486 12.173449 12.159537 11.018958 9.769893 34 H 6.968440 8.247962 8.695384 7.980226 6.649340 35 H 8.122331 8.979102 8.848427 7.833034 6.838966 36 H 6.261101 7.325503 7.309321 6.224374 4.934125 37 H 2.912928 4.246636 5.282457 5.310190 4.312045 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601347 9.716022 9.741269 8.657755 7.390732 43 H 8.486305 9.700889 9.954385 9.052043 7.739512 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092845 5.545544 6.112541 0.000000 35 H 9.976233 7.940897 7.014245 4.185934 0.000000 36 H 8.628589 6.877395 4.862718 3.975740 5.102265 37 H 6.624861 9.745707 9.765945 4.961057 7.463627 38 H 4.587228 11.773288 11.260053 6.861117 8.498280 39 H 2.673161 14.057187 13.151596 9.032961 9.902325 40 H 2.673733 13.235328 11.204443 8.595480 7.992876 41 H 4.601418 10.754046 8.888980 6.245391 6.144673 42 H 11.049362 5.193823 2.567973 4.796049 6.230224 43 H 11.315231 4.804199 3.524019 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609988 2.252505 0.000000 39 H 8.324488 4.699815 2.461205 0.000000 40 H 6.547626 6.332069 4.958371 4.300149 0.000000 41 H 4.131993 4.784565 4.295095 4.957959 2.484111 42 H 2.488559 7.486896 8.828641 10.682494 8.926481 43 H 3.233017 6.967309 8.513300 10.567551 9.494086 41 42 43 41 H 0.000000 42 H 6.576309 0.000000 43 H 7.116875 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967819495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3294 2691. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000610 -0.000000251 -0.000000680 2 9 -0.000000388 0.000000170 0.000000425 3 9 -0.000000808 0.000001437 0.000000515 4 8 0.000000310 0.000000900 -0.000000747 5 1 0.000000275 0.000001245 -0.000000808 6 7 -0.000000525 0.000002745 -0.000000348 7 7 -0.000000005 0.000002023 -0.000000717 8 7 -0.000000249 0.000001973 -0.000000455 9 7 0.000000156 -0.000000540 -0.000000029 10 7 0.000000339 -0.000003426 0.000000842 11 6 -0.000000222 0.000002487 -0.000000650 12 6 -0.000000483 0.000002358 -0.000000179 13 6 -0.000000115 0.000001472 -0.000000398 14 6 0.000000010 0.000000929 -0.000000362 15 6 -0.000000299 0.000000725 0.000000125 16 6 -0.000000206 0.000000498 0.000000086 17 6 -0.000000440 0.000000379 0.000000459 18 6 -0.000000822 0.000000389 0.000000880 19 6 -0.000000839 0.000000741 0.000000899 20 6 -0.000000705 0.000000974 0.000000516 21 6 -0.000000086 0.000000435 -0.000000080 22 6 0.000000216 -0.000000130 -0.000000204 23 6 0.000000706 -0.000000941 -0.000000567 24 6 0.000000430 -0.000001026 -0.000000201 25 6 0.000000425 -0.000001523 0.000000019 26 6 0.000000673 -0.000002001 -0.000000143 27 6 0.000000691 -0.000002349 0.000000068 28 6 0.000000365 -0.000002514 0.000000484 29 6 0.000000045 -0.000002123 0.000000769 30 6 0.000000126 -0.000001548 0.000000469 31 6 0.000000418 -0.000003117 0.000000454 32 1 -0.000000120 0.000002648 -0.000000849 33 1 -0.000000730 0.000002429 0.000000047 34 1 0.000000069 0.000000384 -0.000000236 35 1 -0.000000948 0.000000108 0.000001191 36 1 -0.000000215 0.000000461 0.000000121 37 1 0.000000938 -0.000001240 -0.000000760 38 1 0.000000941 -0.000002012 -0.000000516 39 1 0.000000918 -0.000002852 -0.000000167 40 1 -0.000000138 -0.000002095 0.000000957 41 1 -0.000000094 -0.000001195 0.000000586 42 1 -0.000000343 0.000001476 -0.000000110 43 1 0.000000119 0.000001498 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003426 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000030 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= 6.37D-12 DEPred=-5.57D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.81786069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66623 0.33377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 0.00000 2.74869 R13 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D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 YES Predicted change in Energy=-1.019277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602468 5.320581 7.275784 2 9 0 -1.119142 7.952089 3.828799 3 9 0 3.884889 9.618815 3.853090 4 8 0 3.103369 5.632183 4.900488 5 1 0 3.261685 5.388479 3.966736 6 7 0 5.284395 7.423974 0.958195 7 7 0 4.383067 6.024208 2.473702 8 7 0 4.961323 7.076798 3.091394 9 7 0 2.044157 7.546154 8.476811 10 7 0 -0.357449 9.391264 15.466277 11 6 0 4.599606 6.279318 1.195771 12 6 0 5.489954 7.900211 2.173464 13 6 0 4.931846 7.178711 4.542063 14 6 0 3.527086 6.935585 5.058856 15 6 0 2.413305 8.014043 4.917161 16 6 0 1.054582 7.524871 4.576898 17 6 0 0.110766 8.382483 4.145531 18 6 0 0.345772 9.813734 4.261803 19 6 0 1.634923 10.188181 4.203257 20 6 0 2.660097 9.353694 4.354614 21 6 0 3.056717 7.588214 6.290877 22 6 0 2.273416 6.928332 7.355950 23 6 0 0.972414 5.537706 8.855432 24 6 0 1.307089 6.770669 9.344714 25 6 0 0.949167 7.317499 10.667128 26 6 0 0.335831 6.520296 11.642512 27 6 0 -0.003914 7.049118 12.877444 28 6 0 0.273113 8.393229 13.154179 29 6 0 0.890654 9.198560 12.191400 30 6 0 1.224787 8.659448 10.958074 31 6 0 -0.076176 8.946295 14.435022 32 1 0 4.250927 5.616888 0.416922 33 1 0 5.997919 8.817110 2.434979 34 1 0 0.823165 6.473155 4.691296 35 1 0 -0.477136 10.450478 4.581000 36 1 0 3.682842 8.380591 6.688905 37 1 0 0.394869 4.755530 9.325776 38 1 0 0.127592 5.474598 11.443625 39 1 0 -0.477697 6.429058 13.629983 40 1 0 1.103468 10.238327 12.413156 41 1 0 1.702873 9.273254 10.204049 42 1 0 5.311366 8.158827 4.820308 43 1 0 5.575014 6.403441 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949714 5.274362 0.000000 4 O 2.826983 4.935593 4.195360 0.000000 5 H 3.702352 5.077674 4.277503 0.977930 0.000000 6 N 7.608731 7.037368 3.893117 4.848614 4.157634 7 N 5.593462 5.985593 3.882279 2.771390 1.972511 8 N 5.645824 6.187241 2.863693 2.968455 2.550571 9 N 2.567242 5.636955 5.391012 4.192291 5.145747 10 N 9.353925 11.750843 12.365894 11.736433 12.702750 11 C 6.846062 6.514220 4.327170 4.047522 3.203416 12 C 6.913806 6.813440 2.889805 4.275090 3.806547 13 C 4.691549 6.141767 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918329 16 C 3.527472 2.338213 3.594320 2.807936 3.131736 17 C 4.625894 1.340982 3.982216 4.133979 4.350209 18 C 5.554438 2.408149 3.567968 5.049517 5.307777 19 C 5.756301 3.567239 2.347157 4.837311 5.073405 20 C 5.090954 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279026 2.400295 3.206630 22 C 1.743979 4.999832 4.701656 2.897950 3.851570 23 C 1.714468 5.955745 7.082471 4.493493 5.400220 24 C 2.543713 6.140657 6.701860 4.926857 5.886726 25 C 3.989448 7.172402 7.768246 6.382399 7.346027 26 C 4.702340 8.075957 9.103391 7.341859 8.292114 27 C 6.078396 9.161718 10.157023 8.677255 9.634447 28 C 6.764901 9.439052 10.052724 9.151893 10.117766 29 C 6.301482 8.690574 8.869582 8.412643 9.369290 30 C 4.984971 7.537966 7.647047 7.027642 7.982919 31 C 8.198679 10.703653 11.318993 10.583014 11.549215 32 H 7.358405 6.777293 5.287405 4.628119 3.692147 33 H 7.414789 7.303667 2.668082 4.959931 4.646371 34 H 2.935186 2.589151 4.468995 2.439329 2.765482 35 H 6.156497 2.686991 4.499865 6.011494 6.322969 36 H 3.746471 5.605611 3.100947 3.329860 4.066978 37 H 2.445413 6.536588 8.110615 5.261908 6.110529 38 H 4.423786 8.104190 9.429106 7.189765 8.107640 39 H 6.777290 9.939532 11.171139 9.469062 10.413651 40 H 7.129223 9.157406 9.021909 9.036391 9.976018 41 H 4.920207 7.095989 6.724232 6.583809 7.511687 42 H 5.276451 6.509782 2.258741 3.356428 3.550297 43 H 4.720331 6.964686 3.799636 2.590052 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619980 6.142709 0.000000 10 N 15.690286 14.234345 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598433 13 C 3.609509 2.431492 1.454543 4.894487 12.337361 14 C 4.487993 2.871643 2.438828 3.775485 11.376923 15 C 4.925926 3.716168 3.271735 3.609197 10.993528 16 C 5.567451 4.213578 4.203584 4.023560 11.138036 17 C 6.151771 5.158395 5.132633 4.816371 11.375243 18 C 6.404278 5.818726 5.492176 5.078654 11.234466 19 C 5.611588 5.280373 4.688484 5.040937 11.465611 20 C 4.705999 4.194275 3.475000 4.543026 11.514167 21 C 5.781611 4.333145 3.758426 2.409430 9.954672 22 C 7.088224 5.394851 5.043146 1.300228 8.874959 23 C 9.193343 7.252291 7.176653 2.307781 7.766705 24 C 9.304809 7.565029 7.249218 1.377644 6.863799 25 C 10.633387 8.977556 8.575960 2.459426 5.388838 26 C 11.809299 10.034605 9.737890 3.740645 4.831591 27 C 13.045123 11.337280 10.973657 4.879264 3.508944 28 C 13.220985 11.686599 11.179086 5.072663 2.596051 29 C 12.191760 10.803107 10.192269 4.226013 3.509945 30 C 10.862983 9.428881 8.851618 2.840327 4.833521 31 C 14.583486 13.095672 12.551865 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129342 7.331527 14.509827 34 H 5.894292 4.218078 4.477547 4.119742 11.225392 35 H 7.448469 6.903199 6.570958 5.474428 10.937345 36 H 6.026702 4.879631 4.034412 2.564796 9.715331 37 H 10.052088 8.029084 8.068972 3.350892 7.730573 38 H 11.846389 9.943373 9.782217 4.094698 5.635359 39 H 13.955851 12.175941 11.877052 5.844898 3.487276 40 H 12.514667 11.283055 10.572302 4.860814 3.489032 41 H 10.086276 8.803296 8.125994 2.466313 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123986 43 H 4.147420 2.789977 2.085687 5.107589 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651658 4.123906 2.679837 1.556810 0.000000 16 C 5.054761 5.058646 3.892841 2.587048 1.483643 17 C 5.768367 5.749547 4.984888 3.820853 2.456185 18 C 6.323587 5.872422 5.296599 4.363461 2.818346 19 C 5.754435 4.920989 4.476762 3.858978 2.417108 20 C 4.815783 3.857217 3.150640 2.663621 1.473780 21 C 5.482136 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673206 23 C 8.507462 8.404659 6.080720 4.784810 4.870154 24 C 8.802690 8.378488 6.030822 4.829510 4.730002 25 C 10.203437 9.648867 7.307354 6.184193 5.974195 26 C 11.285931 10.868856 8.483704 7.328103 7.195660 27 C 12.579605 12.061598 9.687988 8.579696 8.374971 28 C 12.891496 12.166947 9.866478 8.845752 8.518960 29 C 11.965874 11.099474 8.883883 7.933790 7.525696 30 C 10.599857 9.794767 7.556458 6.563007 6.190457 31 C 14.291727 13.506365 11.228325 10.243971 9.882120 32 H 1.080276 3.135951 4.463152 4.879596 5.419904 33 H 3.151397 1.080335 2.874138 4.065696 4.433464 34 H 5.149541 5.491347 4.171491 2.767694 2.225735 35 H 7.391323 6.921435 6.321634 5.349450 3.795243 36 H 5.952338 4.887293 2.759249 2.183887 2.210240 37 H 9.278939 9.327619 7.024235 5.724512 5.841907 38 H 11.210039 10.980638 8.580001 7.379452 7.366682 39 H 13.431718 13.001115 10.602614 9.474127 9.315758 40 H 12.398647 11.382414 9.272100 8.418299 7.927992 41 H 9.924907 8.984294 6.846274 5.938473 5.481014 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897865 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052074 3.624842 2.650158 22 C 3.092660 4.135021 4.649204 4.579712 3.878133 23 C 4.718202 5.569413 6.307022 6.611246 6.137377 24 C 4.833700 5.573207 6.001696 6.182349 5.779597 25 C 6.094672 6.660956 6.900976 7.105822 6.849906 26 C 7.172773 7.728073 8.082184 8.395447 8.157439 27 C 8.381278 8.833874 9.055090 9.369153 9.222075 28 C 8.656472 9.010117 9.005413 9.230135 9.168017 29 C 7.797997 8.124667 7.972067 8.083546 8.035559 30 C 6.483490 6.908581 6.851648 6.937780 6.793215 31 C 10.024055 10.306622 10.218849 10.447926 10.453123 32 H 5.582331 6.220287 6.902671 6.486642 5.656844 33 H 5.540242 6.146011 6.023065 4.903303 3.887670 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727976 37 H 5.536814 6.330121 7.157629 7.569123 7.140505 38 H 7.225986 7.856096 8.393704 8.769996 8.468473 39 H 9.247002 9.701391 9.994845 10.366163 10.219183 40 H 8.292900 8.531310 8.197496 8.227236 8.255045 41 H 5.928065 6.327236 6.119161 6.070520 5.927785 42 H 4.310611 5.248961 5.263817 4.244439 2.945133 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792788 29 C 6.488545 5.517930 4.953506 3.764531 2.421822 30 C 5.127011 4.131789 3.772276 2.485396 1.400516 31 C 8.830997 7.726967 6.621921 5.705962 4.230996 32 H 6.309961 7.333522 9.053363 9.471160 10.902313 33 H 5.002880 6.454096 8.788197 8.598619 9.772769 34 H 2.964923 3.067701 4.270523 4.687963 6.036502 35 H 4.858431 5.260361 6.671379 6.278330 6.992200 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723316 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654642 3.406431 40 H 6.951301 6.156313 5.896645 4.634809 3.406415 41 H 4.470478 3.733075 4.038150 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199312 7.343155 43 H 3.081661 4.108575 6.086776 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244605 13.629703 12.757670 11.381150 33 H 11.050487 12.173450 12.159537 11.018957 9.769892 34 H 6.968437 8.247958 8.695380 7.980222 6.649337 35 H 8.122327 8.979097 8.848421 7.833029 6.838962 36 H 6.261102 7.325504 7.309321 6.224375 4.934126 37 H 2.912928 4.246636 5.282457 5.310190 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601349 9.716023 9.741271 8.657756 7.390732 43 H 8.486310 9.700894 9.954389 9.052046 7.739515 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092840 5.545541 6.112542 0.000000 35 H 9.976226 7.940889 7.014245 4.185934 0.000000 36 H 8.628590 6.877394 4.862717 3.975740 5.102266 37 H 6.624861 9.745707 9.765945 4.961056 7.463627 38 H 4.587228 11.773288 11.260055 6.861114 8.498276 39 H 2.673160 14.057186 13.151597 9.032957 9.902319 40 H 2.673733 13.235325 11.204442 8.595476 7.992872 41 H 4.601418 10.754043 8.888979 6.245389 6.144671 42 H 11.049364 5.193823 2.567973 4.796049 6.230224 43 H 11.315236 4.804200 3.524018 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609989 2.252505 0.000000 39 H 8.324489 4.699815 2.461205 0.000000 40 H 6.547626 6.332069 4.958371 4.300149 0.000000 41 H 4.131992 4.784565 4.295095 4.957959 2.484111 42 H 2.488559 7.486897 8.828643 10.682496 8.926482 43 H 3.233019 6.967310 8.513304 10.567556 9.494089 41 42 43 41 H 0.000000 42 H 6.576309 0.000000 43 H 7.116878 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969752786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3267 1796. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2655 2477. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000614 -0.000000232 -0.000000690 2 9 -0.000000372 0.000000182 0.000000417 3 9 -0.000000776 0.000001436 0.000000480 4 8 0.000000301 0.000000901 -0.000000711 5 1 0.000000288 0.000001235 -0.000000827 6 7 -0.000000491 0.000002701 -0.000000298 7 7 -0.000000046 0.000001970 -0.000000724 8 7 -0.000000231 0.000001973 -0.000000411 9 7 0.000000188 -0.000000526 -0.000000030 10 7 0.000000362 -0.000003439 0.000000868 11 6 -0.000000142 0.000002502 -0.000000664 12 6 -0.000000567 0.000002433 -0.000000293 13 6 -0.000000131 0.000001471 -0.000000372 14 6 -0.000000017 0.000000937 -0.000000330 15 6 -0.000000298 0.000000695 0.000000133 16 6 -0.000000211 0.000000496 0.000000074 17 6 -0.000000451 0.000000389 0.000000459 18 6 -0.000000822 0.000000406 0.000000899 19 6 -0.000000945 0.000000761 0.000000888 20 6 -0.000000672 0.000000956 0.000000573 21 6 -0.000000060 0.000000424 -0.000000091 22 6 0.000000180 -0.000000119 -0.000000243 23 6 0.000000687 -0.000000966 -0.000000574 24 6 0.000000430 -0.000001030 -0.000000194 25 6 0.000000415 -0.000001528 0.000000022 26 6 0.000000675 -0.000002028 -0.000000124 27 6 0.000000723 -0.000002371 0.000000065 28 6 0.000000366 -0.000002484 0.000000528 29 6 0.000000032 -0.000002128 0.000000744 30 6 0.000000110 -0.000001499 0.000000469 31 6 0.000000407 -0.000003118 0.000000408 32 1 -0.000000096 0.000002640 -0.000000831 33 1 -0.000000736 0.000002430 0.000000050 34 1 0.000000076 0.000000394 -0.000000245 35 1 -0.000000930 0.000000095 0.000001179 36 1 -0.000000219 0.000000456 0.000000116 37 1 0.000000944 -0.000001241 -0.000000755 38 1 0.000000956 -0.000002009 -0.000000513 39 1 0.000000937 -0.000002869 -0.000000161 40 1 -0.000000146 -0.000002087 0.000000946 41 1 -0.000000116 -0.000001195 0.000000583 42 1 -0.000000333 0.000001485 -0.000000110 43 1 0.000000114 0.000001501 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000036 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= -4.64D-11 DEPred=-1.02D-12 R= 4.55D+01 Trust test= 4.55D+01 RLast= 9.59D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.42948100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 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=-5.828354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602446 5.320595 7.275774 2 9 0 -1.119148 7.952091 3.828777 3 9 0 3.884879 9.618817 3.853074 4 8 0 3.103364 5.632190 4.900490 5 1 0 3.261692 5.388480 3.966742 6 7 0 5.284416 7.423955 0.958203 7 7 0 4.383092 6.024192 2.473716 8 7 0 4.961330 7.076796 3.091403 9 7 0 2.044144 7.546163 8.476807 10 7 0 -0.357410 9.391243 15.466299 11 6 0 4.599639 6.279294 1.195785 12 6 0 5.489958 7.900207 2.173469 13 6 0 4.931840 7.178721 4.542071 14 6 0 3.527077 6.935594 5.058855 15 6 0 2.413295 8.014049 4.917151 16 6 0 1.054574 7.524875 4.576883 17 6 0 0.110758 8.382486 4.145514 18 6 0 0.345762 9.813737 4.261786 19 6 0 1.634913 10.188184 4.203242 20 6 0 2.660087 9.353699 4.354602 21 6 0 3.056700 7.588226 6.290872 22 6 0 2.273398 6.928344 7.355943 23 6 0 0.972396 5.537716 8.855425 24 6 0 1.307076 6.770676 9.344710 25 6 0 0.949163 7.317501 10.667129 26 6 0 0.335829 6.520295 11.642511 27 6 0 -0.003906 7.049111 12.877449 28 6 0 0.273130 8.393219 13.154190 29 6 0 0.890667 9.198553 12.191412 30 6 0 1.224791 8.659448 10.958080 31 6 0 -0.076148 8.946279 14.435038 32 1 0 4.250975 5.616851 0.416939 33 1 0 5.997910 8.817115 2.434980 34 1 0 0.823158 6.473158 4.691280 35 1 0 -0.477147 10.450481 4.580981 36 1 0 3.682823 8.380604 6.688902 37 1 0 0.394852 4.755539 9.325768 38 1 0 0.127585 5.474599 11.443620 39 1 0 -0.477685 6.429049 13.629988 40 1 0 1.103488 10.238319 12.413173 41 1 0 1.702874 9.273255 10.204056 42 1 0 5.311354 8.158841 4.820311 43 1 0 5.575008 6.403457 4.967597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826981 4.935597 4.195359 0.000000 5 H 3.702351 5.077687 4.277504 0.977930 0.000000 6 N 7.608727 7.037383 3.893122 4.848612 4.157629 7 N 5.593461 5.985619 3.882290 2.771390 1.972510 8 N 5.645822 6.187251 2.863698 2.968454 2.550568 9 N 2.567242 5.636965 5.391021 4.192288 5.145746 10 N 9.353924 11.750885 12.365913 11.736428 12.702748 11 C 6.846060 6.514248 4.327180 4.047520 3.203413 12 C 6.913803 6.813444 2.889805 4.275087 3.806543 13 C 4.691549 6.141770 2.743158 2.421476 2.515027 14 C 3.350695 4.912613 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479863 2.918333 16 C 3.527467 2.338214 3.594319 2.807938 3.131745 17 C 4.625888 1.340982 3.982214 4.133981 4.350220 18 C 5.554431 2.408149 3.567968 5.049519 5.307787 19 C 5.756295 3.567238 2.347157 4.837311 5.073411 20 C 5.090951 4.064925 1.349790 3.787362 4.029308 21 C 2.868282 4.861277 3.279030 2.400294 3.206631 22 C 1.743978 4.999833 4.701661 2.897949 3.851570 23 C 1.714468 5.955749 7.082476 4.493491 5.400219 24 C 2.543713 6.140670 6.701868 4.926854 5.886725 25 C 3.989448 7.172424 7.768258 6.382396 7.346026 26 C 4.702339 8.075979 9.103402 7.341855 8.292112 27 C 6.078396 9.161747 10.157036 8.677250 9.634445 28 C 6.764901 9.439087 10.052740 9.151889 10.117765 29 C 6.301483 8.690609 8.869600 8.412640 9.369291 30 C 4.984972 7.537995 7.647063 7.027640 7.982920 31 C 8.198678 10.703693 11.319011 10.583010 11.549214 32 H 7.358403 6.777331 5.287417 4.628118 3.692145 33 H 7.414786 7.303661 2.668074 4.959927 4.646366 34 H 2.935183 2.589152 4.468993 2.439331 2.765490 35 H 6.156488 2.686992 4.499865 6.011494 6.322979 36 H 3.746471 5.605610 3.100954 3.329860 4.066978 37 H 2.445413 6.536593 8.110619 5.261905 6.110528 38 H 4.423785 8.104205 9.429114 7.189760 8.107635 39 H 6.777289 9.939560 11.171151 9.469056 10.413647 40 H 7.129224 9.157445 9.021929 9.036389 9.976020 41 H 4.920208 7.096018 6.724250 6.583809 7.511690 42 H 5.276452 6.509781 2.258741 3.356429 3.550295 43 H 4.720331 6.964690 3.799637 2.590054 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619983 6.142708 0.000000 10 N 15.690292 14.234346 13.666884 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819770 15.424141 12 C 1.321338 2.198802 1.341661 7.192430 14.598432 13 C 3.609509 2.431492 1.454543 4.894482 12.337349 14 C 4.487993 2.871647 2.438829 3.775484 11.376921 15 C 4.925933 3.716181 3.271740 3.609203 10.993543 16 C 5.567459 4.213597 4.203591 4.023569 11.138061 17 C 6.151786 5.158420 5.132643 4.816380 11.375278 18 C 6.404297 5.818752 5.492187 5.078661 11.234503 19 C 5.611605 5.280395 4.688494 5.040943 11.465640 20 C 4.706010 4.194292 3.475008 4.543033 11.514188 21 C 5.781613 4.333151 3.758427 2.409430 9.954671 22 C 7.088225 5.394853 5.043146 1.300228 8.874958 23 C 9.193341 7.252290 7.176650 2.307781 7.766705 24 C 9.304810 7.565029 7.249216 1.377644 6.863799 25 C 10.633390 8.977557 8.575958 2.459426 5.388838 26 C 11.809299 10.034604 9.737885 3.740645 4.831591 27 C 13.045125 11.337278 10.973652 4.879264 3.508944 28 C 13.220989 11.686600 11.179082 5.072663 2.596050 29 C 12.191768 10.803111 10.192268 4.226014 3.509944 30 C 10.862989 9.428885 8.851617 2.840327 4.833520 31 C 14.583490 13.095673 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576352 16.185378 33 H 2.151938 3.226384 2.129342 7.331525 14.509824 34 H 5.894294 4.218091 4.477550 4.119752 11.225417 35 H 7.448489 6.903225 6.570969 5.474435 10.937388 36 H 6.026705 4.879635 4.034414 2.564794 9.715327 37 H 10.052086 8.029082 8.068969 3.350892 7.730573 38 H 11.846386 9.943368 9.782211 4.094698 5.635358 39 H 13.955851 12.175938 11.877046 5.844898 3.487276 40 H 12.514676 11.283061 10.572302 4.860814 3.489031 41 H 10.086285 8.803303 8.125996 2.466314 5.652423 42 H 3.931496 3.305284 2.069411 4.941660 12.123974 43 H 4.147420 2.789972 2.085687 5.107577 12.423494 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062564 3.620612 1.516421 0.000000 15 C 4.651671 4.123906 2.679837 1.556810 0.000000 16 C 5.054778 5.058647 3.892843 2.587049 1.483644 17 C 5.768394 5.749552 4.984891 3.820854 2.456185 18 C 6.323616 5.872429 5.296601 4.363462 2.818346 19 C 5.754461 4.920995 4.476762 3.858977 2.417107 20 C 4.815802 3.857220 3.150640 2.663621 1.473781 21 C 5.482141 4.792815 2.596564 1.471410 1.575565 22 C 6.616662 6.176473 3.879160 2.616941 2.673207 23 C 8.507462 8.404657 6.080716 4.784809 4.870156 24 C 8.802693 8.378486 6.030817 4.829509 4.730008 25 C 10.203441 9.648866 7.307346 6.184192 5.974204 26 C 11.285931 10.868853 8.483696 7.328101 7.195668 27 C 12.579607 12.061595 9.687978 8.579693 8.374981 28 C 12.891502 12.166947 9.866468 8.845750 8.518973 29 C 11.965883 11.099475 8.883874 7.933789 7.525711 30 C 10.599865 9.794769 7.556450 6.563007 6.190469 31 C 14.291733 13.506364 11.228313 10.243969 9.882133 32 H 1.080276 3.135951 4.463152 4.879600 5.419920 33 H 3.151397 1.080335 2.874138 4.065693 4.433458 34 H 5.149551 5.491344 4.171492 2.767695 2.225735 35 H 7.391354 6.921442 6.321635 5.349449 3.795243 36 H 5.952343 4.887294 2.759248 2.183887 2.210241 37 H 9.278938 9.327616 7.024231 5.724511 5.841909 38 H 11.210037 10.980633 8.579993 7.379450 7.366687 39 H 13.431718 13.001111 10.602603 9.474124 9.315767 40 H 12.398659 11.382417 9.272090 8.418299 7.928008 41 H 9.924918 8.984297 6.846267 5.938474 5.481028 42 H 4.144446 2.665439 1.087237 2.176438 2.903290 43 H 3.897862 3.170905 1.093514 2.117904 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052071 3.624839 2.650158 22 C 3.092662 4.135021 4.649203 4.579710 3.878135 23 C 4.718206 5.569416 6.307023 6.611247 6.137380 24 C 4.833709 5.573217 6.001705 6.182356 5.779604 25 C 6.094687 6.660974 6.900993 7.105836 6.849917 26 C 7.172787 7.728091 8.082201 8.395460 8.157450 27 C 8.381296 8.833897 9.055113 9.369171 9.222088 28 C 8.656493 9.010146 9.005443 9.230158 9.168034 29 C 7.798020 8.124697 7.972098 8.083572 8.035578 30 C 6.483510 6.908606 6.851674 6.937800 6.793231 31 C 10.024078 10.306654 10.218882 10.447952 10.453142 32 H 5.582354 6.220322 6.902709 6.486675 5.656866 33 H 5.540236 6.146006 6.023061 4.903298 3.887664 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385028 4.368150 3.693208 2.727977 37 H 5.536819 6.330125 7.157631 7.569125 7.140508 38 H 7.225996 7.856109 8.393716 8.770005 8.468481 39 H 9.247018 9.701413 9.994867 10.366180 10.219196 40 H 8.292925 8.531343 8.197532 8.227265 8.255067 41 H 5.928086 6.327262 6.119187 6.070542 5.927803 42 H 4.310609 5.248959 5.263815 4.244435 2.945129 43 H 4.673817 5.869447 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423819 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097841 4.721794 3.023000 2.507170 1.401102 27 C 7.282922 5.973920 4.406150 3.778418 2.421960 28 C 7.449928 6.306077 5.207904 4.267767 2.792788 29 C 6.488546 5.517930 4.953506 3.764531 2.421822 30 C 5.127011 4.131790 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309968 7.333526 9.053363 9.471164 10.902319 33 H 5.002877 6.454094 8.788194 8.598616 9.772766 34 H 2.964925 3.067706 4.270530 4.687974 6.036518 35 H 4.858427 5.260358 6.671380 6.278338 6.992219 36 H 1.085505 2.130841 4.485783 3.910161 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292690 4.840143 2.723315 2.734308 2.161993 39 H 8.227891 6.868871 5.068892 4.654641 3.406431 40 H 6.951302 6.156313 5.896645 4.634809 3.406415 41 H 4.470479 3.733076 4.038150 2.675450 2.146507 42 H 2.751657 4.144000 6.479120 6.199309 7.343149 43 H 3.081657 4.108569 6.086769 6.124477 7.397201 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408201 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723432 32 H 11.923005 13.244610 13.629712 12.757683 11.381162 33 H 11.050483 12.173446 12.159534 11.018956 9.769891 34 H 6.968452 8.247976 8.695402 7.980245 6.649357 35 H 8.122346 8.979124 8.848455 7.833065 6.838990 36 H 6.261099 7.325501 7.309318 6.224371 4.934122 37 H 2.912927 4.246636 5.282457 5.310190 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601343 9.716016 9.741262 8.657748 7.390725 43 H 8.486291 9.700872 9.954365 9.052023 7.739495 31 32 33 34 35 31 C 0.000000 32 H 15.043809 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092864 5.545556 6.112535 0.000000 35 H 9.976265 7.940929 7.014241 4.185935 0.000000 36 H 8.628585 6.877401 4.862717 3.975742 5.102261 37 H 6.624861 9.745706 9.765942 4.961062 7.463628 38 H 4.587227 11.773287 11.260050 6.861125 8.498289 39 H 2.673160 14.057188 13.151592 9.032974 9.902345 40 H 2.673733 13.235341 11.204442 8.595501 7.992913 41 H 4.601417 10.754058 8.888978 6.245409 6.144699 42 H 11.049354 5.193823 2.567973 4.796048 6.230220 43 H 11.315209 4.804196 3.524023 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609987 2.252504 0.000000 39 H 8.324486 4.699815 2.461205 0.000000 40 H 6.547622 6.332069 4.958371 4.300149 0.000000 41 H 4.131989 4.784566 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828637 10.682488 8.926472 43 H 3.233012 6.967303 8.513288 10.567534 9.494064 41 42 43 41 H 0.000000 42 H 6.576303 0.000000 43 H 7.116858 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266049 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3960453171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1752 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2508 1377. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000588 -0.000000315 -0.000000674 2 9 -0.000000406 0.000000154 0.000000441 3 9 -0.000000877 0.000001427 0.000000561 4 8 0.000000332 0.000000893 -0.000000824 5 1 0.000000239 0.000001252 -0.000000799 6 7 -0.000000580 0.000002828 -0.000000514 7 7 0.000000096 0.000002182 -0.000000676 8 7 -0.000000328 0.000001937 -0.000000528 9 7 0.000000120 -0.000000595 0.000000063 10 7 0.000000290 -0.000003411 0.000000755 11 6 -0.000000378 0.000002428 -0.000000624 12 6 -0.000000331 0.000002183 0.000000106 13 6 -0.000000074 0.000001478 -0.000000454 14 6 0.000000066 0.000000956 -0.000000411 15 6 -0.000000298 0.000000729 0.000000055 16 6 -0.000000188 0.000000476 0.000000098 17 6 -0.000000460 0.000000406 0.000000463 18 6 -0.000000797 0.000000333 0.000000875 19 6 -0.000000735 0.000000755 0.000000912 20 6 -0.000000711 0.000001018 0.000000440 21 6 -0.000000123 0.000000476 -0.000000030 22 6 0.000000274 -0.000000158 -0.000000156 23 6 0.000000762 -0.000000858 -0.000000531 24 6 0.000000404 -0.000000987 -0.000000192 25 6 0.000000460 -0.000001516 0.000000003 26 6 0.000000777 -0.000001995 -0.000000264 27 6 0.000000654 -0.000002546 0.000000024 28 6 0.000000370 -0.000002599 0.000000324 29 6 0.000000115 -0.000001977 0.000000611 30 6 0.000000118 -0.000001707 0.000000356 31 6 0.000000338 -0.000002935 0.000000971 32 1 -0.000000159 0.000002674 -0.000000891 33 1 -0.000000716 0.000002447 0.000000032 34 1 0.000000061 0.000000355 -0.000000225 35 1 -0.000000961 0.000000120 0.000001207 36 1 -0.000000214 0.000000479 0.000000126 37 1 0.000000920 -0.000001230 -0.000000779 38 1 0.000000959 -0.000001995 -0.000000501 39 1 0.000000897 -0.000002858 -0.000000115 40 1 -0.000000168 -0.000002047 0.000000978 41 1 -0.000000107 -0.000001193 0.000000589 42 1 -0.000000368 0.000001454 -0.000000105 43 1 0.000000142 0.000001483 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000087 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= 4.73D-11 DEPred=-5.83D-12 R=-8.11D+00 Trust test=-8.11D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.66590068D-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= 1.70605895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 -0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 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2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.398540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602508 5.320558 7.275801 2 9 0 -1.119132 7.952082 3.828835 3 9 0 3.884903 9.618809 3.853112 4 8 0 3.103379 5.632172 4.900484 5 1 0 3.261673 5.388479 3.966726 6 7 0 5.284365 7.424006 0.958180 7 7 0 4.383022 6.024238 2.473677 8 7 0 4.961311 7.076804 3.091378 9 7 0 2.044180 7.546140 8.476817 10 7 0 -0.357513 9.391300 15.466241 11 6 0 4.599549 6.279364 1.195748 12 6 0 5.489952 7.900217 2.173455 13 6 0 4.931855 7.178696 4.542049 14 6 0 3.527101 6.935571 5.058857 15 6 0 2.413320 8.014033 4.917177 16 6 0 1.054595 7.524862 4.576923 17 6 0 0.110778 8.382475 4.145560 18 6 0 0.345785 9.813725 4.261829 19 6 0 1.634936 10.188174 4.203279 20 6 0 2.660110 9.353685 4.354633 21 6 0 3.056744 7.588196 6.290885 22 6 0 2.273447 6.928313 7.355961 23 6 0 0.972446 5.537689 8.855446 24 6 0 1.307110 6.770657 9.344721 25 6 0 0.949174 7.317496 10.667128 26 6 0 0.335827 6.520300 11.642510 27 6 0 -0.003935 7.049131 12.877434 28 6 0 0.273086 8.393245 13.154161 29 6 0 0.890637 9.198569 12.191384 30 6 0 1.224788 8.659448 10.958066 31 6 0 -0.076223 8.946322 14.434994 32 1 0 4.250843 5.616955 0.416892 33 1 0 5.997943 8.817100 2.434978 34 1 0 0.823177 6.473147 4.691326 35 1 0 -0.477122 10.450470 4.581028 36 1 0 3.682874 8.380569 6.688912 37 1 0 0.394902 4.755513 9.325791 38 1 0 0.127592 5.474600 11.443629 39 1 0 -0.477727 6.429078 13.629971 40 1 0 1.103447 10.238339 12.413133 41 1 0 1.702881 9.273248 10.204042 42 1 0 5.311384 8.158807 4.820302 43 1 0 5.575025 6.403417 4.967545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119943 0.000000 3 F 5.949713 5.274366 0.000000 4 O 2.826986 4.935587 4.195360 0.000000 5 H 3.702353 5.077649 4.277500 0.977930 0.000000 6 N 7.608738 7.037350 3.893107 4.848621 4.157643 7 N 5.593463 5.985544 3.882255 2.771389 1.972513 8 N 5.645827 6.187225 2.863684 2.968457 2.550577 9 N 2.567242 5.636938 5.390998 4.192295 5.145747 10 N 9.353925 11.750771 12.365865 11.736440 12.702752 11 C 6.846066 6.514173 4.327147 4.047525 3.203422 12 C 6.913813 6.813441 2.889808 4.275097 3.806557 13 C 4.691549 6.141762 2.743153 2.421474 2.515031 14 C 3.350697 4.912609 2.963378 1.379664 1.912249 15 C 3.670876 3.696829 2.423447 2.479864 2.918320 16 C 3.527480 2.338213 3.594323 2.807933 3.131719 17 C 4.625906 1.340982 3.982219 4.133974 4.350187 18 C 5.554452 2.408149 3.567968 5.049514 5.307757 19 C 5.756312 3.567241 2.347156 4.837311 5.073391 20 C 5.090959 4.064926 1.349790 3.787361 4.029294 21 C 2.868282 4.861280 3.279020 2.400295 3.206628 22 C 1.743979 4.999831 4.701649 2.897954 3.851570 23 C 1.714468 5.955737 7.082463 4.493498 5.400223 24 C 2.543713 6.140636 6.701847 4.926862 5.886727 25 C 3.989449 7.172366 7.768227 6.382405 7.346029 26 C 4.702341 8.075916 9.103374 7.341868 8.292120 27 C 6.078397 9.161666 10.157002 8.677263 9.634453 28 C 6.764901 9.438994 10.052698 9.151900 10.117768 29 C 6.301482 8.690519 8.869555 8.412647 9.369289 30 C 4.984970 7.537921 7.647022 7.027645 7.982917 31 C 8.198679 10.703587 11.318966 10.583021 11.549218 32 H 7.358408 6.777227 5.287377 4.628121 3.692151 33 H 7.414798 7.303688 2.668104 4.959938 4.646382 34 H 2.935189 2.589150 4.468999 2.439326 2.765468 35 H 6.156514 2.686990 4.499864 6.011492 6.322950 36 H 3.746470 5.605614 3.100937 3.329861 4.066978 37 H 2.445413 6.536580 8.110608 5.261912 6.110532 38 H 4.423787 8.104155 9.429093 7.189776 8.107648 39 H 6.777291 9.939478 11.171119 9.469072 10.413658 40 H 7.129223 9.157347 9.021878 9.036393 9.976015 41 H 4.920206 7.095949 6.724205 6.583810 7.511682 42 H 5.276448 6.509784 2.258741 3.356427 3.550299 43 H 4.720331 6.964680 3.799634 2.590048 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619975 6.142710 0.000000 10 N 15.690278 14.234342 13.666895 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819758 15.424124 12 C 1.321338 2.198801 1.341661 7.192433 14.598436 13 C 3.609509 2.431493 1.454543 4.894495 12.337382 14 C 4.487994 2.871635 2.438828 3.775487 11.376927 15 C 4.925920 3.716141 3.271728 3.609186 10.993504 16 C 5.567443 4.213543 4.203574 4.023544 11.137993 17 C 6.151752 5.158347 5.132616 4.816356 11.375185 18 C 6.404250 5.818676 5.492156 5.078642 11.234407 19 C 5.611561 5.280328 4.688466 5.040927 11.465565 20 C 4.705982 4.194240 3.474987 4.543015 11.514134 21 C 5.781608 4.333135 3.758423 2.409430 9.954672 22 C 7.088225 5.394845 5.043147 1.300228 8.874959 23 C 9.193347 7.252292 7.176656 2.307781 7.766706 24 C 9.304809 7.565026 7.249221 1.377644 6.863799 25 C 10.633385 8.977553 8.575964 2.459426 5.388839 26 C 11.809302 10.034608 9.737898 3.740646 4.831592 27 C 13.045124 11.337282 10.973665 4.879264 3.508945 28 C 13.220979 11.686596 11.179091 5.072663 2.596051 29 C 12.191750 10.803099 10.192270 4.226013 3.509945 30 C 10.862973 9.428872 8.851618 2.840326 4.833521 31 C 14.583479 13.095669 12.551871 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576334 16.185349 33 H 2.151938 3.226383 2.129342 7.331535 14.509835 34 H 5.894294 4.218055 4.477543 4.119722 11.225348 35 H 7.448438 6.903148 6.570939 5.474419 10.937276 36 H 6.026696 4.879622 4.034409 2.564800 9.715339 37 H 10.052095 8.029087 8.068977 3.350892 7.730574 38 H 11.846397 9.943381 9.782228 4.094699 5.635359 39 H 13.955854 12.175947 11.877063 5.844899 3.487277 40 H 12.514651 11.283043 10.572301 4.860813 3.489032 41 H 10.086261 8.803281 8.125990 2.466311 5.652424 42 H 3.931494 3.305283 2.069411 4.941669 12.124003 43 H 4.147419 2.789986 2.085688 5.107610 12.423569 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062557 3.620618 1.516421 0.000000 15 C 4.651636 4.123910 2.679837 1.556811 0.000000 16 C 5.054732 5.058651 3.892839 2.587047 1.483643 17 C 5.768322 5.749547 4.984884 3.820851 2.456185 18 C 6.323534 5.872417 5.296597 4.363461 2.818346 19 C 5.754387 4.920984 4.476761 3.858980 2.417110 20 C 4.815749 3.857216 3.150639 2.663622 1.473780 21 C 5.482127 4.792817 2.596567 1.471410 1.575565 22 C 6.616654 6.176477 3.879165 2.616942 2.673204 23 C 8.507464 8.404666 6.080725 4.784812 4.870150 24 C 8.802687 8.378492 6.030831 4.829512 4.729993 25 C 10.203431 9.648871 7.307366 6.184195 5.974179 26 C 11.285930 10.868863 8.483720 7.328108 7.195646 27 C 12.579603 12.061605 9.688006 8.579700 8.374953 28 C 12.891487 12.166951 9.866496 8.845755 8.518938 29 C 11.965860 11.099474 8.883898 7.933791 7.525674 30 C 10.599843 9.794767 7.556470 6.563007 6.190437 31 C 14.291717 13.506369 11.228344 10.243974 9.882096 32 H 1.080276 3.135951 4.463153 4.879589 5.419875 33 H 3.151397 1.080335 2.874136 4.065704 4.433481 34 H 5.149525 5.491357 4.171489 2.767693 2.225735 35 H 7.391268 6.921428 6.321633 5.349452 3.795244 36 H 5.952328 4.887292 2.759252 2.183887 2.210240 37 H 9.278943 9.327627 7.024240 5.724513 5.841904 38 H 11.210045 10.980649 8.580017 7.379459 7.366671 39 H 13.431719 13.001124 10.602633 9.474132 9.315741 40 H 12.398628 11.382410 9.272114 8.418299 7.927967 41 H 9.924887 8.984289 6.846282 5.938471 5.480993 42 H 4.144444 2.665437 1.087237 2.176438 2.903295 43 H 3.897871 3.170897 1.093514 2.117905 3.548662 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751297 2.363670 1.343708 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636338 3.729881 4.052079 3.624848 2.650159 22 C 3.092656 4.135021 4.649208 4.579715 3.878131 23 C 4.718195 5.569408 6.307020 6.611245 6.137373 24 C 4.833683 5.573190 6.001683 6.182339 5.779586 25 C 6.094646 6.660926 6.900948 7.105801 6.849887 26 C 7.172746 7.728040 8.082153 8.395424 8.157420 27 C 8.381246 8.833832 9.055050 9.369122 9.222051 28 C 8.656435 9.010070 9.005366 9.230097 9.167989 29 C 7.797960 8.124621 7.972021 8.083509 8.035530 30 C 6.483458 6.908543 6.851612 6.937750 6.793190 31 C 10.024014 10.306568 10.218794 10.447883 10.453092 32 H 5.582291 6.220226 6.902601 6.486581 5.656801 33 H 5.540262 6.146031 6.023083 4.903321 3.887690 34 H 1.082934 2.109717 3.401739 3.833871 3.432956 35 H 3.302325 2.193595 1.088351 2.161546 3.331128 36 H 3.478589 4.385033 4.368161 3.693217 2.727977 37 H 5.536808 6.330117 7.157628 7.569123 7.140502 38 H 7.225964 7.856070 8.393680 8.769979 8.468459 39 H 9.246969 9.701348 9.994804 10.366131 10.219161 40 H 8.292860 8.531260 8.197445 8.227193 8.255013 41 H 5.928034 6.327201 6.119127 6.070491 5.927759 42 H 4.310612 5.248963 5.263822 4.244445 2.945138 43 H 4.673812 5.869440 6.282769 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721795 3.023001 2.507170 1.401102 27 C 7.282923 5.973921 4.406151 3.778419 2.421960 28 C 7.449927 6.306077 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953506 3.764531 2.421822 30 C 5.127009 4.131788 3.772276 2.485395 1.400516 31 C 8.830997 7.726967 6.621922 5.705963 4.230997 32 H 6.309949 7.333514 9.053362 9.471152 10.902302 33 H 5.002887 6.454104 8.788206 8.598627 9.772777 34 H 2.964919 3.067693 4.270511 4.687941 6.036473 35 H 4.858439 5.260368 6.671380 6.278318 6.992171 36 H 1.085505 2.130842 4.485784 3.910166 4.942615 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292693 4.840145 2.723316 2.734308 2.161993 39 H 8.227893 6.868872 5.068892 4.654642 3.406431 40 H 6.951299 6.156311 5.896645 4.634809 3.406415 41 H 4.470474 3.733072 4.038149 2.675449 2.146507 42 H 2.751657 4.144001 6.479123 6.199317 7.343164 43 H 3.081667 4.108585 6.086789 6.124511 7.397249 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922998 13.244598 13.629687 12.757648 11.381130 33 H 11.050497 12.173460 12.159545 11.018963 9.769897 34 H 6.968407 8.247923 8.695342 7.980184 6.649303 35 H 8.122294 8.979051 8.848367 7.832977 6.838923 36 H 6.261107 7.325510 7.309328 6.224380 4.934130 37 H 2.912928 4.246637 5.282457 5.310190 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601360 9.716037 9.741284 8.657768 7.390741 43 H 8.486343 9.700933 9.954430 9.052083 7.739547 31 32 33 34 35 31 C 0.000000 32 H 15.043782 0.000000 33 H 13.450374 4.167248 0.000000 34 H 10.092799 5.545516 6.112563 0.000000 35 H 9.976163 7.940815 7.014263 4.185933 0.000000 36 H 8.628597 6.877382 4.862721 3.975737 5.102277 37 H 6.624862 9.745709 9.765954 4.961044 7.463628 38 H 4.587228 11.773291 11.260067 6.861089 8.498250 39 H 2.673160 14.057183 13.151609 9.032922 9.902271 40 H 2.673733 13.235298 11.204445 8.595437 7.992814 41 H 4.601418 10.754017 8.888980 6.245357 6.144636 42 H 11.049380 5.193821 2.567973 4.796050 6.230231 43 H 11.315281 4.804208 3.524006 4.760381 7.290852 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609994 2.252505 0.000000 39 H 8.324496 4.699816 2.461205 0.000000 40 H 6.547631 6.332069 4.958371 4.300149 0.000000 41 H 4.131996 4.784565 4.295095 4.957958 2.484111 42 H 2.488559 7.486898 8.828654 10.682511 8.926493 43 H 3.233028 6.967322 8.513336 10.567597 9.494126 41 42 43 41 H 0.000000 42 H 6.576315 0.000000 43 H 7.116905 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266081 0.0637128 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3984990885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000074 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1314 265. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2881 1789. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000665 -0.000000209 -0.000000774 2 9 -0.000000363 0.000000239 0.000000411 3 9 -0.000000799 0.000001382 0.000000500 4 8 0.000000202 0.000000775 -0.000000508 5 1 0.000000335 0.000001230 -0.000000883 6 7 -0.000000371 0.000002614 -0.000000197 7 7 -0.000000314 0.000001927 -0.000000720 8 7 0.000000102 0.000001817 -0.000000357 9 7 0.000000130 -0.000000454 -0.000000095 10 7 0.000000405 -0.000003471 0.000000864 11 6 -0.000000072 0.000002471 -0.000000711 12 6 -0.000000881 0.000002784 -0.000000443 13 6 -0.000000088 0.000001473 -0.000000345 14 6 -0.000000004 0.000001127 -0.000000355 15 6 -0.000000295 0.000000698 0.000000155 16 6 -0.000000238 0.000000459 0.000000079 17 6 -0.000000469 0.000000378 0.000000399 18 6 -0.000000757 0.000000553 0.000000952 19 6 -0.000001106 0.000000550 0.000000918 20 6 -0.000000601 0.000001067 0.000000553 21 6 0.000000070 0.000000292 -0.000000056 22 6 0.000000079 -0.000000029 -0.000000303 23 6 0.000000556 -0.000001011 -0.000000534 24 6 0.000000550 -0.000001067 -0.000000209 25 6 0.000000366 -0.000001649 0.000000017 26 6 0.000000589 -0.000002032 -0.000000009 27 6 0.000000724 -0.000002616 -0.000000075 28 6 0.000000419 -0.000002427 0.000000498 29 6 0.000000116 -0.000002086 0.000000566 30 6 0.000000132 -0.000001264 0.000000594 31 6 0.000000350 -0.000003068 0.000000433 32 1 -0.000000052 0.000002644 -0.000000784 33 1 -0.000000702 0.000002376 0.000000022 34 1 0.000000101 0.000000447 -0.000000269 35 1 -0.000000942 0.000000093 0.000001169 36 1 -0.000000218 0.000000414 0.000000087 37 1 0.000000991 -0.000001255 -0.000000745 38 1 0.000000955 -0.000001993 -0.000000487 39 1 0.000000928 -0.000002893 -0.000000144 40 1 -0.000000122 -0.000002069 0.000000956 41 1 -0.000000127 -0.000001200 0.000000646 42 1 -0.000000282 0.000001458 -0.000000106 43 1 0.000000042 0.000001527 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000080 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= 1.14D-11 DEPred=-4.40D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17870 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.22138125D-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= 1.70605863D-03 Quartic linear search produced a step of -0.62504. Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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-0.00000 -0.00000 0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12484 -0.00000 -0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 0.00000 2.21640 A14 2.14186 0.00000 -0.00000 0.00000 0.00000 2.14186 A15 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 0.00000 1.88738 A17 1.90339 -0.00000 -0.00000 0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 -0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 -0.00000 -0.00000 0.00000 -0.00000 2.10642 A26 2.03494 0.00000 0.00000 0.00000 0.00000 2.03494 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 1.94499 -0.00000 -0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 -0.00000 -0.00000 -0.00000 2.10609 A31 2.10075 0.00000 -0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 -0.00000 0.00000 -0.00000 2.07454 A36 2.08034 0.00000 -0.00000 -0.00000 -0.00000 2.08034 A37 2.01040 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18358 0.00000 0.00000 0.00000 0.00000 2.18358 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13376 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 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-0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000030 0.000004 NO Predicted change in Energy=-2.398150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602466 5.320583 7.275780 2 9 0 -1.119145 7.952097 3.828815 3 9 0 3.884887 9.618813 3.853079 4 8 0 3.103371 5.632183 4.900487 5 1 0 3.261690 5.388478 3.966736 6 7 0 5.284391 7.423970 0.958192 7 7 0 4.383070 6.024203 2.473702 8 7 0 4.961325 7.076795 3.091392 9 7 0 2.044163 7.546152 8.476811 10 7 0 -0.357463 9.391267 15.466269 11 6 0 4.599605 6.279313 1.195770 12 6 0 5.489952 7.900208 2.173460 13 6 0 4.931848 7.178710 4.542061 14 6 0 3.527089 6.935585 5.058854 15 6 0 2.413308 8.014042 4.917159 16 6 0 1.054583 7.524872 4.576899 17 6 0 0.110766 8.382488 4.145544 18 6 0 0.345773 9.813738 4.261823 19 6 0 1.634924 10.188183 4.203270 20 6 0 2.660099 9.353695 4.354615 21 6 0 3.056720 7.588214 6.290876 22 6 0 2.273420 6.928332 7.355949 23 6 0 0.972413 5.537707 8.855429 24 6 0 1.307092 6.770668 9.344713 25 6 0 0.949169 7.317498 10.667127 26 6 0 0.335837 6.520294 11.642512 27 6 0 -0.003912 7.049116 12.877443 28 6 0 0.273109 8.393230 13.154175 29 6 0 0.890646 9.198561 12.191395 30 6 0 1.224783 8.659449 10.958070 31 6 0 -0.076186 8.946297 14.435016 32 1 0 4.250926 5.616882 0.416922 33 1 0 5.997915 8.817109 2.434973 34 1 0 0.823167 6.473156 4.691291 35 1 0 -0.477131 10.450481 4.581030 36 1 0 3.682845 8.380591 6.688904 37 1 0 0.394865 4.755533 9.325771 38 1 0 0.127605 5.474594 11.443627 39 1 0 -0.477692 6.429056 13.629982 40 1 0 1.103455 10.238331 12.413149 41 1 0 1.702866 9.273256 10.204044 42 1 0 5.311368 8.158828 4.820303 43 1 0 5.575017 6.403441 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826982 4.935597 4.195360 0.000000 5 H 3.702351 5.077684 4.277503 0.977930 0.000000 6 N 7.608727 7.037377 3.893113 4.848612 4.157630 7 N 5.593460 5.985605 3.882279 2.771388 1.972509 8 N 5.645823 6.187249 2.863694 2.968454 2.550569 9 N 2.567242 5.636947 5.391019 4.192290 5.145747 10 N 9.353925 11.750817 12.365900 11.736432 12.702750 11 C 6.846059 6.514233 4.327167 4.047520 3.203413 12 C 6.913804 6.813446 2.889803 4.275088 3.806545 13 C 4.691550 6.141771 2.743160 2.421475 2.515027 14 C 3.350696 4.912614 2.963381 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479862 2.918329 16 C 3.527467 2.338214 3.594318 2.807937 3.131741 17 C 4.625885 1.340982 3.982214 4.133981 4.350218 18 C 5.554427 2.408150 3.567967 5.049518 5.307784 19 C 5.756292 3.567238 2.347157 4.837311 5.073410 20 C 5.090951 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861275 3.279031 2.400295 3.206630 22 C 1.743978 4.999826 4.701661 2.897950 3.851570 23 C 1.714468 5.955732 7.082474 4.493493 5.400220 24 C 2.543713 6.140646 6.701865 4.926856 5.886725 25 C 3.989448 7.172388 7.768252 6.382398 7.346026 26 C 4.702340 8.075945 9.103397 7.341858 8.292114 27 C 6.078396 9.161702 10.157029 8.677254 9.634447 28 C 6.764900 9.439031 10.052730 9.151892 10.117766 29 C 6.301482 8.690551 8.869589 8.412642 9.369291 30 C 4.984971 7.537945 7.647053 7.027642 7.982919 31 C 8.198679 10.703630 11.319000 10.583014 11.549215 32 H 7.358401 6.777308 5.287402 4.628117 3.692145 33 H 7.414788 7.303669 2.668079 4.959929 4.646369 34 H 2.935186 2.589152 4.468992 2.439330 2.765484 35 H 6.156481 2.686993 4.499865 6.011493 6.322976 36 H 3.746471 5.605606 3.100955 3.329861 4.066979 37 H 2.445413 6.536572 8.110617 5.261907 6.110529 38 H 4.423786 8.104182 9.429111 7.189764 8.107638 39 H 6.777290 9.939517 11.171145 9.469061 10.413650 40 H 7.129223 9.157380 9.021916 9.036391 9.976019 41 H 4.920207 7.095967 6.724238 6.583809 7.511687 42 H 5.276453 6.509784 2.258745 3.356429 3.550296 43 H 4.720333 6.964690 3.799640 2.590053 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619980 6.142709 0.000000 10 N 15.690287 14.234345 13.666890 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424134 12 C 1.321338 2.198802 1.341661 7.192430 14.598435 13 C 3.609509 2.431492 1.454543 4.894486 12.337364 14 C 4.487991 2.871643 2.438828 3.775485 11.376924 15 C 4.925924 3.716168 3.271735 3.609198 10.993527 16 C 5.567451 4.213582 4.203586 4.023560 11.138029 17 C 6.151778 5.158405 5.132640 4.816364 11.375223 18 C 6.404289 5.818738 5.492184 5.078641 11.234440 19 C 5.611597 5.280382 4.688491 5.040928 11.465593 20 C 4.706001 4.194279 3.475003 4.543026 11.514163 21 C 5.781610 4.333146 3.758426 2.409430 9.954672 22 C 7.088223 5.394850 5.043146 1.300228 8.874959 23 C 9.193340 7.252289 7.176652 2.307781 7.766705 24 C 9.304808 7.565028 7.249218 1.377644 6.863799 25 C 10.633386 8.977555 8.575960 2.459426 5.388838 26 C 11.809298 10.034604 9.737889 3.740645 4.831591 27 C 13.045122 11.337278 10.973657 4.879264 3.508945 28 C 13.220985 11.686598 11.179087 5.072663 2.596051 29 C 12.191761 10.803108 10.192271 4.226014 3.509945 30 C 10.862983 9.428881 8.851620 2.840327 4.833520 31 C 14.583486 13.095672 12.551867 6.477383 1.157842 32 H 2.150951 2.100884 3.128706 8.576345 16.185366 33 H 2.151938 3.226384 2.129342 7.331527 14.509830 34 H 5.894286 4.218077 4.477545 4.119747 11.225391 35 H 7.448482 6.903211 6.570966 5.474410 10.937307 36 H 6.026703 4.879632 4.034414 2.564796 9.715333 37 H 10.052085 8.029082 8.068972 3.350892 7.730572 38 H 11.846386 9.943370 9.782215 4.094697 5.635359 39 H 13.955849 12.175940 11.877052 5.844898 3.487277 40 H 12.514668 11.283056 10.572305 4.860814 3.489031 41 H 10.086277 8.803297 8.125997 2.466314 5.652424 42 H 3.931495 3.305284 2.069411 4.941665 12.123990 43 H 4.147422 2.789977 2.085688 5.107587 12.423525 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620612 1.516421 0.000000 15 C 4.651657 4.123904 2.679836 1.556809 0.000000 16 C 5.054763 5.058645 3.892843 2.587049 1.483644 17 C 5.768378 5.749552 4.984891 3.820854 2.456185 18 C 6.323600 5.872430 5.296601 4.363461 2.818345 19 C 5.754446 4.920995 4.476763 3.858977 2.417107 20 C 4.815787 3.857218 3.150640 2.663621 1.473781 21 C 5.482136 4.792815 2.596566 1.471410 1.575565 22 C 6.616658 6.176473 3.879162 2.616941 2.673206 23 C 8.507460 8.404658 6.080721 4.784811 4.870152 24 C 8.802689 8.378487 6.030822 4.829510 4.730002 25 C 10.203436 9.648867 7.307354 6.184193 5.974195 26 C 11.285929 10.868855 8.483704 7.328103 7.195661 27 C 12.579604 12.061598 9.687988 8.579696 8.374971 28 C 12.891496 12.166948 9.866480 8.845753 8.518959 29 C 11.965874 11.099476 8.883886 7.933791 7.525696 30 C 10.599857 9.794768 7.556460 6.563008 6.190456 31 C 14.291726 13.506367 11.228327 10.243972 9.882119 32 H 1.080276 3.135951 4.463152 4.879595 5.419903 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149536 5.491342 4.171491 2.767695 2.225735 35 H 7.391338 6.921443 6.321634 5.349447 3.795241 36 H 5.952339 4.887294 2.759251 2.183888 2.210240 37 H 9.278936 9.327618 7.024236 5.724512 5.841905 38 H 11.210036 10.980636 8.579999 7.379452 7.366683 39 H 13.431716 13.001114 10.602614 9.474127 9.315758 40 H 12.398648 11.382417 9.272104 8.418301 7.927991 41 H 9.924907 8.984295 6.846277 5.938474 5.481013 42 H 4.144445 2.665437 1.087237 2.176438 2.903291 43 H 3.897866 3.170904 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729875 4.052067 3.624836 2.650158 22 C 3.092659 4.135014 4.649194 4.579704 3.878132 23 C 4.718198 5.569402 6.307007 6.611235 6.137375 24 C 4.833698 5.573197 6.001681 6.182339 5.779596 25 C 6.094669 6.660943 6.900958 7.105810 6.849904 26 C 7.172772 7.728062 8.082168 8.395436 8.157437 27 C 8.381275 8.833860 9.055071 9.369141 9.222073 28 C 8.656466 9.010100 9.005390 9.230119 9.168013 29 C 7.797991 8.124649 7.972041 8.083529 8.035555 30 C 6.483485 6.908564 6.851625 6.937764 6.793212 31 C 10.024049 10.306603 10.218823 10.447909 10.453119 32 H 5.582333 6.220299 6.902687 6.486655 5.656848 33 H 5.540240 6.146013 6.023069 4.903306 3.887669 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478589 4.385024 4.368144 3.693203 2.727975 37 H 5.536809 6.330108 7.157613 7.569112 7.140502 38 H 7.225986 7.856089 8.393692 8.769988 8.468473 39 H 9.246999 9.701379 9.994827 10.366151 10.219182 40 H 8.292892 8.531288 8.197468 8.227217 8.255040 41 H 5.928059 6.327217 6.119135 6.070503 5.927781 42 H 4.310611 5.248961 5.263817 4.244438 2.945132 43 H 4.673816 5.869447 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097841 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449928 6.306077 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421822 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830997 7.726967 6.621921 5.705962 4.230996 32 H 6.309961 7.333520 9.053359 9.471157 10.902311 33 H 5.002879 6.454095 8.788197 8.598619 9.772769 34 H 2.964926 3.067706 4.270525 4.687966 6.036506 35 H 4.858421 5.260346 6.671358 6.278308 6.992174 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292690 4.840143 2.723316 2.734308 2.161993 39 H 8.227891 6.868871 5.068892 4.654641 3.406431 40 H 6.951302 6.156313 5.896644 4.634809 3.406415 41 H 4.470478 3.733075 4.038149 2.675450 2.146507 42 H 2.751658 4.144002 6.479124 6.199314 7.343157 43 H 3.081660 4.108574 6.086777 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244603 13.629701 12.757669 11.381149 33 H 11.050486 12.173450 12.159538 11.018960 9.769894 34 H 6.968441 8.247961 8.695381 7.980222 6.649338 35 H 8.122303 8.979069 8.848387 7.832993 6.838929 36 H 6.261101 7.325504 7.309322 6.224376 4.934127 37 H 2.912929 4.246636 5.282456 5.310189 4.312045 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601350 9.716026 9.741274 8.657761 7.390736 43 H 8.486308 9.700893 9.954391 9.052049 7.739517 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450368 4.167248 0.000000 34 H 10.092841 5.545536 6.112537 0.000000 35 H 9.976190 7.940907 7.014249 4.185935 0.000000 36 H 8.628591 6.877395 4.862718 3.975742 5.102253 37 H 6.624860 9.745703 9.765945 4.961056 7.463604 38 H 4.587228 11.773285 11.260053 6.861120 8.498258 39 H 2.673161 14.057184 13.151597 9.032960 9.902292 40 H 2.673733 13.235325 11.204446 8.595475 7.992831 41 H 4.601418 10.754043 8.888981 6.245388 6.144635 42 H 11.049368 5.193823 2.567972 4.796049 6.230221 43 H 11.315238 4.804201 3.524020 4.760386 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609988 2.252507 0.000000 39 H 8.324489 4.699816 2.461205 0.000000 40 H 6.547628 6.332067 4.958371 4.300149 0.000000 41 H 4.131994 4.784564 4.295095 4.957959 2.484111 42 H 2.488561 7.486900 8.828643 10.682498 8.926487 43 H 3.233018 6.967313 8.513301 10.567555 9.494093 41 42 43 41 H 0.000000 42 H 6.576314 0.000000 43 H 7.116880 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973099028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000054 0.000029 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2626 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2903 931. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000669 -0.000000268 -0.000000639 2 9 -0.000000307 0.000000221 0.000000441 3 9 -0.000000700 0.000001445 0.000000548 4 8 0.000000384 0.000000885 -0.000000652 5 1 0.000000213 0.000001270 -0.000000859 6 7 -0.000000494 0.000002795 -0.000000311 7 7 -0.000000088 0.000002038 -0.000000704 8 7 -0.000000161 0.000001991 -0.000000438 9 7 0.000000095 -0.000000479 -0.000000120 10 7 0.000000357 -0.000003421 0.000000875 11 6 -0.000000196 0.000002534 -0.000000653 12 6 -0.000000490 0.000002295 -0.000000302 13 6 -0.000000117 0.000001497 -0.000000504 14 6 -0.000000071 0.000000744 -0.000000210 15 6 -0.000000255 0.000000968 0.000000194 16 6 -0.000000199 0.000000459 0.000000101 17 6 -0.000000553 0.000000291 0.000000401 18 6 -0.000000740 0.000000519 0.000000879 19 6 -0.000000885 0.000000655 0.000000884 20 6 -0.000000868 0.000000936 0.000000527 21 6 0.000000005 0.000000403 -0.000000239 22 6 0.000000156 -0.000000095 -0.000000192 23 6 0.000000672 -0.000000982 -0.000000586 24 6 0.000000416 -0.000001038 -0.000000173 25 6 0.000000414 -0.000001565 -0.000000009 26 6 0.000000637 -0.000002020 -0.000000098 27 6 0.000000699 -0.000002409 0.000000045 28 6 0.000000365 -0.000002470 0.000000557 29 6 0.000000049 -0.000002119 0.000000706 30 6 0.000000138 -0.000001455 0.000000504 31 6 0.000000402 -0.000003146 0.000000385 32 1 -0.000000124 0.000002645 -0.000000825 33 1 -0.000000693 0.000002384 0.000000048 34 1 0.000000053 0.000000402 -0.000000199 35 1 -0.000000968 0.000000083 0.000001142 36 1 -0.000000180 0.000000402 0.000000143 37 1 0.000000967 -0.000001239 -0.000000738 38 1 0.000000953 -0.000002000 -0.000000513 39 1 0.000000930 -0.000002854 -0.000000164 40 1 -0.000000131 -0.000002094 0.000000960 41 1 -0.000000098 -0.000001210 0.000000592 42 1 -0.000000374 0.000001491 -0.000000073 43 1 0.000000117 0.000001510 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000041 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= -2.05D-11 DEPred=-2.40D-11 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.77099180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60718 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00001 0.00001 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 -0.00000 2.97738 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87399 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00090 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.640487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602503 5.320566 7.275804 2 9 0 -1.119135 7.952048 3.828786 3 9 0 3.884887 9.618812 3.853101 4 8 0 3.103378 5.632180 4.900492 5 1 0 3.261679 5.388484 3.966736 6 7 0 5.284390 7.424001 0.958193 7 7 0 4.383031 6.024244 2.473691 8 7 0 4.961317 7.076813 3.091390 9 7 0 2.044159 7.546154 8.476815 10 7 0 -0.357462 9.391278 15.466272 11 6 0 4.599571 6.279361 1.195762 12 6 0 5.489967 7.900220 2.173466 13 6 0 4.931847 7.178714 4.542060 14 6 0 3.527091 6.935581 5.058861 15 6 0 2.413304 8.014040 4.917171 16 6 0 1.054585 7.524856 4.576909 17 6 0 0.110768 8.382455 4.145520 18 6 0 0.345762 9.813709 4.261769 19 6 0 1.634912 10.188164 4.203233 20 6 0 2.660090 9.353686 4.354613 21 6 0 3.056723 7.588211 6.290881 22 6 0 2.273427 6.928327 7.355958 23 6 0 0.972444 5.537693 8.855449 24 6 0 1.307100 6.770665 9.344723 25 6 0 0.949170 7.317499 10.667133 26 6 0 0.335786 6.520312 11.642499 27 6 0 -0.003963 7.049137 12.877429 28 6 0 0.273108 8.393237 13.154179 29 6 0 0.890695 9.198551 12.191417 30 6 0 1.224832 8.659437 10.958093 31 6 0 -0.076186 8.946306 14.435018 32 1 0 4.250871 5.616947 0.416908 33 1 0 5.997958 8.817102 2.434989 34 1 0 0.823172 6.473141 4.691325 35 1 0 -0.477155 10.450452 4.580944 36 1 0 3.682850 8.380587 6.688910 37 1 0 0.394915 4.755510 9.325801 38 1 0 0.127509 5.474624 11.443601 39 1 0 -0.477784 6.429091 13.629954 40 1 0 1.103544 10.238310 12.413184 41 1 0 1.702954 9.273230 10.204082 42 1 0 5.311367 8.158829 4.820311 43 1 0 5.575019 6.403442 4.967567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119955 0.000000 3 F 5.949714 5.274365 0.000000 4 O 2.826983 4.935580 4.195357 0.000000 5 H 3.702352 5.077639 4.277497 0.977930 0.000000 6 N 7.608740 7.037348 3.893109 4.848624 4.157646 7 N 5.593460 5.985528 3.882248 2.771388 1.972512 8 N 5.645826 6.187219 2.863681 2.968459 2.550579 9 N 2.567242 5.636963 5.391003 4.192294 5.145747 10 N 9.353926 11.750856 12.365881 11.736436 12.702750 11 C 6.846066 6.514161 4.327143 4.047526 3.203422 12 C 6.913815 6.813442 2.889812 4.275100 3.806560 13 C 4.691545 6.141757 2.743149 2.421475 2.515032 14 C 3.350694 4.912606 2.963377 1.379663 1.912248 15 C 3.670878 3.696830 2.423447 2.479867 2.918324 16 C 3.527483 2.338213 3.594323 2.807931 3.131718 17 C 4.625918 1.340981 3.982218 4.133970 4.350180 18 C 5.554470 2.408149 3.567968 5.049514 5.307752 19 C 5.756323 3.567240 2.347156 4.837309 5.073385 20 C 5.090963 4.064926 1.349790 3.787360 4.029292 21 C 2.868282 4.861284 3.279020 2.400296 3.206628 22 C 1.743979 4.999843 4.701651 2.897953 3.851570 23 C 1.714468 5.955767 7.082467 4.493495 5.400221 24 C 2.543713 6.140671 6.701853 4.926860 5.886726 25 C 3.989449 7.172415 7.768237 6.382403 7.346028 26 C 4.702340 8.075939 9.103381 7.341867 8.292119 27 C 6.078396 9.161703 10.157011 8.677262 9.634451 28 C 6.764902 9.439065 10.052713 9.151897 10.117767 29 C 6.301484 8.690615 8.869572 8.412643 9.369288 30 C 4.984973 7.538011 7.647039 7.027642 7.982917 31 C 8.198679 10.703666 11.318981 10.583017 11.549216 32 H 7.358406 6.777209 5.287371 4.628120 3.692150 33 H 7.414802 7.303698 2.668118 4.959943 4.646386 34 H 2.935186 2.589149 4.469000 2.439325 2.765471 35 H 6.156539 2.686988 4.499865 6.011495 6.322947 36 H 3.746468 5.605624 3.100940 3.329860 4.066976 37 H 2.445413 6.536618 8.110614 5.261908 6.110529 38 H 4.423785 8.104145 9.429097 7.189777 8.107648 39 H 6.777289 9.939499 11.171127 9.469071 10.413656 40 H 7.129225 9.157467 9.021899 9.036389 9.976014 41 H 4.920209 7.096063 6.724225 6.583805 7.511681 42 H 5.276443 6.509780 2.258737 3.356427 3.550299 43 H 4.720324 6.964674 3.799630 2.590049 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619972 6.142710 0.000000 10 N 15.690284 14.234337 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819759 15.424126 12 C 1.321338 2.198801 1.341661 7.192437 14.598437 13 C 3.609509 2.431492 1.454543 4.894491 12.337366 14 C 4.487998 2.871633 2.438830 3.775486 11.376924 15 C 4.925930 3.716142 3.271734 3.609189 10.993518 16 C 5.567452 4.213540 4.203577 4.023552 11.138026 17 C 6.151752 5.158334 5.132613 4.816380 11.375253 18 C 6.404246 5.818661 5.492152 5.078677 11.234493 19 C 5.611557 5.280314 4.688462 5.040952 11.465627 20 C 4.705986 4.194232 3.474987 4.543026 11.514164 21 C 5.781611 4.333132 3.758424 2.409431 9.954672 22 C 7.088229 5.394843 5.043148 1.300228 8.874958 23 C 9.193350 7.252288 7.176655 2.307781 7.766707 24 C 9.304814 7.565023 7.249220 1.377644 6.863799 25 C 10.633390 8.977550 8.575962 2.459426 5.388838 26 C 11.809307 10.034607 9.737900 3.740648 4.831591 27 C 13.045129 11.337280 10.973665 4.879266 3.508944 28 C 13.220985 11.686592 11.179087 5.072663 2.596050 29 C 12.191755 10.803094 10.192263 4.226011 3.509945 30 C 10.862979 9.428868 8.851612 2.840324 4.833520 31 C 14.583484 13.095664 12.551866 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576334 16.185353 33 H 2.151938 3.226383 2.129342 7.331541 14.509837 34 H 5.894308 4.218058 4.477550 4.119721 11.225369 35 H 7.448431 6.903133 6.570935 5.474466 10.937391 36 H 6.026699 4.879619 4.034408 2.564799 9.715333 37 H 10.052097 8.029083 8.068974 3.350892 7.730576 38 H 11.846403 9.943382 9.782235 4.094704 5.635357 39 H 13.955860 12.175945 11.877066 5.844902 3.487275 40 H 12.514657 11.283037 10.572290 4.860810 3.489032 41 H 10.086267 8.803276 8.125980 2.466305 5.652424 42 H 3.931496 3.305282 2.069411 4.941663 12.123985 43 H 4.147419 2.789990 2.085688 5.107600 12.423538 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062557 3.620623 1.516422 0.000000 15 C 4.651641 4.123921 2.679838 1.556814 0.000000 16 C 5.054734 5.058660 3.892838 2.587045 1.483643 17 C 5.768313 5.749550 4.984881 3.820850 2.456186 18 C 6.323520 5.872418 5.296596 4.363464 2.818349 19 C 5.754375 4.920985 4.476759 3.858981 2.417110 20 C 4.815746 3.857223 3.150638 2.663623 1.473780 21 C 5.482127 4.792821 2.596565 1.471410 1.575563 22 C 6.616655 6.176482 3.879163 2.616941 2.673204 23 C 8.507464 8.404668 6.080719 4.784809 4.870155 24 C 8.802688 8.378496 6.030826 4.829510 4.729998 25 C 10.203432 9.648874 7.307358 6.184194 5.974188 26 C 11.285932 10.868869 8.483720 7.328109 7.195648 27 C 12.579604 12.061610 9.688002 8.579700 8.374958 28 C 12.891489 12.166953 9.866483 8.845753 8.518951 29 C 11.965863 11.099473 8.883879 7.933787 7.525693 30 C 10.599846 9.794767 7.556452 6.563003 6.190455 31 C 14.291718 13.506369 11.228330 10.243971 9.882110 32 H 1.080276 3.135951 4.463152 4.879588 5.419878 33 H 3.151397 1.080335 2.874137 4.065712 4.433496 34 H 5.149534 5.491369 4.171489 2.767690 2.225735 35 H 7.391252 6.921429 6.321636 5.349458 3.795248 36 H 5.952327 4.887295 2.759248 2.183887 2.210240 37 H 9.278943 9.327628 7.024232 5.724510 5.841911 38 H 11.210047 10.980659 8.580026 7.379462 7.366666 39 H 13.431720 13.001130 10.602634 9.474133 9.315741 40 H 12.398631 11.382408 9.272088 8.418294 7.927992 41 H 9.924891 8.984286 6.846256 5.938465 5.481019 42 H 4.144444 2.665439 1.087237 2.176438 2.903293 43 H 3.897872 3.170895 1.093514 2.117904 3.548662 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636337 3.729886 4.052091 3.624856 2.650161 22 C 3.092658 4.135033 4.649228 4.579729 3.878137 23 C 4.718206 5.569434 6.307055 6.611268 6.137384 24 C 4.833695 5.573220 6.001725 6.182368 5.779600 25 C 6.094664 6.660967 6.901004 7.105840 6.849906 26 C 7.172750 7.728060 8.082187 8.395448 8.157431 27 C 8.381257 8.833863 9.055096 9.369156 9.222067 28 C 8.656463 9.010128 9.005441 9.230152 9.168015 29 C 7.798003 8.124701 7.972119 8.083580 8.035566 30 C 6.483500 6.908619 6.851705 6.937817 6.793224 31 C 10.024045 10.306632 10.218876 10.447942 10.453121 32 H 5.582290 6.220212 6.902582 6.486565 5.656795 33 H 5.540276 6.146043 6.023095 4.903333 3.887705 34 H 1.082934 2.109716 3.401739 3.833869 3.432955 35 H 3.302326 2.193595 1.088351 2.161547 3.331130 36 H 3.478591 4.385044 4.368181 3.693234 2.727985 37 H 5.536823 6.330148 7.157668 7.569149 7.140515 38 H 7.225951 7.856064 8.393688 8.769985 8.468461 39 H 9.246971 9.701367 9.994837 10.366156 10.219171 40 H 8.292915 8.531359 8.197566 8.227282 8.255057 41 H 5.928091 6.327299 6.119245 6.070578 5.927804 42 H 4.310610 5.248960 5.263822 4.244444 2.945136 43 H 4.673810 5.869437 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613241 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721797 3.022999 2.507171 1.401102 27 C 7.282926 5.973922 4.406150 3.778419 2.421960 28 C 7.449928 6.306077 5.207905 4.267767 2.792789 29 C 6.488543 5.517928 4.953509 3.764531 2.421822 30 C 5.127008 4.131788 3.772280 2.485396 1.400516 31 C 8.830997 7.726967 6.621922 5.705962 4.230996 32 H 6.309947 7.333513 9.053361 9.471152 10.902303 33 H 5.002894 6.454110 8.788210 8.598633 9.772782 34 H 2.964914 3.067688 4.270513 4.687944 6.036481 35 H 4.858457 5.260396 6.671426 6.278374 6.992245 36 H 1.085505 2.130841 4.485782 3.910164 4.942613 37 H 4.931547 3.482847 1.080083 2.212078 2.944513 38 H 6.292699 4.840149 2.723310 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406432 40 H 6.951297 6.156310 5.896649 4.634809 3.406415 41 H 4.470471 3.733070 4.038154 2.675449 2.146507 42 H 2.751654 4.143998 6.479116 6.199311 7.343155 43 H 3.081664 4.108579 6.086776 6.124498 7.397231 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.922997 13.244598 13.629690 12.757654 11.381135 33 H 11.050507 12.173468 12.159548 11.018962 9.769898 34 H 6.968400 8.247923 8.695357 7.980213 6.649331 35 H 8.122342 8.979115 8.848468 7.833107 6.839044 36 H 6.261111 7.325512 7.309324 6.224370 4.934120 37 H 2.912922 4.246634 5.282459 5.310195 4.312051 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601360 9.716033 9.741270 8.657745 7.390720 43 H 8.486339 9.700922 9.954404 9.052046 7.739512 31 32 33 34 35 31 C 0.000000 32 H 15.043785 0.000000 33 H 13.450377 4.167248 0.000000 34 H 10.092817 5.545523 6.112579 0.000000 35 H 9.976272 7.940793 7.014275 4.185933 0.000000 36 H 8.628592 6.877380 4.862727 3.975733 5.102304 37 H 6.624863 9.745709 9.765957 4.961051 7.463681 38 H 4.587226 11.773288 11.260081 6.861065 8.498266 39 H 2.673159 14.057181 13.151619 9.032914 9.902319 40 H 2.673733 13.235305 11.204442 8.595477 7.992972 41 H 4.601418 10.754025 8.888977 6.245398 6.144787 42 H 11.049364 5.193821 2.567975 4.796048 6.230234 43 H 11.315251 4.804210 3.524001 4.760380 7.290855 36 37 38 39 40 36 H 0.000000 37 H 5.559217 0.000000 38 H 6.610005 2.252489 0.000000 39 H 8.324501 4.699810 2.461205 0.000000 40 H 6.547616 6.332076 4.958371 4.300148 0.000000 41 H 4.131977 4.784573 4.295095 4.957958 2.484111 42 H 2.488554 7.486889 8.828664 10.682512 8.926463 43 H 3.233021 6.967306 8.513347 10.567594 9.494078 41 42 43 41 H 0.000000 42 H 6.576284 0.000000 43 H 7.116857 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266067 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971748394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000071 -0.000045 0.000029 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2181 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3263 345. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000000216 -0.000000810 2 9 -0.000000627 0.000000040 0.000000354 3 9 -0.000001057 0.000001372 0.000000648 4 8 0.000000184 0.000000612 -0.000000632 5 1 0.000000301 0.000001214 -0.000000943 6 7 -0.000000555 0.000002537 -0.000000392 7 7 -0.000000079 0.000002030 -0.000000714 8 7 -0.000000324 0.000001811 -0.000000530 9 7 0.000000149 -0.000000613 0.000000036 10 7 0.000000366 -0.000003518 0.000000680 11 6 -0.000000247 0.000002272 -0.000000643 12 6 -0.000000550 0.000002665 0.000000200 13 6 -0.000000196 0.000001283 -0.000000135 14 6 0.000000370 0.000002152 -0.000000743 15 6 -0.000000607 -0.000000182 -0.000000293 16 6 -0.000000339 0.000000544 0.000000081 17 6 -0.000000110 0.000000919 0.000000496 18 6 -0.000000871 -0.000000143 0.000001013 19 6 -0.000001078 0.000000949 0.000000811 20 6 -0.000000108 0.000001199 0.000000468 21 6 -0.000000189 0.000000234 0.000000657 22 6 0.000000418 -0.000000142 -0.000000329 23 6 0.000000779 -0.000000858 -0.000000511 24 6 0.000000473 -0.000001006 -0.000000239 25 6 0.000000438 -0.000001445 0.000000107 26 6 0.000000736 -0.000001962 -0.000000220 27 6 0.000000783 -0.000002325 0.000000052 28 6 0.000000404 -0.000002688 0.000000266 29 6 0.000000016 -0.000002084 0.000000807 30 6 0.000000085 -0.000001681 0.000000372 31 6 0.000000341 -0.000002847 0.000000867 32 1 -0.000000032 0.000002700 -0.000000916 33 1 -0.000000782 0.000002535 -0.000000033 34 1 0.000000140 0.000000372 -0.000000261 35 1 -0.000000841 0.000000231 0.000001275 36 1 -0.000000248 0.000000575 -0.000000055 37 1 0.000000870 -0.000001284 -0.000000808 38 1 0.000000930 -0.000002058 -0.000000501 39 1 0.000000910 -0.000002926 -0.000000146 40 1 -0.000000159 -0.000002037 0.000000922 41 1 -0.000000141 -0.000001136 0.000000585 42 1 -0.000000260 0.000001458 -0.000000123 43 1 0.000000180 0.000001446 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000096 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= 0.00D+00 DEPred=-3.64D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17870 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.26911768D-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: 0.41442 0.58558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60718 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.004203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602484 5.320573 7.275792 2 9 0 -1.119138 7.952079 3.828802 3 9 0 3.884892 9.618814 3.853098 4 8 0 3.103374 5.632181 4.900489 5 1 0 3.261682 5.388480 3.966735 6 7 0 5.284387 7.423986 0.958192 7 7 0 4.383050 6.024222 2.473695 8 7 0 4.961320 7.076802 3.091390 9 7 0 2.044161 7.546152 8.476812 10 7 0 -0.357464 9.391274 15.466268 11 6 0 4.599586 6.279336 1.195765 12 6 0 5.489956 7.900214 2.173463 13 6 0 4.931848 7.178709 4.542060 14 6 0 3.527090 6.935582 5.058857 15 6 0 2.413308 8.014040 4.917166 16 6 0 1.054585 7.524866 4.576904 17 6 0 0.110769 8.382475 4.145534 18 6 0 0.345772 9.813726 4.261801 19 6 0 1.634923 10.188176 4.203257 20 6 0 2.660098 9.353691 4.354618 21 6 0 3.056723 7.588210 6.290879 22 6 0 2.273424 6.928328 7.355953 23 6 0 0.972428 5.537699 8.855439 24 6 0 1.307096 6.770666 9.344717 25 6 0 0.949169 7.317498 10.667129 26 6 0 0.335820 6.520301 11.642508 27 6 0 -0.003930 7.049125 12.877438 28 6 0 0.273107 8.393234 13.154176 29 6 0 0.890660 9.198559 12.191401 30 6 0 1.224798 8.659446 10.958077 31 6 0 -0.076188 8.946303 14.435015 32 1 0 4.250897 5.616914 0.416914 33 1 0 5.997932 8.817107 2.434981 34 1 0 0.823169 6.473150 4.691306 35 1 0 -0.477138 10.450470 4.580995 36 1 0 3.682849 8.380587 6.688907 37 1 0 0.394887 4.755521 9.325785 38 1 0 0.127573 5.474604 11.443620 39 1 0 -0.477723 6.429069 13.629974 40 1 0 1.103482 10.238326 12.413158 41 1 0 1.702893 9.273247 10.204055 42 1 0 5.311371 8.158824 4.820308 43 1 0 5.575017 6.403436 4.967569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119940 0.000000 3 F 5.949713 5.274363 0.000000 4 O 2.826983 4.935590 4.195360 0.000000 5 H 3.702351 5.077662 4.277502 0.977930 0.000000 6 N 7.608733 7.037359 3.893114 4.848617 4.157638 7 N 5.593460 5.985568 3.882268 2.771389 1.972511 8 N 5.645824 6.187233 2.863690 2.968456 2.550574 9 N 2.567242 5.636953 5.391007 4.192291 5.145746 10 N 9.353925 11.750832 12.365884 11.736434 12.702749 11 C 6.846062 6.514196 4.327160 4.047523 3.203418 12 C 6.913808 6.813440 2.889808 4.275093 3.806552 13 C 4.691548 6.141765 2.743155 2.421475 2.515029 14 C 3.350696 4.912610 2.963378 1.379664 1.912249 15 C 3.670874 3.696830 2.423447 2.479864 2.918326 16 C 3.527477 2.338213 3.594322 2.807935 3.131729 17 C 4.625903 1.340982 3.982217 4.133976 4.350199 18 C 5.554448 2.408149 3.567968 5.049516 5.307768 19 C 5.756308 3.567240 2.347157 4.837311 5.073398 20 C 5.090957 4.064926 1.349790 3.787361 4.029299 21 C 2.868282 4.861280 3.279023 2.400295 3.206629 22 C 1.743979 4.999835 4.701653 2.897951 3.851569 23 C 1.714468 5.955750 7.082468 4.493494 5.400220 24 C 2.543713 6.140657 6.701855 4.926858 5.886725 25 C 3.989449 7.172399 7.768239 6.382400 7.346027 26 C 4.702340 8.075946 9.103385 7.341862 8.292116 27 C 6.078397 9.161705 10.157015 8.677257 9.634449 28 C 6.764901 9.439044 10.052715 9.151894 10.117766 29 C 6.301483 8.690574 8.869573 8.412643 9.369289 30 C 4.984971 7.537968 7.647039 7.027642 7.982917 31 C 8.198679 10.703644 11.318984 10.583015 11.549215 32 H 7.358404 6.777260 5.287393 4.628119 3.692148 33 H 7.414793 7.303677 2.668095 4.959935 4.646377 34 H 2.935188 2.589151 4.468997 2.439328 2.765476 35 H 6.156509 2.686991 4.499865 6.011493 6.322961 36 H 3.746470 5.605614 3.100942 3.329860 4.066978 37 H 2.445413 6.536595 8.110613 5.261908 6.110529 38 H 4.423786 8.104173 9.429101 7.189769 8.107642 39 H 6.777290 9.939514 11.171131 9.469065 10.413652 40 H 7.129224 9.157409 9.021899 9.036390 9.976016 41 H 4.920207 7.095999 6.724224 6.583808 7.511684 42 H 5.276448 6.509783 2.258741 3.356428 3.550298 43 H 4.720329 6.964683 3.799635 2.590050 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619977 6.142709 0.000000 10 N 15.690283 14.234341 13.666889 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819761 15.424129 12 C 1.321338 2.198802 1.341661 7.192432 14.598433 13 C 3.609509 2.431492 1.454543 4.894489 12.337366 14 C 4.487994 2.871639 2.438828 3.775486 11.376924 15 C 4.925925 3.716155 3.271733 3.609193 10.993522 16 C 5.567448 4.213561 4.203580 4.023556 11.138026 17 C 6.151762 5.158371 5.132625 4.816370 11.375234 18 C 6.404265 5.818701 5.492167 5.078655 11.234460 19 C 5.611575 5.280350 4.688476 5.040937 11.465605 20 C 4.705992 4.194258 3.474995 4.543024 11.514159 21 C 5.781610 4.333140 3.758425 2.409430 9.954671 22 C 7.088224 5.394847 5.043146 1.300228 8.874958 23 C 9.193344 7.252289 7.176653 2.307781 7.766706 24 C 9.304810 7.565026 7.249219 1.377644 6.863799 25 C 10.633387 8.977553 8.575961 2.459426 5.388838 26 C 11.809301 10.034605 9.737893 3.740646 4.831591 27 C 13.045124 11.337279 10.973660 4.879265 3.508944 28 C 13.220983 11.686595 11.179087 5.072663 2.596050 29 C 12.191757 10.803102 10.192267 4.226013 3.509944 30 C 10.862979 9.428875 8.851616 2.840326 4.833520 31 C 14.583483 13.095668 12.551866 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576340 16.185359 33 H 2.151938 3.226383 2.129342 7.331532 14.509831 34 H 5.894293 4.218066 4.477546 4.119735 11.225380 35 H 7.448454 6.903174 6.570949 5.474432 10.937339 36 H 6.026699 4.879626 4.034411 2.564797 9.715333 37 H 10.052090 8.029083 8.068973 3.350892 7.730574 38 H 11.846393 9.943375 9.782223 4.094700 5.635358 39 H 13.955853 12.175942 11.877057 5.844899 3.487276 40 H 12.514661 11.283048 10.572299 4.860812 3.489031 41 H 10.086270 8.803288 8.125990 2.466311 5.652423 42 H 3.931495 3.305283 2.069411 4.941665 12.123989 43 H 4.147420 2.789981 2.085688 5.107596 12.423534 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062559 3.620616 1.516421 0.000000 15 C 4.651648 4.123909 2.679837 1.556811 0.000000 16 C 5.054748 5.058649 3.892840 2.587048 1.483643 17 C 5.768345 5.749547 4.984886 3.820852 2.456185 18 C 6.323561 5.872420 5.296598 4.363462 2.818346 19 C 5.754412 4.920987 4.476762 3.858979 2.417109 20 C 4.815768 3.857218 3.150640 2.663621 1.473780 21 C 5.482132 4.792816 2.596566 1.471410 1.575565 22 C 6.616656 6.176475 3.879163 2.616941 2.673205 23 C 8.507462 8.404662 6.080720 4.784810 4.870153 24 C 8.802688 8.378490 6.030825 4.829510 4.730000 25 C 10.203434 9.648869 7.307357 6.184194 5.974191 26 C 11.285930 10.868860 8.483711 7.328106 7.195655 27 C 12.579604 12.061602 9.687994 8.579697 8.374965 28 C 12.891492 12.166949 9.866482 8.845752 8.518954 29 C 11.965868 11.099473 8.883885 7.933789 7.525692 30 C 10.599851 9.794766 7.556459 6.563006 6.190453 31 C 14.291722 13.506366 11.228329 10.243971 9.882113 32 H 1.080276 3.135951 4.463152 4.879592 5.419891 33 H 3.151397 1.080335 2.874137 4.065700 4.433474 34 H 5.149533 5.491352 4.171490 2.767693 2.225735 35 H 7.391296 6.921432 6.321634 5.349451 3.795244 36 H 5.952333 4.887293 2.759250 2.183887 2.210240 37 H 9.278940 9.327622 7.024235 5.724511 5.841908 38 H 11.210041 10.980644 8.580009 7.379456 7.366677 39 H 13.431717 13.001119 10.602622 9.474129 9.315751 40 H 12.398639 11.382411 9.272100 8.418298 7.927988 41 H 9.924899 8.984291 6.846271 5.938471 5.481012 42 H 4.144445 2.665438 1.087237 2.176438 2.903294 43 H 3.897868 3.170900 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729881 4.052078 3.624845 2.650159 22 C 3.092659 4.135023 4.649209 4.579715 3.878133 23 C 4.718203 5.569417 6.307028 6.611250 6.137378 24 C 4.833696 5.573207 6.001699 6.182351 5.779596 25 C 6.094666 6.660953 6.900976 7.105821 6.849902 26 C 7.172764 7.728064 8.082177 8.395442 8.157433 27 C 8.381268 8.833863 9.055082 9.369147 9.222068 28 C 8.656463 9.010111 9.005409 9.230131 9.168011 29 C 7.797992 8.124666 7.972069 8.083546 8.035555 30 C 6.483487 6.908583 6.851653 6.937782 6.793212 31 C 10.024045 10.306614 10.218843 10.447920 10.453116 32 H 5.582312 6.220257 6.902637 6.486613 5.656824 33 H 5.540253 6.146022 6.023075 4.903313 3.887681 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193596 1.088351 2.161547 3.331128 36 H 3.478590 4.385033 4.368159 3.693215 2.727977 37 H 5.536816 6.330128 7.157638 7.569129 7.140507 38 H 7.225975 7.856084 8.393694 8.769990 8.468468 39 H 9.246989 9.701377 9.994834 10.366154 10.219176 40 H 8.292897 8.531312 8.197501 8.227237 8.255041 41 H 5.928066 6.327244 6.119173 6.070527 5.927784 42 H 4.310612 5.248962 5.263820 4.244443 2.945136 43 H 4.673813 5.869442 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721795 3.023001 2.507171 1.401102 27 C 7.282923 5.973921 4.406151 3.778419 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953506 3.764531 2.421822 30 C 5.127009 4.131789 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309955 7.333517 9.053361 9.471155 10.902308 33 H 5.002884 6.454101 8.788202 8.598623 9.772773 34 H 2.964921 3.067698 4.270521 4.687956 6.036494 35 H 4.858437 5.260368 6.671388 6.278336 6.992202 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292693 4.840145 2.723315 2.734308 2.161993 39 H 8.227893 6.868872 5.068892 4.654642 3.406431 40 H 6.951299 6.156312 5.896646 4.634809 3.406415 41 H 4.470475 3.733073 4.038151 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199313 7.343157 43 H 3.081663 4.108577 6.086778 6.124495 7.397227 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.922999 13.244601 13.629696 12.757661 11.381142 33 H 11.050493 12.173456 12.159541 11.018959 9.769894 34 H 6.968425 8.247945 8.695369 7.980215 6.649331 35 H 8.122321 8.979090 8.848419 7.833035 6.838971 36 H 6.261105 7.325507 7.309323 6.224374 4.934125 37 H 2.912927 4.246636 5.282458 5.310191 4.312047 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601354 9.716029 9.741273 8.657756 7.390731 43 H 8.486323 9.700907 9.954400 9.052053 7.739520 31 32 33 34 35 31 C 0.000000 32 H 15.043791 0.000000 33 H 13.450370 4.167248 0.000000 34 H 10.092829 5.545529 6.112553 0.000000 35 H 9.976221 7.940853 7.014255 4.185934 0.000000 36 H 8.628591 6.877388 4.862720 3.975738 5.102274 37 H 6.624862 9.745706 9.765949 4.961055 7.463638 38 H 4.587227 11.773288 11.260063 6.861100 8.498267 39 H 2.673160 14.057183 13.151604 9.032942 9.902307 40 H 2.673733 13.235315 11.204443 8.595471 7.992881 41 H 4.601418 10.754033 8.888978 6.245387 6.144688 42 H 11.049367 5.193822 2.567973 4.796050 6.230228 43 H 11.315248 4.804204 3.524013 4.760383 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609994 2.252502 0.000000 39 H 8.324493 4.699814 2.461205 0.000000 40 H 6.547624 6.332071 4.958371 4.300149 0.000000 41 H 4.131989 4.784567 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828650 10.682503 8.926480 43 H 3.233022 6.967310 8.513320 10.567572 9.494094 41 42 43 41 H 0.000000 42 H 6.576305 0.000000 43 H 7.116878 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266066 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973896473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000041 0.000028 -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2817. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2817. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1926 1803. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000601 -0.000000229 -0.000000707 2 9 -0.000000372 0.000000197 0.000000421 3 9 -0.000000844 0.000001410 0.000000488 4 8 0.000000280 0.000000815 -0.000000713 5 1 0.000000278 0.000001269 -0.000000813 6 7 -0.000000484 0.000002757 -0.000000299 7 7 -0.000000017 0.000001981 -0.000000674 8 7 -0.000000271 0.000001976 -0.000000522 9 7 0.000000177 -0.000000520 0.000000006 10 7 0.000000351 -0.000003440 0.000000829 11 6 -0.000000177 0.000002474 -0.000000646 12 6 -0.000000532 0.000002406 -0.000000211 13 6 -0.000000058 0.000001446 -0.000000415 14 6 -0.000000002 0.000000985 -0.000000309 15 6 -0.000000393 0.000000701 0.000000074 16 6 -0.000000179 0.000000465 0.000000071 17 6 -0.000000483 0.000000371 0.000000480 18 6 -0.000000912 0.000000368 0.000000888 19 6 -0.000000846 0.000000832 0.000000875 20 6 -0.000000543 0.000000946 0.000000574 21 6 -0.000000070 0.000000425 0.000000015 22 6 0.000000208 -0.000000132 -0.000000271 23 6 0.000000709 -0.000000972 -0.000000532 24 6 0.000000425 -0.000001022 -0.000000229 25 6 0.000000415 -0.000001540 0.000000022 26 6 0.000000688 -0.000002040 -0.000000155 27 6 0.000000685 -0.000002538 -0.000000003 28 6 0.000000372 -0.000002494 0.000000472 29 6 0.000000112 -0.000002051 0.000000635 30 6 0.000000136 -0.000001514 0.000000434 31 6 0.000000364 -0.000003025 0.000000656 32 1 -0.000000113 0.000002649 -0.000000850 33 1 -0.000000739 0.000002407 0.000000022 34 1 0.000000087 0.000000404 -0.000000236 35 1 -0.000000937 0.000000121 0.000001183 36 1 -0.000000221 0.000000451 0.000000084 37 1 0.000000944 -0.000001228 -0.000000775 38 1 0.000000933 -0.000001979 -0.000000511 39 1 0.000000900 -0.000002871 -0.000000139 40 1 -0.000000133 -0.000002063 0.000000967 41 1 -0.000000111 -0.000001202 0.000000609 42 1 -0.000000324 0.000001494 -0.000000099 43 1 0.000000095 0.000001508 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003440 RMS 0.000001068 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 0.000000027 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= -1.55D-11 DEPred=-5.00D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.43138433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83057 0.16943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000015 0.000004 NO Predicted change in Energy=-5.850192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320579 7.275788 2 9 0 -1.119145 7.952071 3.828798 3 9 0 3.884879 9.618815 3.853082 4 8 0 3.103375 5.632184 4.900490 5 1 0 3.261690 5.388481 3.966739 6 7 0 5.284399 7.423977 0.958195 7 7 0 4.383065 6.024215 2.473702 8 7 0 4.961324 7.076804 3.091394 9 7 0 2.044157 7.546156 8.476811 10 7 0 -0.357448 9.391265 15.466278 11 6 0 4.599606 6.279324 1.195772 12 6 0 5.489958 7.900214 2.173463 13 6 0 4.931845 7.178719 4.542063 14 6 0 3.527087 6.935588 5.058856 15 6 0 2.413301 8.014042 4.917161 16 6 0 1.054580 7.524863 4.576899 17 6 0 0.110761 8.382470 4.145529 18 6 0 0.345761 9.813723 4.261796 19 6 0 1.634910 10.188174 4.203249 20 6 0 2.660088 9.353692 4.354609 21 6 0 3.056715 7.588218 6.290876 22 6 0 2.273418 6.928334 7.355951 23 6 0 0.972423 5.537704 8.855436 24 6 0 1.307092 6.770669 9.344716 25 6 0 0.949169 7.317499 10.667129 26 6 0 0.335803 6.520305 11.642501 27 6 0 -0.003942 7.049127 12.877434 28 6 0 0.273115 8.393230 13.154181 29 6 0 0.890685 9.198552 12.191413 30 6 0 1.224818 8.659440 10.958087 31 6 0 -0.076175 8.946296 14.435023 32 1 0 4.250926 5.616894 0.416923 33 1 0 5.997927 8.817112 2.434978 34 1 0 0.823167 6.473147 4.691301 35 1 0 -0.477151 10.450464 4.580989 36 1 0 3.682839 8.380596 6.688904 37 1 0 0.394885 4.755524 9.325782 38 1 0 0.127538 5.474614 11.443605 39 1 0 -0.477749 6.429075 13.629963 40 1 0 1.103523 10.238313 12.413178 41 1 0 1.702926 9.273239 10.204071 42 1 0 5.311361 8.158838 4.820307 43 1 0 5.575017 6.403452 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935592 4.195359 0.000000 5 H 3.702351 5.077670 4.277500 0.977930 0.000000 6 N 7.608732 7.037374 3.893115 4.848617 4.157636 7 N 5.593460 5.985585 3.882270 2.771389 1.972511 8 N 5.645824 6.187242 2.863690 2.968456 2.550573 9 N 2.567242 5.636956 5.391015 4.192291 5.145746 10 N 9.353925 11.750846 12.365898 11.736432 12.702749 11 C 6.846062 6.514217 4.327162 4.047522 3.203416 12 C 6.913808 6.813448 2.889807 4.275093 3.806550 13 C 4.691548 6.141767 2.743155 2.421475 2.515029 14 C 3.350695 4.912611 2.963379 1.379664 1.912249 15 C 3.670872 3.696830 2.423448 2.479864 2.918328 16 C 3.527472 2.338213 3.594320 2.807936 3.131734 17 C 4.625896 1.340981 3.982215 4.133978 4.350206 18 C 5.554441 2.408149 3.567968 5.049518 5.307774 19 C 5.756303 3.567239 2.347157 4.837311 5.073402 20 C 5.090955 4.064926 1.349790 3.787362 4.029301 21 C 2.868282 4.861278 3.279028 2.400295 3.206629 22 C 1.743979 4.999833 4.701658 2.897950 3.851569 23 C 1.714468 5.955746 7.082472 4.493492 5.400219 24 C 2.543713 6.140658 6.701863 4.926857 5.886725 25 C 3.989449 7.172404 7.768249 6.382399 7.346026 26 C 4.702340 8.075939 9.103393 7.341861 8.292115 27 C 6.078396 9.161702 10.157025 8.677256 9.634448 28 C 6.764901 9.439056 10.052728 9.151893 10.117766 29 C 6.301483 8.690596 8.869588 8.412641 9.369289 30 C 4.984972 7.537990 7.647053 7.027640 7.982918 31 C 8.198679 10.703657 11.318997 10.583013 11.549215 32 H 7.358403 6.777286 5.287395 4.628119 3.692147 33 H 7.414793 7.303680 2.668093 4.959934 4.646374 34 H 2.935184 2.589151 4.468995 2.439329 2.765481 35 H 6.156501 2.686991 4.499865 6.011494 6.322967 36 H 3.746470 5.605612 3.100951 3.329860 4.066978 37 H 2.445413 6.536591 8.110617 5.261906 6.110528 38 H 4.423785 8.104153 9.429107 7.189769 8.107642 39 H 6.777289 9.939504 11.171140 9.469064 10.413652 40 H 7.129224 9.157441 9.021916 9.036388 9.976016 41 H 4.920208 7.096032 6.724240 6.583806 7.511684 42 H 5.276449 6.509781 2.258741 3.356428 3.550297 43 H 4.720330 6.964686 3.799635 2.590052 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619978 6.142709 0.000000 10 N 15.690288 14.234342 13.666887 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192433 14.598435 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487995 2.871641 2.438829 3.775485 11.376923 15 C 4.925930 3.716163 3.271736 3.609196 10.993528 16 C 5.567456 4.213573 4.203585 4.023559 11.138036 17 C 6.151776 5.158387 5.132633 4.816373 11.375246 18 C 6.404281 5.818717 5.492175 5.078658 11.234473 19 C 5.611589 5.280364 4.688483 5.040940 11.465617 20 C 4.706001 4.194267 3.474999 4.543028 11.514170 21 C 5.781612 4.333142 3.758426 2.409430 9.954671 22 C 7.088226 5.394848 5.043147 1.300228 8.874958 23 C 9.193344 7.252289 7.176652 2.307781 7.766706 24 C 9.304811 7.565027 7.249218 1.377644 6.863799 25 C 10.633390 8.977554 8.575960 2.459426 5.388838 26 C 11.809303 10.034606 9.737894 3.740647 4.831591 27 C 13.045127 11.337280 10.973660 4.879265 3.508944 28 C 13.220987 11.686596 11.179086 5.072663 2.596050 29 C 12.191761 10.803103 10.192265 4.226012 3.509944 30 C 10.862983 9.428877 8.851614 2.840325 4.833520 31 C 14.583487 13.095669 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576344 16.185366 33 H 2.151938 3.226383 2.129342 7.331532 14.509831 34 H 5.894298 4.218075 4.477549 4.119739 11.225390 35 H 7.448471 6.903190 6.570957 5.474434 10.937355 36 H 6.026703 4.879628 4.034412 2.564796 9.715331 37 H 10.052090 8.029082 8.068972 3.350892 7.730574 38 H 11.846395 9.943376 9.782225 4.094702 5.635358 39 H 13.955855 12.175943 11.877058 5.844900 3.487276 40 H 12.514666 11.283049 10.572296 4.860811 3.489032 41 H 10.086275 8.803289 8.125987 2.466309 5.652423 42 H 3.931495 3.305283 2.069411 4.941662 12.123983 43 H 4.147420 2.789980 2.085688 5.107588 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620616 1.516422 0.000000 15 C 4.651657 4.123912 2.679837 1.556811 0.000000 16 C 5.054760 5.058653 3.892841 2.587048 1.483643 17 C 5.768364 5.749555 4.984888 3.820853 2.456185 18 C 6.323581 5.872428 5.296599 4.363462 2.818346 19 C 5.754429 4.920994 4.476761 3.858978 2.417108 20 C 4.815779 3.857222 3.150639 2.663621 1.473780 21 C 5.482135 4.792818 2.596565 1.471410 1.575564 22 C 6.616658 6.176476 3.879161 2.616941 2.673206 23 C 8.507462 8.404662 6.080719 4.784809 4.870154 24 C 8.802690 8.378490 6.030822 4.829510 4.730002 25 C 10.203436 9.648870 7.307353 6.184193 5.974194 26 C 11.285931 10.868862 8.483711 7.328106 7.195656 27 C 12.579606 12.061603 9.687993 8.579698 8.374967 28 C 12.891496 12.166950 9.866477 8.845752 8.518960 29 C 11.965873 11.099474 8.883877 7.933788 7.525701 30 C 10.599856 9.794767 7.556451 6.563005 6.190462 31 C 14.291726 13.506367 11.228323 10.243971 9.882119 32 H 1.080276 3.135951 4.463152 4.879594 5.419901 33 H 3.151397 1.080335 2.874137 4.065700 4.433474 34 H 5.149542 5.491354 4.171491 2.767694 2.225735 35 H 7.391317 6.921441 6.321635 5.349451 3.795244 36 H 5.952337 4.887295 2.759249 2.183887 2.210240 37 H 9.278939 9.327621 7.024233 5.724510 5.841908 38 H 11.210042 10.980647 8.580013 7.379457 7.366674 39 H 13.431719 13.001122 10.602623 9.474130 9.315751 40 H 12.398645 11.382411 9.272089 8.418296 7.928000 41 H 9.924905 8.984290 6.846259 5.938468 5.481024 42 H 4.144445 2.665439 1.087237 2.176438 2.903291 43 H 3.897866 3.170901 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052076 3.624843 2.650159 22 C 3.092659 4.135022 4.649207 4.579714 3.878135 23 C 4.718202 5.569415 6.307026 6.611249 6.137379 24 C 4.833699 5.573208 6.001701 6.182353 5.779599 25 C 6.094671 6.660958 6.900981 7.105826 6.849908 26 C 7.172762 7.728059 8.082173 8.395440 8.157436 27 C 8.381269 8.833862 9.055082 9.369148 9.222072 28 C 8.656472 9.010121 9.005420 9.230140 9.168020 29 C 7.798007 8.124686 7.972090 8.083563 8.035568 30 C 6.483502 6.908602 6.851673 6.937798 6.793225 31 C 10.024055 10.306625 10.218855 10.447931 10.453126 32 H 5.582327 6.220280 6.902661 6.486633 5.656836 33 H 5.540253 6.146025 6.023079 4.903316 3.887682 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368157 3.693214 2.727979 37 H 5.536816 6.330125 7.157635 7.569127 7.140508 38 H 7.225966 7.856069 8.393680 8.769981 8.468466 39 H 9.246986 9.701370 9.994827 10.366151 10.219178 40 H 8.292917 8.531339 8.197531 8.227261 8.255058 41 H 5.928088 6.327273 6.119204 6.070552 5.927802 42 H 4.310610 5.248960 5.263817 4.244439 2.945132 43 H 4.673815 5.869444 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721796 3.023000 2.507171 1.401102 27 C 7.282924 5.973921 4.406150 3.778419 2.421960 28 C 7.449928 6.306077 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953507 3.764531 2.421822 30 C 5.127009 4.131788 3.772278 2.485396 1.400516 31 C 8.830996 7.726967 6.621922 5.705962 4.230996 32 H 6.309959 7.333520 9.053361 9.471158 10.902311 33 H 5.002885 6.454101 8.788201 8.598624 9.772774 34 H 2.964921 3.067699 4.270521 4.687960 6.036500 35 H 4.858434 5.260365 6.671385 6.278336 6.992207 36 H 1.085505 2.130841 4.485783 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292695 4.840147 2.723313 2.734308 2.161993 39 H 8.227894 6.868873 5.068891 4.654642 3.406431 40 H 6.951298 6.156311 5.896647 4.634809 3.406415 41 H 4.470474 3.733072 4.038152 2.675450 2.146507 42 H 2.751656 4.143999 6.479120 6.199311 7.343154 43 H 3.081660 4.108574 6.086774 6.124488 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244604 13.629701 12.757669 11.381149 33 H 11.050496 12.173458 12.159541 11.018958 9.769893 34 H 6.968424 8.247947 8.695378 7.980230 6.649346 35 H 8.122315 8.979088 8.848431 7.833059 6.838994 36 H 6.261107 7.325508 7.309321 6.224370 4.934120 37 H 2.912925 4.246635 5.282458 5.310193 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601355 9.716028 9.741269 8.657748 7.390723 43 H 8.486319 9.700902 9.954387 9.052035 7.739503 31 32 33 34 35 31 C 0.000000 32 H 15.043797 0.000000 33 H 13.450370 4.167248 0.000000 34 H 10.092838 5.545539 6.112553 0.000000 35 H 9.976236 7.940879 7.014259 4.185934 0.000000 36 H 8.628589 6.877392 4.862722 3.975739 5.102271 37 H 6.624862 9.745705 9.765948 4.961055 7.463635 38 H 4.587227 11.773287 11.260067 6.861091 8.498249 39 H 2.673160 14.057184 13.151607 9.032940 9.902298 40 H 2.673733 13.235324 11.204440 8.595490 7.992917 41 H 4.601418 10.754042 8.888975 6.245408 6.144725 42 H 11.049362 5.193822 2.567974 4.796048 6.230224 43 H 11.315234 4.804202 3.524013 4.760385 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609998 2.252496 0.000000 39 H 8.324495 4.699812 2.461205 0.000000 40 H 6.547618 6.332073 4.958371 4.300149 0.000000 41 H 4.131980 4.784570 4.295095 4.957958 2.484111 42 H 2.488557 7.486894 8.828656 10.682505 8.926467 43 H 3.233017 6.967307 8.513324 10.567570 9.494070 41 42 43 41 H 0.000000 42 H 6.576291 0.000000 43 H 7.116854 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968921401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000001 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1231 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2881 1789. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000619 -0.000000271 -0.000000708 2 9 -0.000000437 0.000000134 0.000000398 3 9 -0.000000852 0.000001430 0.000000577 4 8 0.000000285 0.000000830 -0.000000717 5 1 0.000000266 0.000001200 -0.000000891 6 7 -0.000000596 0.000002696 -0.000000445 7 7 0.000000000 0.000002069 -0.000000673 8 7 -0.000000326 0.000001872 -0.000000432 9 7 0.000000116 -0.000000588 0.000000048 10 7 0.000000355 -0.000003459 0.000000756 11 6 -0.000000211 0.000002499 -0.000000671 12 6 -0.000000432 0.000002346 -0.000000050 13 6 -0.000000134 0.000001426 -0.000000326 14 6 0.000000155 0.000001308 -0.000000420 15 6 -0.000000421 0.000000450 -0.000000003 16 6 -0.000000203 0.000000489 0.000000110 17 6 -0.000000391 0.000000595 0.000000470 18 6 -0.000000836 0.000000220 0.000000909 19 6 -0.000000924 0.000000755 0.000000893 20 6 -0.000000544 0.000001087 0.000000475 21 6 -0.000000061 0.000000378 0.000000087 22 6 0.000000212 -0.000000124 -0.000000264 23 6 0.000000702 -0.000000869 -0.000000504 24 6 0.000000439 -0.000000989 -0.000000194 25 6 0.000000425 -0.000001511 0.000000054 26 6 0.000000782 -0.000001972 -0.000000248 27 6 0.000000713 -0.000002621 -0.000000011 28 6 0.000000404 -0.000002600 0.000000299 29 6 0.000000097 -0.000001968 0.000000557 30 6 0.000000083 -0.000001675 0.000000363 31 6 0.000000280 -0.000002874 0.000000983 32 1 -0.000000113 0.000002678 -0.000000865 33 1 -0.000000735 0.000002470 0.000000019 34 1 0.000000076 0.000000374 -0.000000233 35 1 -0.000000900 0.000000137 0.000001203 36 1 -0.000000209 0.000000485 0.000000070 37 1 0.000000928 -0.000001254 -0.000000782 38 1 0.000000983 -0.000002007 -0.000000477 39 1 0.000000936 -0.000002884 -0.000000086 40 1 -0.000000189 -0.000002029 0.000000971 41 1 -0.000000152 -0.000001173 0.000000596 42 1 -0.000000323 0.000001461 -0.000000123 43 1 0.000000130 0.000001480 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000061 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= 3.37D-11 DEPred=-5.85D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-8.62745042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 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2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97887 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-5.116465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320572 7.275786 2 9 0 -1.119129 7.952129 3.828824 3 9 0 3.884922 9.618811 3.853120 4 8 0 3.103366 5.632176 4.900485 5 1 0 3.261670 5.388476 3.966730 6 7 0 5.284362 7.423981 0.958185 7 7 0 4.383042 6.024206 2.473689 8 7 0 4.961315 7.076785 3.091384 9 7 0 2.044170 7.546145 8.476812 10 7 0 -0.357495 9.391281 15.466252 11 6 0 4.599566 6.279328 1.195758 12 6 0 5.489940 7.900204 2.173457 13 6 0 4.931855 7.178685 4.542055 14 6 0 3.527096 6.935575 5.058856 15 6 0 2.413323 8.014039 4.917167 16 6 0 1.054594 7.524882 4.576907 17 6 0 0.110785 8.382509 4.145554 18 6 0 0.345805 9.813754 4.261841 19 6 0 1.634959 10.188193 4.203290 20 6 0 2.660126 9.353695 4.354636 21 6 0 3.056736 7.588200 6.290883 22 6 0 2.273432 6.928321 7.355953 23 6 0 0.972419 5.537700 8.855432 24 6 0 1.307096 6.770663 9.344714 25 6 0 0.949167 7.317496 10.667124 26 6 0 0.335890 6.520278 11.642531 27 6 0 -0.003867 7.049104 12.877459 28 6 0 0.273090 8.393235 13.154164 29 6 0 0.890574 9.198582 12.191362 30 6 0 1.224720 8.659466 10.958041 31 6 0 -0.076212 8.946307 14.435001 32 1 0 4.250873 5.616910 0.416905 33 1 0 5.997914 8.817098 2.434974 34 1 0 0.823169 6.473168 4.691296 35 1 0 -0.477093 10.450504 4.581052 36 1 0 3.682866 8.380574 6.688909 37 1 0 0.394864 4.755529 9.325772 38 1 0 0.127710 5.474563 11.443667 39 1 0 -0.477604 6.429032 13.630016 40 1 0 1.103335 10.238365 12.413096 41 1 0 1.702762 9.273283 10.203999 42 1 0 5.311394 8.158793 4.820305 43 1 0 5.575016 6.403401 4.967555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119940 0.000000 3 F 5.949710 5.274367 0.000000 4 O 2.826980 4.935596 4.195362 0.000000 5 H 3.702348 5.077671 4.277509 0.977930 0.000000 6 N 7.608723 7.037344 3.893116 4.848611 4.157632 7 N 5.593458 5.985580 3.882285 2.771389 1.972511 8 N 5.645820 6.187232 2.863697 2.968453 2.550570 9 N 2.567242 5.636939 5.390997 4.192290 5.145744 10 N 9.353924 11.750786 12.365869 11.736433 12.702748 11 C 6.846056 6.514198 4.327173 4.047520 3.203415 12 C 6.913799 6.813423 2.889803 4.275087 3.806546 13 C 4.691547 6.141769 2.743158 2.421473 2.515028 14 C 3.350696 4.912614 2.963376 1.379665 1.912251 15 C 3.670874 3.696829 2.423447 2.479860 2.918322 16 C 3.527479 2.338213 3.594323 2.807936 3.131730 17 C 4.625900 1.340982 3.982220 4.133980 4.350206 18 C 5.554437 2.408150 3.567969 5.049515 5.307772 19 C 5.756303 3.567241 2.347157 4.837312 5.073404 20 C 5.090954 4.064927 1.349789 3.787362 4.029303 21 C 2.868281 4.861278 3.279018 2.400294 3.206629 22 C 1.743978 4.999829 4.701647 2.897949 3.851567 23 C 1.714468 5.955739 7.082462 4.493492 5.400217 24 C 2.543713 6.140641 6.701846 4.926855 5.886723 25 C 3.989448 7.172375 7.768228 6.382398 7.346024 26 C 4.702340 8.075970 9.103377 7.341855 8.292110 27 C 6.078397 9.161717 10.157006 8.677251 9.634443 28 C 6.764900 9.439006 10.052701 9.151892 10.117763 29 C 6.301481 8.690489 8.869555 8.412645 9.369289 30 C 4.984969 7.537884 7.647021 7.027644 7.982917 31 C 8.198678 10.703601 11.318969 10.583014 11.549213 32 H 7.358400 6.777268 5.287410 4.628120 3.692148 33 H 7.414783 7.303649 2.668073 4.959927 4.646370 34 H 2.935198 2.589152 4.468998 2.439329 2.765473 35 H 6.156493 2.686994 4.499864 6.011490 6.322964 36 H 3.746472 5.605605 3.100929 3.329861 4.066979 37 H 2.445414 6.536579 8.110606 5.261906 6.110526 38 H 4.423787 8.104245 9.429096 7.189757 8.107633 39 H 6.777290 9.939555 11.171125 9.469057 10.413646 40 H 7.129221 9.157289 9.021877 9.036394 9.976018 41 H 4.920205 7.095870 6.724201 6.583814 7.511687 42 H 5.276451 6.509790 2.258743 3.356428 3.550298 43 H 4.720329 6.964686 3.799638 2.590046 2.717221 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188011 6.619978 6.142708 0.000000 10 N 15.690277 14.234345 13.666893 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819758 15.424127 12 C 1.321339 2.198802 1.341661 7.192425 14.598431 13 C 3.609508 2.431492 1.454543 4.894493 12.337377 14 C 4.487986 2.871641 2.438825 3.775486 11.376925 15 C 4.925908 3.716156 3.271726 3.609193 10.993517 16 C 5.567428 4.213564 4.203574 4.023553 11.138010 17 C 6.151747 5.158382 5.132624 4.816355 11.375196 18 C 6.404256 5.818715 5.492167 5.078630 11.234408 19 C 5.611569 5.280366 4.688479 5.040919 11.465568 20 C 4.705984 4.194269 3.474995 4.543014 11.514142 21 C 5.781604 4.333143 3.758424 2.409429 9.954671 22 C 7.088216 5.394848 5.043144 1.300228 8.874959 23 C 9.193335 7.252288 7.176650 2.307781 7.766704 24 C 9.304801 7.565026 7.249217 1.377644 6.863799 25 C 10.633379 8.977554 8.575960 2.459426 5.388838 26 C 11.809289 10.034600 9.737883 3.740641 4.831592 27 C 13.045113 11.337275 10.973652 4.879262 3.508945 28 C 13.220976 11.686597 11.179089 5.072663 2.596051 29 C 12.191753 10.803109 10.192279 4.226016 3.509944 30 C 10.862975 9.428882 8.851627 2.840331 4.833520 31 C 14.583477 13.095672 12.551870 6.477383 1.157842 32 H 2.150951 2.100885 3.128706 8.576339 16.185356 33 H 2.151938 3.226384 2.129343 7.331522 14.509828 34 H 5.894269 4.218062 4.477535 4.119740 11.225374 35 H 7.448447 6.903188 6.570949 5.474397 10.937268 36 H 6.026695 4.879631 4.034412 2.564799 9.715338 37 H 10.052081 8.029081 8.068970 3.350892 7.730571 38 H 11.846376 9.943363 9.782202 4.094691 5.635360 39 H 13.955840 12.175935 11.877044 5.844894 3.487278 40 H 12.514660 11.283059 10.572318 4.860818 3.489031 41 H 10.086270 8.803300 8.126011 2.466321 5.652423 42 H 3.931494 3.305284 2.069411 4.941673 12.124006 43 H 4.147422 2.789974 2.085687 5.107604 12.423556 11 12 13 14 15 11 C 0.000000 12 C 2.091865 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062558 3.620607 1.516421 0.000000 15 C 4.651641 4.123891 2.679837 1.556808 0.000000 16 C 5.054740 5.058629 3.892841 2.587049 1.483642 17 C 5.768347 5.749531 4.984889 3.820854 2.456184 18 C 6.323568 5.872406 5.296599 4.363458 2.818343 19 C 5.754421 4.920975 4.476764 3.858977 2.417109 20 C 4.815772 3.857204 3.150642 2.663619 1.473781 21 C 5.482131 4.792809 2.596569 1.471410 1.575568 22 C 6.616653 6.176467 3.879165 2.616941 2.673206 23 C 8.507456 8.404654 6.080722 4.784811 4.870153 24 C 8.802683 8.378482 6.030828 4.829510 4.729999 25 C 10.203429 9.648862 7.307362 6.184194 5.974188 26 C 11.285923 10.868845 8.483699 7.328100 7.195663 27 C 12.579597 12.061589 9.687987 8.579693 8.374972 28 C 12.891488 12.166944 9.866491 8.845753 8.518950 29 C 11.965867 11.099477 8.883909 7.933795 7.525678 30 C 10.599849 9.794769 7.556483 6.563012 6.190437 31 C 14.291719 13.506363 11.228340 10.243973 9.882109 32 H 1.080276 3.135951 4.463153 4.879594 5.419887 33 H 3.151398 1.080335 2.874138 4.065689 4.433450 34 H 5.149518 5.491330 4.171490 2.767696 2.225734 35 H 7.391305 6.921419 6.321632 5.349445 3.795239 36 H 5.952334 4.887288 2.759256 2.183887 2.210239 37 H 9.278933 9.327614 7.024238 5.724513 5.841905 38 H 11.210030 10.980621 8.579982 7.379444 7.366693 39 H 13.431710 13.001102 10.602606 9.474122 9.315763 40 H 12.398640 11.382421 9.272135 8.418307 7.927966 41 H 9.924900 8.984301 6.846312 5.938482 5.480983 42 H 4.144445 2.665436 1.087237 2.176439 2.903300 43 H 3.897864 3.170905 1.093514 2.117905 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751297 2.363670 1.343708 0.000000 20 C 2.443704 2.736066 2.361429 1.330511 0.000000 21 C 2.636341 3.729878 4.052067 3.624839 2.650155 22 C 3.092660 4.135017 4.649193 4.579705 3.878128 23 C 4.718201 5.569407 6.307009 6.611238 6.137372 24 C 4.833693 5.573192 6.001673 6.182334 5.779586 25 C 6.094659 6.660931 6.900942 7.105798 6.849890 26 C 7.172783 7.728081 8.082182 8.395445 8.157435 27 C 8.381281 8.833870 9.055077 9.369143 9.222066 28 C 8.656451 9.010078 9.005364 9.230099 9.167995 29 C 7.797955 8.124597 7.971983 8.083486 8.035525 30 C 6.483448 6.908512 6.851567 6.937721 6.793181 31 C 10.024031 10.306578 10.218794 10.447885 10.453099 32 H 5.582309 6.220265 6.902651 6.486628 5.656833 33 H 5.540226 6.145994 6.023047 4.903286 3.887655 34 H 1.082934 2.109718 3.401739 3.833871 3.432956 35 H 3.302325 2.193596 1.088351 2.161545 3.331126 36 H 3.478588 4.385022 4.368139 3.693198 2.727965 37 H 5.536812 6.330113 7.157614 7.569115 7.140499 38 H 7.226017 7.856137 8.393734 8.770016 8.468480 39 H 9.247016 9.701406 9.994851 10.366165 10.219182 40 H 8.292842 8.531213 8.197383 8.227154 8.255000 41 H 5.928001 6.327133 6.119042 6.070434 5.927736 42 H 4.310618 5.248969 5.263825 4.244449 2.945141 43 H 4.673814 5.869444 6.282769 5.516593 4.192432 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613238 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539772 1.475097 0.000000 26 C 6.097836 4.721792 3.023003 2.507170 1.401101 27 C 7.282918 5.973918 4.406152 3.778418 2.421960 28 C 7.449926 6.306076 5.207902 4.267766 2.792788 29 C 6.488548 5.517931 4.953502 3.764531 2.421821 30 C 5.127013 4.131791 3.772273 2.485395 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309957 7.333516 9.053357 9.471152 10.902304 33 H 5.002874 6.454090 8.788192 8.598614 9.772765 34 H 2.964928 3.067706 4.270527 4.687961 6.036496 35 H 4.858421 5.260346 6.671361 6.278299 6.992155 36 H 1.085505 2.130843 4.485786 3.910165 4.942614 37 H 4.931545 3.482847 1.080084 2.212078 2.944512 38 H 6.292682 4.840138 2.723322 2.734307 2.161993 39 H 8.227886 6.868868 5.068894 4.654641 3.406431 40 H 6.951305 6.156315 5.896640 4.634809 3.406415 41 H 4.470484 3.733079 4.038145 2.675450 2.146507 42 H 2.751664 4.144006 6.479126 6.199321 7.343166 43 H 3.081668 4.108582 6.086782 6.124503 7.397238 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438209 2.456060 3.723433 32 H 11.922996 13.244598 13.629692 12.757657 11.381138 33 H 11.050475 12.173441 12.159536 11.018964 9.769898 34 H 6.968452 8.247966 8.695366 7.980189 6.649303 35 H 8.122321 8.979077 8.848355 7.832921 6.838858 36 H 6.261096 7.325500 7.309327 6.224389 4.934141 37 H 2.912934 4.246640 5.282454 5.310184 4.312039 38 H 1.084622 2.133600 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601345 9.716025 9.741287 8.657788 7.390763 43 H 8.486307 9.700899 9.954418 9.052095 7.739562 31 32 33 34 35 31 C 0.000000 32 H 15.043788 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092824 5.545516 6.112527 0.000000 35 H 9.976153 7.940870 7.014227 4.185934 0.000000 36 H 8.628596 6.877391 4.862712 3.975742 5.102247 37 H 6.624859 9.745701 9.765941 4.961058 7.463606 38 H 4.587229 11.773284 11.260035 6.861151 8.498310 39 H 2.673162 14.057180 13.151583 9.032977 9.902322 40 H 2.673733 13.235310 11.204455 8.595429 7.992725 41 H 4.601418 10.754029 8.888992 6.245336 6.144521 42 H 11.049383 5.193823 2.567972 4.796055 6.230230 43 H 11.315268 4.804200 3.524024 4.760382 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559222 0.000000 38 H 6.609974 2.252524 0.000000 39 H 8.324481 4.699822 2.461206 0.000000 40 H 6.547647 6.332060 4.958371 4.300149 0.000000 41 H 4.132021 4.784556 4.295095 4.957959 2.484111 42 H 2.488568 7.486902 8.828624 10.682489 8.926525 43 H 3.233034 6.967317 8.513278 10.567549 9.494154 41 42 43 41 H 0.000000 42 H 6.576357 0.000000 43 H 7.116946 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266076 0.0637128 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3984597682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000050 0.000044 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3268 1303. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3202 1150. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000000266 -0.000000614 2 9 -0.000000022 0.000000433 0.000000562 3 9 -0.000000447 0.000001486 0.000000232 4 8 0.000000422 0.000001275 -0.000000718 5 1 0.000000307 0.000001321 -0.000000666 6 7 -0.000000357 0.000002885 -0.000000151 7 7 -0.000000010 0.000001872 -0.000000809 8 7 0.000000086 0.000002140 -0.000000220 9 7 0.000000218 -0.000000404 0.000000014 10 7 0.000000284 -0.000003301 0.000001093 11 6 -0.000000081 0.000002747 -0.000000727 12 6 -0.000000760 0.000002317 -0.000000958 13 6 -0.000000039 0.000001685 -0.000000685 14 6 -0.000000595 -0.000000619 0.000000111 15 6 0.000000209 0.000001910 0.000000685 16 6 -0.000000043 0.000000422 -0.000000012 17 6 -0.000000871 -0.000000362 0.000000320 18 6 -0.000000671 0.000001321 0.000000819 19 6 -0.000000869 0.000000429 0.000001096 20 6 -0.000001428 0.000000559 0.000000652 21 6 0.000000099 0.000000656 -0.000001108 22 6 0.000000006 -0.000000129 -0.000000119 23 6 0.000000591 -0.000001120 -0.000000622 24 6 0.000000416 -0.000001037 -0.000000093 25 6 0.000000395 -0.000001705 -0.000000137 26 6 0.000000630 -0.000002112 -0.000000001 27 6 0.000000590 -0.000002744 -0.000000017 28 6 0.000000330 -0.000002188 0.000000792 29 6 0.000000213 -0.000002065 0.000000407 30 6 0.000000129 -0.000001207 0.000000645 31 6 0.000000510 -0.000003421 0.000000060 32 1 -0.000000161 0.000002560 -0.000000680 33 1 -0.000000654 0.000002266 0.000000155 34 1 0.000000014 0.000000412 -0.000000227 35 1 -0.000001058 -0.000000133 0.000001071 36 1 -0.000000207 0.000000267 0.000000360 37 1 0.000001003 -0.000001151 -0.000000711 38 1 0.000000964 -0.000001905 -0.000000506 39 1 0.000000938 -0.000002791 -0.000000153 40 1 -0.000000146 -0.000002115 0.000001000 41 1 -0.000000110 -0.000001274 0.000000629 42 1 -0.000000440 0.000001479 -0.000000077 43 1 -0.000000002 0.000001605 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000858 RMS 0.000000145 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= 1.32D-11 DEPred=-5.12D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.19305306D-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: 0.45432 0.54568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23988 -0.00000 -0.00000 0.00000 -0.00000 3.23988 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 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-0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.307919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320576 7.275788 2 9 0 -1.119135 7.952098 3.828802 3 9 0 3.884902 9.618812 3.853101 4 8 0 3.103368 5.632181 4.900488 5 1 0 3.261676 5.388480 3.966735 6 7 0 5.284384 7.423980 0.958192 7 7 0 4.383048 6.024215 2.473696 8 7 0 4.961319 7.076795 3.091390 9 7 0 2.044161 7.546152 8.476812 10 7 0 -0.357467 9.391270 15.466268 11 6 0 4.599583 6.279330 1.195765 12 6 0 5.489954 7.900207 2.173462 13 6 0 4.931849 7.178702 4.542060 14 6 0 3.527090 6.935581 5.058857 15 6 0 2.413311 8.014042 4.917165 16 6 0 1.054587 7.524874 4.576903 17 6 0 0.110774 8.382488 4.145535 18 6 0 0.345783 9.813738 4.261806 19 6 0 1.634935 10.188182 4.203261 20 6 0 2.660107 9.353693 4.354621 21 6 0 3.056724 7.588210 6.290880 22 6 0 2.273422 6.928328 7.355952 23 6 0 0.972422 5.537702 8.855436 24 6 0 1.307093 6.770666 9.344716 25 6 0 0.949167 7.317498 10.667128 26 6 0 0.335847 6.520291 11.642518 27 6 0 -0.003903 7.049114 12.877448 28 6 0 0.273104 8.393232 13.154175 29 6 0 0.890629 9.198566 12.191390 30 6 0 1.224767 8.659454 10.958065 31 6 0 -0.076191 8.946300 14.435015 32 1 0 4.250893 5.616909 0.416914 33 1 0 5.997931 8.817100 2.434980 34 1 0 0.823167 6.473159 4.691302 35 1 0 -0.477123 10.450485 4.581002 36 1 0 3.682852 8.380585 6.688908 37 1 0 0.394878 4.755526 9.325780 38 1 0 0.127626 5.474588 11.443638 39 1 0 -0.477672 6.429051 13.629992 40 1 0 1.103428 10.238339 12.413139 41 1 0 1.702841 9.273262 10.204036 42 1 0 5.311377 8.158815 4.820308 43 1 0 5.575014 6.403426 4.967568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119941 0.000000 3 F 5.949713 5.274364 0.000000 4 O 2.826981 4.935591 4.195360 0.000000 5 H 3.702349 5.077664 4.277503 0.977930 0.000000 6 N 7.608730 7.037355 3.893114 4.848616 4.157636 7 N 5.593458 5.985571 3.882272 2.771389 1.972511 8 N 5.645822 6.187233 2.863691 2.968455 2.550573 9 N 2.567242 5.636952 5.391006 4.192290 5.145745 10 N 9.353924 11.750829 12.365886 11.736433 12.702748 11 C 6.846059 6.514198 4.327163 4.047522 3.203417 12 C 6.913805 6.813436 2.889806 4.275092 3.806550 13 C 4.691547 6.141765 2.743155 2.421474 2.515029 14 C 3.350695 4.912611 2.963377 1.379664 1.912250 15 C 3.670874 3.696829 2.423447 2.479863 2.918325 16 C 3.527478 2.338213 3.594322 2.807935 3.131729 17 C 4.625903 1.340982 3.982217 4.133977 4.350200 18 C 5.554447 2.408149 3.567968 5.049516 5.307769 19 C 5.756307 3.567240 2.347157 4.837311 5.073399 20 C 5.090956 4.064926 1.349790 3.787361 4.029300 21 C 2.868282 4.861280 3.279022 2.400294 3.206629 22 C 1.743978 4.999834 4.701652 2.897950 3.851568 23 C 1.714468 5.955750 7.082468 4.493492 5.400218 24 C 2.543713 6.140657 6.701855 4.926856 5.886724 25 C 3.989448 7.172398 7.768240 6.382398 7.346025 26 C 4.702340 8.075964 9.103386 7.341858 8.292112 27 C 6.078396 9.161720 10.157017 8.677254 9.634445 28 C 6.764900 9.439042 10.052716 9.151893 10.117765 29 C 6.301482 8.690553 8.869573 8.412643 9.369289 30 C 4.984971 7.537946 7.647039 7.027643 7.982918 31 C 8.198678 10.703641 11.318985 10.583014 11.549214 32 H 7.358402 6.777263 5.287396 4.628119 3.692148 33 H 7.414790 7.303670 2.668090 4.959933 4.646375 34 H 2.935190 2.589151 4.468997 2.439328 2.765476 35 H 6.156507 2.686991 4.499865 6.011493 6.322962 36 H 3.746470 5.605612 3.100940 3.329860 4.066978 37 H 2.445413 6.536595 8.110613 5.261906 6.110527 38 H 4.423786 8.104208 9.429102 7.189763 8.107637 39 H 6.777289 9.939541 11.171134 9.469060 10.413648 40 H 7.129223 9.157375 9.021899 9.036392 9.976017 41 H 4.920207 7.095959 6.724222 6.583811 7.511686 42 H 5.276449 6.509785 2.258741 3.356428 3.550298 43 H 4.720327 6.964683 3.799635 2.590049 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619977 6.142709 0.000000 10 N 15.690284 14.234342 13.666890 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819761 15.424130 12 C 1.321338 2.198802 1.341661 7.192431 14.598435 13 C 3.609509 2.431492 1.454543 4.894490 12.337368 14 C 4.487992 2.871639 2.438828 3.775486 11.376924 15 C 4.925921 3.716156 3.271732 3.609194 10.993523 16 C 5.567444 4.213563 4.203579 4.023556 11.138026 17 C 6.151759 5.158374 5.132625 4.816368 11.375232 18 C 6.404264 5.818706 5.492167 5.078652 11.234456 19 C 5.611575 5.280355 4.688477 5.040935 11.465604 20 C 4.705991 4.194261 3.474995 4.543023 11.514160 21 C 5.781609 4.333141 3.758425 2.409430 9.954672 22 C 7.088223 5.394847 5.043146 1.300228 8.874959 23 C 9.193341 7.252288 7.176652 2.307781 7.766705 24 C 9.304808 7.565025 7.249218 1.377644 6.863799 25 C 10.633385 8.977553 8.575961 2.459426 5.388838 26 C 11.809297 10.034602 9.737888 3.740644 4.831591 27 C 13.045121 11.337276 10.973656 4.879263 3.508944 28 C 13.220983 11.686596 11.179088 5.072663 2.596050 29 C 12.191759 10.803105 10.192273 4.226014 3.509945 30 C 10.862981 9.428878 8.851621 2.840328 4.833520 31 C 14.583483 13.095669 12.551867 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576340 16.185360 33 H 2.151938 3.226384 2.129343 7.331531 14.509833 34 H 5.894288 4.218066 4.477544 4.119736 11.225381 35 H 7.448453 6.903178 6.570950 5.474427 10.937334 36 H 6.026699 4.879628 4.034412 2.564798 9.715335 37 H 10.052087 8.029081 8.068971 3.350892 7.730572 38 H 11.846386 9.943368 9.782213 4.094696 5.635359 39 H 13.955849 12.175938 11.877051 5.844897 3.487277 40 H 12.514665 11.283053 10.572307 4.860815 3.489031 41 H 10.086274 8.803293 8.126000 2.466315 5.652423 42 H 3.931495 3.305283 2.069411 4.941667 12.123993 43 H 4.147421 2.789980 2.085688 5.107597 12.423537 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062559 3.620614 1.516421 0.000000 15 C 4.651648 4.123905 2.679837 1.556810 0.000000 16 C 5.054747 5.058645 3.892841 2.587048 1.483643 17 C 5.768346 5.749543 4.984887 3.820853 2.456185 18 C 6.323564 5.872417 5.296599 4.363461 2.818346 19 C 5.754415 4.920984 4.476762 3.858978 2.417108 20 C 4.815770 3.857215 3.150640 2.663621 1.473780 21 C 5.482132 4.792815 2.596567 1.471410 1.575565 22 C 6.616655 6.176474 3.879163 2.616941 2.673205 23 C 8.507459 8.404660 6.080720 4.784810 4.870154 24 C 8.802687 8.378488 6.030825 4.829510 4.730001 25 C 10.203433 9.648868 7.307357 6.184193 5.974192 26 C 11.285927 10.868855 8.483704 7.328102 7.195660 27 C 12.579601 12.061598 9.687989 8.579695 8.374970 28 C 12.891492 12.166949 9.866484 8.845753 8.518956 29 C 11.965870 11.099477 8.883893 7.933792 7.525689 30 C 10.599852 9.794770 7.556467 6.563009 6.190450 31 C 14.291722 13.506367 11.228331 10.243972 9.882115 32 H 1.080276 3.135951 4.463152 4.879593 5.419891 33 H 3.151397 1.080335 2.874138 4.065698 4.433469 34 H 5.149531 5.491347 4.171490 2.767694 2.225735 35 H 7.391299 6.921429 6.321634 5.349450 3.795243 36 H 5.952334 4.887292 2.759252 2.183887 2.210240 37 H 9.278937 9.327619 7.024234 5.724511 5.841908 38 H 11.210036 10.980635 8.579996 7.379450 7.366684 39 H 13.431714 13.001113 10.602613 9.474125 9.315758 40 H 12.398642 11.382419 9.272113 8.418302 7.927983 41 H 9.924902 8.984298 6.846287 5.938476 5.481004 42 H 4.144445 2.665438 1.087237 2.176439 2.903295 43 H 3.897867 3.170902 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052076 3.624844 2.650158 22 C 3.092660 4.135022 4.649206 4.579713 3.878132 23 C 4.718204 5.569418 6.307027 6.611250 6.137378 24 C 4.833697 5.573206 6.001697 6.182350 5.779595 25 C 6.094667 6.660952 6.900973 7.105820 6.849902 26 C 7.172775 7.728078 8.082190 8.395451 8.157438 27 C 8.381277 8.833875 9.055093 9.369155 9.222073 28 C 8.656464 9.010109 9.005406 9.230129 9.168011 29 C 7.797983 8.124650 7.972050 8.083534 8.035550 30 C 6.483477 6.908564 6.851632 6.937768 6.793206 31 C 10.024046 10.306611 10.218840 10.447919 10.453117 32 H 5.582312 6.220260 6.902642 6.486618 5.656827 33 H 5.540247 6.146015 6.023069 4.903307 3.887676 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368155 3.693212 2.727975 37 H 5.536817 6.330127 7.157636 7.569128 7.140507 38 H 7.225994 7.856111 8.393719 8.770006 8.468476 39 H 9.247004 9.701398 9.994853 10.366168 10.219183 40 H 8.292881 8.531285 8.197471 8.227217 8.255033 41 H 5.928046 6.327210 6.119135 6.070501 5.927772 42 H 4.310613 5.248964 5.263821 4.244444 2.945137 43 H 4.673813 5.869442 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449928 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127012 4.131790 3.772276 2.485396 1.400516 31 C 8.830997 7.726967 6.621921 5.705962 4.230996 32 H 6.309956 7.333517 9.053358 9.471154 10.902306 33 H 5.002883 6.454099 8.788199 8.598622 9.772773 34 H 2.964922 3.067700 4.270523 4.687958 6.036496 35 H 4.858434 5.260365 6.671387 6.278332 6.992198 36 H 1.085505 2.130842 4.485784 3.910164 4.942613 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292689 4.840142 2.723317 2.734307 2.161993 39 H 8.227890 6.868870 5.068892 4.654641 3.406431 40 H 6.951303 6.156313 5.896644 4.634809 3.406415 41 H 4.470480 3.733076 4.038149 2.675450 2.146507 42 H 2.751659 4.144002 6.479122 6.199315 7.343159 43 H 3.081664 4.108578 6.086777 6.124495 7.397227 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922998 13.244600 13.629695 12.757661 11.381142 33 H 11.050488 12.173452 12.159542 11.018965 9.769899 34 H 6.968436 8.247955 8.695370 7.980207 6.649322 35 H 8.122336 8.979102 8.848413 7.833010 6.838944 36 H 6.261101 7.325504 7.309324 6.224380 4.934131 37 H 2.912929 4.246637 5.282456 5.310188 4.312044 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601349 9.716025 9.741277 8.657767 7.390743 43 H 8.486312 9.700899 9.954401 9.052065 7.739533 31 32 33 34 35 31 C 0.000000 32 H 15.043791 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092830 5.545527 6.112547 0.000000 35 H 9.976216 7.940858 7.014249 4.185934 0.000000 36 H 8.628593 6.877389 4.862719 3.975739 5.102269 37 H 6.624860 9.745703 9.765947 4.961056 7.463636 38 H 4.587228 11.773285 11.260053 6.861119 8.498296 39 H 2.673161 14.057181 13.151598 9.032957 9.902330 40 H 2.673733 13.235315 11.204452 8.595458 7.992841 41 H 4.601418 10.754034 8.888988 6.245369 6.144640 42 H 11.049371 5.193822 2.567973 4.796051 6.230229 43 H 11.315250 4.804203 3.524016 4.760382 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609985 2.252509 0.000000 39 H 8.324488 4.699817 2.461205 0.000000 40 H 6.547634 6.332067 4.958371 4.300149 0.000000 41 H 4.132002 4.784563 4.295095 4.957959 2.484111 42 H 2.488562 7.486896 8.828638 10.682495 8.926496 43 H 3.233024 6.967310 8.513299 10.567557 9.494112 41 42 43 41 H 0.000000 42 H 6.576325 0.000000 43 H 7.116901 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266068 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3975065600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000026 -0.000023 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2866 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2783 1347. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000570 -0.000000294 -0.000000676 2 9 -0.000000331 0.000000213 0.000000453 3 9 -0.000000759 0.000001467 0.000000487 4 8 0.000000350 0.000001034 -0.000000771 5 1 0.000000287 0.000001228 -0.000000787 6 7 -0.000000489 0.000002819 -0.000000445 7 7 0.000000127 0.000002112 -0.000000753 8 7 -0.000000217 0.000001961 -0.000000445 9 7 0.000000158 -0.000000575 0.000000034 10 7 0.000000329 -0.000003424 0.000000831 11 6 -0.000000292 0.000002354 -0.000000571 12 6 -0.000000574 0.000002347 -0.000000098 13 6 -0.000000157 0.000001489 -0.000000490 14 6 -0.000000105 0.000000733 -0.000000338 15 6 -0.000000136 0.000000848 0.000000165 16 6 -0.000000208 0.000000547 0.000000048 17 6 -0.000000472 0.000000283 0.000000429 18 6 -0.000000819 0.000000483 0.000000923 19 6 -0.000000878 0.000000806 0.000000950 20 6 -0.000000813 0.000000806 0.000000512 21 6 -0.000000058 0.000000450 -0.000000293 22 6 0.000000222 -0.000000124 -0.000000141 23 6 0.000000704 -0.000000907 -0.000000598 24 6 0.000000431 -0.000000993 -0.000000132 25 6 0.000000427 -0.000001537 -0.000000004 26 6 0.000000772 -0.000001979 -0.000000238 27 6 0.000000675 -0.000002576 0.000000056 28 6 0.000000391 -0.000002568 0.000000380 29 6 0.000000129 -0.000001985 0.000000541 30 6 0.000000062 -0.000001638 0.000000423 31 6 0.000000340 -0.000002995 0.000000788 32 1 -0.000000109 0.000002633 -0.000000849 33 1 -0.000000723 0.000002440 0.000000058 34 1 0.000000059 0.000000377 -0.000000242 35 1 -0.000000944 0.000000046 0.000001184 36 1 -0.000000225 0.000000455 0.000000191 37 1 0.000000927 -0.000001220 -0.000000756 38 1 0.000000984 -0.000002007 -0.000000485 39 1 0.000000946 -0.000002852 -0.000000109 40 1 -0.000000188 -0.000002050 0.000000984 41 1 -0.000000140 -0.000001188 0.000000587 42 1 -0.000000371 0.000001463 -0.000000095 43 1 0.000000116 0.000001517 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000042 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= -4.32D-11 DEPred=-5.31D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.02441847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62321 0.37679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23988 0.00000 0.00000 -0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 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-0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.022428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602467 5.320580 7.275783 2 9 0 -1.119137 7.952111 3.828804 3 9 0 3.884903 9.618812 3.853097 4 8 0 3.103365 5.632182 4.900487 5 1 0 3.261677 5.388479 3.966734 6 7 0 5.284388 7.423971 0.958193 7 7 0 4.383058 6.024205 2.473699 8 7 0 4.961321 7.076791 3.091392 9 7 0 2.044159 7.546152 8.476811 10 7 0 -0.357462 9.391265 15.466271 11 6 0 4.599593 6.279318 1.195768 12 6 0 5.489953 7.900204 2.173462 13 6 0 4.931848 7.178701 4.542061 14 6 0 3.527088 6.935582 5.058856 15 6 0 2.413311 8.014044 4.917162 16 6 0 1.054586 7.524879 4.576899 17 6 0 0.110774 8.382497 4.145537 18 6 0 0.345786 9.813746 4.261813 19 6 0 1.634939 10.188188 4.203267 20 6 0 2.660109 9.353696 4.354620 21 6 0 3.056722 7.588210 6.290878 22 6 0 2.273418 6.928330 7.355950 23 6 0 0.972412 5.537706 8.855431 24 6 0 1.307089 6.770668 9.344713 25 6 0 0.949166 7.317498 10.667127 26 6 0 0.335863 6.520285 11.642523 27 6 0 -0.003886 7.049107 12.877454 28 6 0 0.273106 8.393229 13.154176 29 6 0 0.890615 9.198569 12.191384 30 6 0 1.224752 8.659458 10.958059 31 6 0 -0.076187 8.946296 14.435017 32 1 0 4.250909 5.616892 0.416918 33 1 0 5.997924 8.817100 2.434978 34 1 0 0.823164 6.473164 4.691295 35 1 0 -0.477118 10.450494 4.581014 36 1 0 3.682850 8.380585 6.688907 37 1 0 0.394863 4.755532 9.325774 38 1 0 0.127655 5.474579 11.443647 39 1 0 -0.477642 6.429040 13.630003 40 1 0 1.103402 10.238345 12.413130 41 1 0 1.702813 9.273270 10.204025 42 1 0 5.311375 8.158814 4.820307 43 1 0 5.575012 6.403426 4.967572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119936 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826981 4.935594 4.195360 0.000000 5 H 3.702349 5.077673 4.277504 0.977930 0.000000 6 N 7.608728 7.037362 3.893116 4.848614 4.157633 7 N 5.593459 5.985589 3.882279 2.771389 1.972511 8 N 5.645822 6.187239 2.863694 2.968455 2.550571 9 N 2.567242 5.636950 5.391010 4.192290 5.145745 10 N 9.353924 11.750828 12.365891 11.736432 12.702748 11 C 6.846059 6.514214 4.327169 4.047521 3.203415 12 C 6.913803 6.813436 2.889805 4.275089 3.806547 13 C 4.691548 6.141768 2.743156 2.421475 2.515028 14 C 3.350696 4.912613 2.963378 1.379664 1.912250 15 C 3.670873 3.696829 2.423447 2.479863 2.918327 16 C 3.527475 2.338213 3.594321 2.807936 3.131734 17 C 4.625897 1.340982 3.982216 4.133979 4.350208 18 C 5.554439 2.408149 3.567968 5.049517 5.307776 19 C 5.756302 3.567239 2.347157 4.837311 5.073404 20 C 5.090954 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279025 2.400294 3.206629 22 C 1.743978 4.999831 4.701654 2.897949 3.851568 23 C 1.714468 5.955746 7.082470 4.493492 5.400218 24 C 2.543713 6.140654 6.701858 4.926855 5.886724 25 C 3.989448 7.172396 7.768243 6.382398 7.346025 26 C 4.702340 8.075974 9.103390 7.341856 8.292111 27 C 6.078396 9.161729 10.157021 8.677251 9.634444 28 C 6.764900 9.439040 10.052721 9.151892 10.117764 29 C 6.301482 8.690542 8.869577 8.412643 9.369290 30 C 4.984970 7.537933 7.647042 7.027643 7.982919 31 C 8.198678 10.703640 11.318990 10.583013 11.549214 32 H 7.358401 6.777285 5.287405 4.628118 3.692147 33 H 7.414788 7.303664 2.668082 4.959930 4.646371 34 H 2.935190 2.589152 4.468996 2.439329 2.765479 35 H 6.156498 2.686992 4.499865 6.011493 6.322968 36 H 3.746471 5.605610 3.100944 3.329860 4.066978 37 H 2.445414 6.536588 8.110614 5.261906 6.110527 38 H 4.423786 8.104227 9.429105 7.189759 8.107634 39 H 6.777289 9.939556 11.171138 9.469057 10.413647 40 H 7.129222 9.157357 9.021903 9.036393 9.976019 41 H 4.920206 7.095936 6.724225 6.583813 7.511688 42 H 5.276451 6.509784 2.258742 3.356428 3.550297 43 H 4.720329 6.964686 3.799636 2.590050 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619979 6.142709 0.000000 10 N 15.690285 14.234344 13.666890 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819763 15.424132 12 C 1.321338 2.198802 1.341661 7.192430 14.598434 13 C 3.609509 2.431492 1.454543 4.894489 12.337366 14 C 4.487991 2.871642 2.438828 3.775485 11.376924 15 C 4.925922 3.716164 3.271733 3.609196 10.993526 16 C 5.567445 4.213573 4.203582 4.023558 11.138029 17 C 6.151765 5.158391 5.132631 4.816367 11.375231 18 C 6.404274 5.818723 5.492174 5.078647 11.234452 19 C 5.611584 5.280370 4.688484 5.040932 11.465601 20 C 4.705996 4.194273 3.474999 4.543023 11.514162 21 C 5.781609 4.333144 3.758426 2.409430 9.954672 22 C 7.088222 5.394849 5.043146 1.300228 8.874959 23 C 9.193340 7.252289 7.176652 2.307781 7.766704 24 C 9.304807 7.565027 7.249218 1.377644 6.863799 25 C 10.633385 8.977554 8.575960 2.459426 5.388838 26 C 11.809295 10.034601 9.737885 3.740643 4.831591 27 C 13.045120 11.337276 10.973653 4.879263 3.508945 28 C 13.220983 11.686597 11.179087 5.072663 2.596051 29 C 12.191761 10.803109 10.192275 4.226015 3.509945 30 C 10.862983 9.428882 8.851624 2.840329 4.833520 31 C 14.583485 13.095671 12.551867 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576343 16.185364 33 H 2.151938 3.226384 2.129343 7.331528 14.509831 34 H 5.894286 4.218073 4.477544 4.119741 11.225387 35 H 7.448464 6.903196 6.570956 5.474420 10.937327 36 H 6.026701 4.879631 4.034413 2.564797 9.715334 37 H 10.052086 8.029082 8.068971 3.350892 7.730571 38 H 11.846383 9.943365 9.782208 4.094694 5.635359 39 H 13.955847 12.175936 11.877047 5.844896 3.487277 40 H 12.514669 11.283058 10.572312 4.860816 3.489031 41 H 10.086278 8.803299 8.126005 2.466318 5.652423 42 H 3.931495 3.305284 2.069411 4.941667 12.123993 43 H 4.147421 2.789977 2.085687 5.107593 12.423531 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062560 3.620612 1.516421 0.000000 15 C 4.651653 4.123903 2.679837 1.556810 0.000000 16 C 5.054755 5.058642 3.892841 2.587049 1.483643 17 C 5.768361 5.749544 4.984889 3.820853 2.456185 18 C 6.323582 5.872419 5.296599 4.363461 2.818345 19 C 5.754431 4.920987 4.476762 3.858977 2.417108 20 C 4.815780 3.857215 3.150640 2.663620 1.473780 21 C 5.482134 4.792814 2.596567 1.471410 1.575566 22 C 6.616657 6.176472 3.879163 2.616941 2.673206 23 C 8.507459 8.404658 6.080720 4.784810 4.870154 24 C 8.802688 8.378487 6.030824 4.829510 4.730002 25 C 10.203434 9.648867 7.307356 6.184193 5.974194 26 C 11.285927 10.868851 8.483699 7.328101 7.195664 27 C 12.579602 12.061595 9.687984 8.579694 8.374974 28 C 12.891494 12.166948 9.866482 8.845752 8.518958 29 C 11.965873 11.099479 8.883894 7.933793 7.525690 30 C 10.599856 9.794771 7.556470 6.563010 6.190450 31 C 14.291724 13.506367 11.228329 10.243972 9.882118 32 H 1.080276 3.135951 4.463152 4.879595 5.419898 33 H 3.151397 1.080335 2.874138 4.065695 4.433462 34 H 5.149534 5.491342 4.171491 2.767695 2.225735 35 H 7.391318 6.921432 6.321634 5.349449 3.795242 36 H 5.952337 4.887293 2.759252 2.183887 2.210240 37 H 9.278936 9.327618 7.024235 5.724512 5.841908 38 H 11.210034 10.980629 8.579988 7.379447 7.366689 39 H 13.431714 13.001109 10.602606 9.474123 9.315763 40 H 12.398647 11.382422 9.272117 8.418304 7.927983 41 H 9.924907 8.984302 6.846293 5.938479 5.481001 42 H 4.144445 2.665438 1.087237 2.176438 2.903294 43 H 3.897865 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650157 22 C 3.092660 4.135019 4.649201 4.579709 3.878132 23 C 4.718204 5.569414 6.307020 6.611245 6.137377 24 C 4.833699 5.573204 6.001692 6.182346 5.779595 25 C 6.094669 6.660951 6.900968 7.105817 6.849903 26 C 7.172783 7.728085 8.082194 8.395453 8.157442 27 C 8.381285 8.833882 9.055096 9.369157 9.222077 28 C 8.656467 9.010108 9.005402 9.230127 9.168013 29 C 7.797981 8.124641 7.972037 8.083526 8.035549 30 C 6.483473 6.908554 6.851618 6.937758 6.793204 31 C 10.024049 10.306611 10.218836 10.447916 10.453118 32 H 5.582324 6.220280 6.902665 6.486638 5.656840 33 H 5.540239 6.146009 6.023063 4.903301 3.887669 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478589 4.385028 4.368150 3.693207 2.727974 37 H 5.536815 6.330122 7.157628 7.569122 7.140505 38 H 7.226006 7.856124 8.393729 8.770012 8.468481 39 H 9.247014 9.701409 9.994861 10.366173 10.219189 40 H 8.292876 8.531271 8.197452 8.227205 8.255030 41 H 5.928036 6.327191 6.119111 6.070484 5.927767 42 H 4.310613 5.248963 5.263819 4.244441 2.945135 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097839 4.721793 3.023002 2.507170 1.401102 27 C 7.282921 5.973919 4.406151 3.778418 2.421960 28 C 7.449928 6.306076 5.207902 4.267766 2.792788 29 C 6.488547 5.517931 4.953504 3.764531 2.421821 30 C 5.127013 4.131791 3.772275 2.485396 1.400516 31 C 8.830997 7.726967 6.621920 5.705962 4.230996 32 H 6.309959 7.333519 9.053359 9.471156 10.902309 33 H 5.002880 6.454096 8.788197 8.598619 9.772770 34 H 2.964924 3.067702 4.270526 4.687963 6.036501 35 H 4.858428 5.260357 6.671377 6.278324 6.992190 36 H 1.085505 2.130842 4.485784 3.910163 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292686 4.840141 2.723318 2.734307 2.161993 39 H 8.227889 6.868869 5.068893 4.654641 3.406431 40 H 6.951305 6.156314 5.896642 4.634809 3.406415 41 H 4.470482 3.733078 4.038147 2.675450 2.146507 42 H 2.751660 4.144003 6.479123 6.199315 7.343159 43 H 3.081662 4.108576 6.086776 6.124492 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415507 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922999 13.244602 13.629699 12.757666 11.381146 33 H 11.050483 12.173448 12.159540 11.018965 9.769899 34 H 6.968447 8.247965 8.695376 7.980208 6.649322 35 H 8.122339 8.979104 8.848406 7.832991 6.838924 36 H 6.261098 7.325501 7.309323 6.224382 4.934134 37 H 2.912931 4.246637 5.282455 5.310186 4.312042 38 H 1.084622 2.133599 3.386086 3.874187 3.403361 39 H 2.149464 1.084093 2.155939 3.407645 3.874557 40 H 3.873876 3.407774 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601344 9.716021 9.741276 8.657770 7.390746 43 H 8.486301 9.700889 9.954396 9.052064 7.739534 31 32 33 34 35 31 C 0.000000 32 H 15.043795 0.000000 33 H 13.450370 4.167248 0.000000 34 H 10.092836 5.545532 6.112539 0.000000 35 H 9.976209 7.940883 7.014243 4.185934 0.000000 36 H 8.628592 6.877393 4.862718 3.975741 5.102262 37 H 6.624859 9.745703 9.765945 4.961058 7.463624 38 H 4.587228 11.773285 11.260045 6.861135 8.498306 39 H 2.673161 14.057183 13.151592 9.032970 9.902338 40 H 2.673733 13.235321 11.204454 8.595456 7.992815 41 H 4.601418 10.754039 8.888991 6.245364 6.144608 42 H 11.049371 5.193823 2.567973 4.796051 6.230226 43 H 11.315244 4.804200 3.524019 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609980 2.252514 0.000000 39 H 8.324484 4.699818 2.461206 0.000000 40 H 6.547637 6.332064 4.958371 4.300149 0.000000 41 H 4.132008 4.784561 4.295095 4.957959 2.484111 42 H 2.488562 7.486898 8.828630 10.682489 8.926502 43 H 3.233022 6.967310 8.513284 10.567544 9.494116 41 42 43 41 H 0.000000 42 H 6.576333 0.000000 43 H 7.116908 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266066 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973607272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 856 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2237 2146. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000597 -0.000000295 -0.000000619 2 9 -0.000000339 0.000000212 0.000000438 3 9 -0.000000688 0.000001483 0.000000432 4 8 0.000000367 0.000000963 -0.000000867 5 1 0.000000274 0.000001284 -0.000000689 6 7 -0.000000506 0.000002778 -0.000000192 7 7 -0.000000062 0.000001846 -0.000000833 8 7 -0.000000177 0.000002154 -0.000000307 9 7 0.000000214 -0.000000537 -0.000000071 10 7 0.000000346 -0.000003425 0.000000859 11 6 -0.000000184 0.000002547 -0.000000682 12 6 -0.000000462 0.000002316 -0.000000504 13 6 -0.000000116 0.000001545 -0.000000422 14 6 -0.000000225 0.000000439 -0.000000257 15 6 -0.000000150 0.000001030 0.000000306 16 6 -0.000000178 0.000000457 0.000000077 17 6 -0.000000560 0.000000129 0.000000457 18 6 -0.000000713 0.000000653 0.000000859 19 6 -0.000000813 0.000000728 0.000000911 20 6 -0.000000958 0.000000884 0.000000536 21 6 -0.000000065 0.000000549 -0.000000295 22 6 0.000000217 -0.000000084 -0.000000168 23 6 0.000000710 -0.000000982 -0.000000650 24 6 0.000000403 -0.000001018 -0.000000179 25 6 0.000000409 -0.000001531 0.000000038 26 6 0.000000706 -0.000002036 -0.000000216 27 6 0.000000661 -0.000002407 0.000000080 28 6 0.000000381 -0.000002488 0.000000487 29 6 0.000000085 -0.000002069 0.000000715 30 6 0.000000109 -0.000001579 0.000000450 31 6 0.000000377 -0.000003089 0.000000549 32 1 -0.000000123 0.000002639 -0.000000804 33 1 -0.000000738 0.000002409 0.000000101 34 1 0.000000059 0.000000400 -0.000000247 35 1 -0.000000991 0.000000059 0.000001179 36 1 -0.000000237 0.000000430 0.000000176 37 1 0.000000939 -0.000001215 -0.000000740 38 1 0.000000950 -0.000001983 -0.000000519 39 1 0.000000905 -0.000002842 -0.000000143 40 1 -0.000000137 -0.000002110 0.000000980 41 1 -0.000000079 -0.000001212 0.000000569 42 1 -0.000000362 0.000001517 -0.000000095 43 1 0.000000155 0.000001452 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000049 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= 9.09D-12 DEPred=-1.02D-11 R=-8.90D-01 Trust test=-8.90D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.11353585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49038 0.50962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23988 -0.00000 -0.00000 -0.00000 -0.00000 3.23988 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 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0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 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 0.000007 0.000004 NO Predicted change in Energy=-7.129156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602469 5.320579 7.275784 2 9 0 -1.119138 7.952104 3.828805 3 9 0 3.884899 9.618812 3.853095 4 8 0 3.103366 5.632182 4.900487 5 1 0 3.261679 5.388479 3.966734 6 7 0 5.284390 7.423974 0.958193 7 7 0 4.383059 6.024208 2.473698 8 7 0 4.961322 7.076793 3.091391 9 7 0 2.044159 7.546152 8.476811 10 7 0 -0.357460 9.391267 15.466271 11 6 0 4.599595 6.279321 1.195768 12 6 0 5.489954 7.900206 2.173463 13 6 0 4.931847 7.178703 4.542061 14 6 0 3.527088 6.935582 5.058856 15 6 0 2.413310 8.014043 4.917163 16 6 0 1.054585 7.524876 4.576900 17 6 0 0.110771 8.382492 4.145537 18 6 0 0.345782 9.813742 4.261812 19 6 0 1.634934 10.188185 4.203265 20 6 0 2.660106 9.353695 4.354619 21 6 0 3.056721 7.588211 6.290878 22 6 0 2.273419 6.928330 7.355950 23 6 0 0.972414 5.537705 8.855432 24 6 0 1.307090 6.770667 9.344714 25 6 0 0.949166 7.317498 10.667127 26 6 0 0.335852 6.520289 11.642519 27 6 0 -0.003896 7.049111 12.877451 28 6 0 0.273107 8.393230 13.154176 29 6 0 0.890626 9.198567 12.191388 30 6 0 1.224763 8.659455 10.958063 31 6 0 -0.076185 8.946297 14.435017 32 1 0 4.250911 5.616895 0.416918 33 1 0 5.997925 8.817102 2.434979 34 1 0 0.823164 6.473161 4.691297 35 1 0 -0.477124 10.450488 4.581011 36 1 0 3.682849 8.380585 6.688907 37 1 0 0.394867 4.755530 9.325775 38 1 0 0.127635 5.474585 11.443640 39 1 0 -0.477660 6.429047 13.629996 40 1 0 1.103422 10.238340 12.413137 41 1 0 1.702832 9.273265 10.204032 42 1 0 5.311373 8.158818 4.820307 43 1 0 5.575013 6.403429 4.967573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119935 0.000000 3 F 5.949714 5.274362 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702350 5.077672 4.277504 0.977930 0.000000 6 N 7.608730 7.037365 3.893116 4.848615 4.157634 7 N 5.593460 5.985588 3.882278 2.771389 1.972511 8 N 5.645823 6.187240 2.863693 2.968455 2.550572 9 N 2.567242 5.636951 5.391010 4.192290 5.145746 10 N 9.353924 11.750829 12.365891 11.736432 12.702749 11 C 6.846061 6.514215 4.327168 4.047521 3.203416 12 C 6.913805 6.813439 2.889805 4.275090 3.806548 13 C 4.691548 6.141768 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963378 1.379664 1.912250 15 C 3.670873 3.696830 2.423447 2.479863 2.918327 16 C 3.527474 2.338213 3.594321 2.807936 3.131734 17 C 4.625897 1.340982 3.982216 4.133979 4.350207 18 C 5.554440 2.408149 3.567968 5.049517 5.307775 19 C 5.756302 3.567239 2.347157 4.837311 5.073404 20 C 5.090955 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279025 2.400294 3.206629 22 C 1.743978 4.999831 4.701655 2.897950 3.851569 23 C 1.714468 5.955745 7.082470 4.493493 5.400219 24 C 2.543713 6.140654 6.701858 4.926856 5.886725 25 C 3.989448 7.172396 7.768243 6.382399 7.346026 26 C 4.702340 8.075966 9.103390 7.341858 8.292113 27 C 6.078396 9.161722 10.157021 8.677253 9.634446 28 C 6.764900 9.439041 10.052721 9.151893 10.117765 29 C 6.301482 8.690549 8.869578 8.412643 9.369290 30 C 4.984970 7.537940 7.647043 7.027643 7.982919 31 C 8.198678 10.703640 11.318990 10.583014 11.549214 32 H 7.358403 6.777286 5.287402 4.628119 3.692147 33 H 7.414789 7.303668 2.668084 4.959931 4.646372 34 H 2.935189 2.589151 4.468996 2.439329 2.765480 35 H 6.156498 2.686991 4.499865 6.011493 6.322968 36 H 3.746471 5.605610 3.100945 3.329860 4.066978 37 H 2.445414 6.536588 8.110614 5.261907 6.110528 38 H 4.423786 8.104213 9.429105 7.189762 8.107637 39 H 6.777290 9.939545 11.171138 9.469060 10.413649 40 H 7.129223 9.157369 9.021904 9.036392 9.976019 41 H 4.920206 7.095950 6.724226 6.583812 7.511688 42 H 5.276450 6.509783 2.258741 3.356428 3.550297 43 H 4.720330 6.964686 3.799636 2.590051 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619979 6.142709 0.000000 10 N 15.690285 14.234344 13.666890 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819763 15.424133 12 C 1.321338 2.198802 1.341661 7.192430 14.598434 13 C 3.609509 2.431492 1.454543 4.894489 12.337365 14 C 4.487992 2.871642 2.438828 3.775485 11.376924 15 C 4.925924 3.716164 3.271734 3.609195 10.993526 16 C 5.567448 4.213574 4.203583 4.023558 11.138029 17 C 6.151768 5.158390 5.132632 4.816367 11.375232 18 C 6.404275 5.818722 5.492174 5.078649 11.234454 19 C 5.611585 5.280369 4.688483 5.040933 11.465602 20 C 4.705996 4.194271 3.474999 4.543024 11.514162 21 C 5.781610 4.333144 3.758426 2.409430 9.954672 22 C 7.088223 5.394849 5.043146 1.300228 8.874959 23 C 9.193342 7.252290 7.176652 2.307781 7.766705 24 C 9.304808 7.565027 7.249218 1.377644 6.863799 25 C 10.633386 8.977555 8.575960 2.459426 5.388838 26 C 11.809297 10.034603 9.737887 3.740644 4.831591 27 C 13.045121 11.337277 10.973655 4.879263 3.508945 28 C 13.220984 11.686598 11.179087 5.072663 2.596051 29 C 12.191760 10.803108 10.192273 4.226014 3.509945 30 C 10.862983 9.428882 8.851622 2.840328 4.833520 31 C 14.583485 13.095671 12.551867 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576344 16.185364 33 H 2.151938 3.226384 2.129343 7.331529 14.509830 34 H 5.894289 4.218074 4.477546 4.119740 11.225386 35 H 7.448465 6.903195 6.570957 5.474422 10.937329 36 H 6.026701 4.879630 4.034412 2.564797 9.715333 37 H 10.052087 8.029083 8.068972 3.350892 7.730572 38 H 11.846385 9.943368 9.782211 4.094696 5.635359 39 H 13.955849 12.175938 11.877049 5.844897 3.487277 40 H 12.514667 11.283057 10.572309 4.860815 3.489031 41 H 10.086277 8.803297 8.126001 2.466316 5.652424 42 H 3.931495 3.305284 2.069411 4.941666 12.123990 43 H 4.147421 2.789977 2.085687 5.107592 12.423530 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062560 3.620613 1.516421 0.000000 15 C 4.651654 4.123905 2.679837 1.556810 0.000000 16 C 5.054756 5.058645 3.892841 2.587049 1.483643 17 C 5.768362 5.749546 4.984888 3.820853 2.456185 18 C 6.323581 5.872421 5.296599 4.363461 2.818346 19 C 5.754430 4.920988 4.476762 3.858978 2.417108 20 C 4.815780 3.857216 3.150640 2.663621 1.473780 21 C 5.482135 4.792815 2.596566 1.471410 1.575565 22 C 6.616657 6.176473 3.879163 2.616941 2.673206 23 C 8.507461 8.404659 6.080720 4.784810 4.870154 24 C 8.802689 8.378488 6.030824 4.829510 4.730002 25 C 10.203435 9.648867 7.307356 6.184193 5.974193 26 C 11.285928 10.868853 8.483701 7.328102 7.195662 27 C 12.579603 12.061596 9.687986 8.579695 8.374972 28 C 12.891494 12.166948 9.866482 8.845752 8.518958 29 C 11.965873 11.099477 8.883891 7.933792 7.525691 30 C 10.599856 9.794770 7.556466 6.563009 6.190451 31 C 14.291725 13.506366 11.228328 10.243972 9.882117 32 H 1.080276 3.135951 4.463152 4.879595 5.419899 33 H 3.151397 1.080335 2.874138 4.065696 4.433464 34 H 5.149536 5.491345 4.171491 2.767695 2.225735 35 H 7.391318 6.921434 6.321634 5.349450 3.795243 36 H 5.952337 4.887293 2.759251 2.183887 2.210240 37 H 9.278938 9.327619 7.024235 5.724512 5.841908 38 H 11.210036 10.980633 8.579993 7.379449 7.366686 39 H 13.431715 13.001111 10.602610 9.474125 9.315761 40 H 12.398646 11.382419 9.272112 8.418303 7.927984 41 H 9.924906 8.984299 6.846287 5.938477 5.481004 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897865 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092660 4.135020 4.649202 4.579710 3.878132 23 C 4.718203 5.569413 6.307021 6.611245 6.137377 24 C 4.833698 5.573204 6.001692 6.182346 5.779596 25 C 6.094668 6.660951 6.900969 7.105817 6.849903 26 C 7.172778 7.728080 8.082189 8.395450 8.157440 27 C 8.381281 8.833877 9.055092 9.369154 9.222075 28 C 8.656466 9.010108 9.005403 9.230127 9.168013 29 C 7.797984 8.124647 7.972044 8.083530 8.035551 30 C 6.483477 6.908560 6.851626 6.937763 6.793206 31 C 10.024048 10.306611 10.218837 10.447917 10.453118 32 H 5.582325 6.220280 6.902664 6.486637 5.656839 33 H 5.540243 6.146012 6.023066 4.903304 3.887671 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385029 4.368152 3.693209 2.727975 37 H 5.536815 6.330121 7.157628 7.569123 7.140505 38 H 7.225998 7.856114 8.393720 8.770006 8.468478 39 H 9.247009 9.701401 9.994854 10.366168 10.219186 40 H 8.292881 8.531280 8.197463 8.227212 8.255033 41 H 5.928044 6.327203 6.119125 6.070494 5.927771 42 H 4.310612 5.248962 5.263819 4.244440 2.945134 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282921 5.973920 4.406151 3.778418 2.421960 28 C 7.449928 6.306076 5.207903 4.267766 2.792788 29 C 6.488547 5.517930 4.953504 3.764531 2.421821 30 C 5.127012 4.131790 3.772275 2.485396 1.400516 31 C 8.830997 7.726967 6.621920 5.705962 4.230996 32 H 6.309959 7.333520 9.053361 9.471157 10.902310 33 H 5.002880 6.454097 8.788198 8.598620 9.772770 34 H 2.964923 3.067701 4.270524 4.687961 6.036500 35 H 4.858430 5.260359 6.671378 6.278325 6.992192 36 H 1.085505 2.130842 4.485784 3.910163 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292688 4.840142 2.723317 2.734307 2.161993 39 H 8.227890 6.868870 5.068893 4.654641 3.406431 40 H 6.951303 6.156314 5.896643 4.634809 3.406415 41 H 4.470481 3.733076 4.038148 2.675450 2.146507 42 H 2.751658 4.144002 6.479122 6.199314 7.343157 43 H 3.081662 4.108576 6.086777 6.124492 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923000 13.244603 13.629700 12.757666 11.381146 33 H 11.050485 12.173449 12.159539 11.018963 9.769897 34 H 6.968442 8.247961 8.695375 7.980211 6.649325 35 H 8.122333 8.979099 8.848408 7.833000 6.838934 36 H 6.261099 7.325502 7.309323 6.224380 4.934131 37 H 2.912930 4.246637 5.282455 5.310187 4.312043 38 H 1.084622 2.133599 3.386086 3.874187 3.403361 39 H 2.149464 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601346 9.716022 9.741275 8.657766 7.390742 43 H 8.486305 9.700892 9.954395 9.052060 7.739529 31 32 33 34 35 31 C 0.000000 32 H 15.043796 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092835 5.545535 6.112543 0.000000 35 H 9.976211 7.940882 7.014247 4.185934 0.000000 36 H 8.628591 6.877393 4.862718 3.975740 5.102264 37 H 6.624860 9.745705 9.765946 4.961056 7.463625 38 H 4.587228 11.773286 11.260049 6.861126 8.498296 39 H 2.673161 14.057184 13.151594 9.032964 9.902330 40 H 2.673733 13.235321 11.204451 8.595460 7.992830 41 H 4.601418 10.754039 8.888987 6.245370 6.144626 42 H 11.049369 5.193823 2.567973 4.796050 6.230225 43 H 11.315243 4.804201 3.524018 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609983 2.252511 0.000000 39 H 8.324486 4.699817 2.461206 0.000000 40 H 6.547634 6.332066 4.958371 4.300149 0.000000 41 H 4.132003 4.784562 4.295095 4.957959 2.484111 42 H 2.488561 7.486898 8.828634 10.682492 8.926496 43 H 3.233021 6.967311 8.513292 10.567550 9.494109 41 42 43 41 H 0.000000 42 H 6.576325 0.000000 43 H 7.116899 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972726566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000008 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2414 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3420 2676. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000609 -0.000000264 -0.000000657 2 9 -0.000000378 0.000000196 0.000000423 3 9 -0.000000710 0.000001453 0.000000447 4 8 0.000000332 0.000000889 -0.000000807 5 1 0.000000274 0.000001282 -0.000000725 6 7 -0.000000542 0.000002715 -0.000000122 7 7 -0.000000128 0.000001770 -0.000000806 8 7 -0.000000139 0.000002145 -0.000000298 9 7 0.000000210 -0.000000536 -0.000000085 10 7 0.000000355 -0.000003451 0.000000819 11 6 -0.000000119 0.000002613 -0.000000753 12 6 -0.000000498 0.000002391 -0.000000555 13 6 -0.000000096 0.000001522 -0.000000348 14 6 -0.000000157 0.000000625 -0.000000308 15 6 -0.000000237 0.000000897 0.000000229 16 6 -0.000000174 0.000000439 0.000000080 17 6 -0.000000526 0.000000233 0.000000450 18 6 -0.000000714 0.000000575 0.000000876 19 6 -0.000000853 0.000000686 0.000000899 20 6 -0.000000879 0.000001001 0.000000556 21 6 -0.000000064 0.000000500 -0.000000147 22 6 0.000000193 -0.000000077 -0.000000193 23 6 0.000000682 -0.000000982 -0.000000621 24 6 0.000000445 -0.000001026 -0.000000202 25 6 0.000000403 -0.000001531 0.000000073 26 6 0.000000745 -0.000002049 -0.000000193 27 6 0.000000716 -0.000002513 0.000000056 28 6 0.000000395 -0.000002526 0.000000418 29 6 0.000000061 -0.000002015 0.000000632 30 6 0.000000076 -0.000001552 0.000000416 31 6 0.000000334 -0.000002995 0.000000712 32 1 -0.000000112 0.000002642 -0.000000797 33 1 -0.000000754 0.000002406 0.000000089 34 1 0.000000071 0.000000402 -0.000000255 35 1 -0.000000975 0.000000086 0.000001199 36 1 -0.000000221 0.000000439 0.000000131 37 1 0.000000941 -0.000001223 -0.000000750 38 1 0.000000993 -0.000001995 -0.000000494 39 1 0.000000946 -0.000002869 -0.000000110 40 1 -0.000000181 -0.000002073 0.000000965 41 1 -0.000000134 -0.000001193 0.000000567 42 1 -0.000000337 0.000001515 -0.000000105 43 1 0.000000144 0.000001449 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003451 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000052 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= 5.91D-12 DEPred=-7.13D-12 R=-8.29D-01 Trust test=-8.29D-01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.77446371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51904 0.48096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23988 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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-0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.185125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602465 5.320582 7.275783 2 9 0 -1.119138 7.952107 3.828797 3 9 0 3.884901 9.618811 3.853094 4 8 0 3.103363 5.632183 4.900487 5 1 0 3.261676 5.388479 3.966735 6 7 0 5.284394 7.423971 0.958195 7 7 0 4.383060 6.024206 2.473700 8 7 0 4.961322 7.076791 3.091394 9 7 0 2.044156 7.546154 8.476810 10 7 0 -0.357454 9.391261 15.466276 11 6 0 4.599598 6.279318 1.195770 12 6 0 5.489956 7.900204 2.173465 13 6 0 4.931846 7.178702 4.542063 14 6 0 3.527085 6.935583 5.058856 15 6 0 2.413308 8.014045 4.917162 16 6 0 1.054583 7.524879 4.576897 17 6 0 0.110772 8.382495 4.145531 18 6 0 0.345783 9.813745 4.261804 19 6 0 1.634936 10.188187 4.203259 20 6 0 2.660106 9.353696 4.354617 21 6 0 3.056718 7.588212 6.290877 22 6 0 2.273414 6.928332 7.355949 23 6 0 0.972411 5.537706 8.855431 24 6 0 1.307087 6.770669 9.344713 25 6 0 0.949165 7.317498 10.667128 26 6 0 0.335860 6.520286 11.642523 27 6 0 -0.003887 7.049107 12.877455 28 6 0 0.273110 8.393227 13.154179 29 6 0 0.890621 9.198567 12.191388 30 6 0 1.224755 8.659457 10.958062 31 6 0 -0.076180 8.946293 14.435021 32 1 0 4.250915 5.616892 0.416919 33 1 0 5.997927 8.817100 2.434982 34 1 0 0.823162 6.473164 4.691295 35 1 0 -0.477122 10.450493 4.581001 36 1 0 3.682846 8.380586 6.688907 37 1 0 0.394864 4.755532 9.325775 38 1 0 0.127648 5.474581 11.443645 39 1 0 -0.477645 6.429041 13.630003 40 1 0 1.103411 10.238342 12.413136 41 1 0 1.702818 9.273269 10.204029 42 1 0 5.311372 8.158816 4.820310 43 1 0 5.575010 6.403428 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119938 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826981 4.935593 4.195360 0.000000 5 H 3.702349 5.077671 4.277503 0.977930 0.000000 6 N 7.608729 7.037365 3.893115 4.848615 4.157634 7 N 5.593460 5.985589 3.882278 2.771390 1.972512 8 N 5.645822 6.187240 2.863693 2.968455 2.550572 9 N 2.567242 5.636954 5.391011 4.192290 5.145746 10 N 9.353924 11.750840 12.365894 11.736432 12.702749 11 C 6.846060 6.514215 4.327168 4.047522 3.203416 12 C 6.913804 6.813439 2.889805 4.275090 3.806548 13 C 4.691547 6.141767 2.743156 2.421475 2.515028 14 C 3.350695 4.912612 2.963378 1.379664 1.912250 15 C 3.670873 3.696830 2.423447 2.479863 2.918328 16 C 3.527475 2.338214 3.594321 2.807936 3.131734 17 C 4.625899 1.340982 3.982216 4.133979 4.350207 18 C 5.554443 2.408149 3.567968 5.049517 5.307775 19 C 5.756304 3.567239 2.347157 4.837311 5.073403 20 C 5.090955 4.064926 1.349790 3.787362 4.029302 21 C 2.868282 4.861279 3.279025 2.400295 3.206629 22 C 1.743978 4.999833 4.701655 2.897950 3.851569 23 C 1.714468 5.955750 7.082471 4.493492 5.400218 24 C 2.543713 6.140659 6.701859 4.926855 5.886724 25 C 3.989448 7.172403 7.768245 6.382398 7.346025 26 C 4.702339 8.075979 9.103392 7.341856 8.292111 27 C 6.078396 9.161736 10.157024 8.677252 9.634445 28 C 6.764900 9.439051 10.052724 9.151892 10.117765 29 C 6.301482 8.690554 8.869581 8.412643 9.369290 30 C 4.984971 7.537944 7.647045 7.027643 7.982919 31 C 8.198678 10.703651 11.318994 10.583013 11.549214 32 H 7.358403 6.777286 5.287403 4.628119 3.692148 33 H 7.414788 7.303667 2.668083 4.959931 4.646372 34 H 2.935189 2.589151 4.468996 2.439329 2.765480 35 H 6.156502 2.686992 4.499865 6.011493 6.322967 36 H 3.746470 5.605611 3.100945 3.329860 4.066978 37 H 2.445414 6.536594 8.110615 5.261906 6.110527 38 H 4.423785 8.104229 9.429107 7.189759 8.107634 39 H 6.777289 9.939561 11.171141 9.469057 10.413647 40 H 7.129223 9.157372 9.021907 9.036393 9.976019 41 H 4.920207 7.095948 6.724228 6.583813 7.511688 42 H 5.276449 6.509784 2.258741 3.356428 3.550297 43 H 4.720328 6.964686 3.799636 2.590051 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619980 6.142709 0.000000 10 N 15.690286 14.234345 13.666889 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424134 12 C 1.321338 2.198802 1.341661 7.192430 14.598434 13 C 3.609509 2.431492 1.454543 4.894488 12.337364 14 C 4.487992 2.871643 2.438828 3.775485 11.376924 15 C 4.925925 3.716165 3.271735 3.609196 10.993528 16 C 5.567449 4.213575 4.203583 4.023559 11.138034 17 C 6.151768 5.158390 5.132632 4.816370 11.375242 18 C 6.404274 5.818722 5.492174 5.078653 11.234467 19 C 5.611584 5.280369 4.688483 5.040936 11.465612 20 C 4.705996 4.194272 3.474999 4.543026 11.514168 21 C 5.781610 4.333145 3.758426 2.409430 9.954672 22 C 7.088223 5.394850 5.043146 1.300228 8.874959 23 C 9.193341 7.252289 7.176651 2.307781 7.766704 24 C 9.304808 7.565027 7.249217 1.377644 6.863799 25 C 10.633387 8.977555 8.575960 2.459426 5.388838 26 C 11.809297 10.034602 9.737885 3.740644 4.831591 27 C 13.045121 11.337277 10.973653 4.879263 3.508944 28 C 13.220985 11.686598 11.179087 5.072663 2.596050 29 C 12.191762 10.803109 10.192274 4.226015 3.509945 30 C 10.862984 9.428883 8.851623 2.840329 4.833520 31 C 14.583486 13.095672 12.551866 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576344 16.185366 33 H 2.151938 3.226384 2.129343 7.331528 14.509830 34 H 5.894290 4.218076 4.477546 4.119740 11.225389 35 H 7.448464 6.903195 6.570956 5.474428 10.937345 36 H 6.026701 4.879631 4.034412 2.564797 9.715333 37 H 10.052087 8.029083 8.068971 3.350892 7.730571 38 H 11.846384 9.943366 9.782208 4.094695 5.635359 39 H 13.955848 12.175937 11.877046 5.844897 3.487276 40 H 12.514670 11.283059 10.572311 4.860816 3.489032 41 H 10.086279 8.803300 8.126004 2.466317 5.652424 42 H 3.931495 3.305284 2.069411 4.941665 12.123989 43 H 4.147421 2.789977 2.085687 5.107591 12.423526 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620613 1.516422 0.000000 15 C 4.651655 4.123905 2.679837 1.556810 0.000000 16 C 5.054758 5.058645 3.892842 2.587048 1.483643 17 C 5.768363 5.749546 4.984888 3.820853 2.456185 18 C 6.323581 5.872420 5.296600 4.363461 2.818346 19 C 5.754430 4.920987 4.476762 3.858978 2.417108 20 C 4.815780 3.857216 3.150640 2.663621 1.473780 21 C 5.482135 4.792815 2.596566 1.471410 1.575565 22 C 6.616658 6.176473 3.879162 2.616941 2.673206 23 C 8.507461 8.404659 6.080719 4.784810 4.870155 24 C 8.802689 8.378487 6.030822 4.829509 4.730003 25 C 10.203436 9.648867 7.307354 6.184193 5.974195 26 C 11.285928 10.868852 8.483698 7.328100 7.195665 27 C 12.579603 12.061595 9.687983 8.579693 8.374975 28 C 12.891495 12.166948 9.866480 8.845752 8.518960 29 C 11.965875 11.099479 8.883892 7.933792 7.525692 30 C 10.599857 9.794772 7.556467 6.563010 6.190452 31 C 14.291726 13.506367 11.228327 10.243971 9.882120 32 H 1.080276 3.135951 4.463152 4.879595 5.419901 33 H 3.151397 1.080335 2.874138 4.065696 4.433464 34 H 5.149538 5.491346 4.171491 2.767694 2.225735 35 H 7.391317 6.921433 6.321635 5.349450 3.795243 36 H 5.952337 4.887293 2.759250 2.183887 2.210240 37 H 9.278938 9.327618 7.024234 5.724511 5.841909 38 H 11.210035 10.980630 8.579987 7.379447 7.366689 39 H 13.431715 13.001110 10.602605 9.474123 9.315764 40 H 12.398648 11.382422 9.272114 8.418304 7.927985 41 H 9.924908 8.984302 6.846290 5.938479 5.481004 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897865 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052074 3.624842 2.650158 22 C 3.092660 4.135021 4.649205 4.579712 3.878133 23 C 4.718205 5.569417 6.307026 6.611249 6.137379 24 C 4.833700 5.573209 6.001699 6.182351 5.779598 25 C 6.094672 6.660957 6.900978 7.105824 6.849906 26 C 7.172784 7.728090 8.082201 8.395459 8.157445 27 C 8.381287 8.833888 9.055106 9.369164 9.222080 28 C 8.656471 9.010117 9.005414 9.230136 9.168017 29 C 7.797986 8.124651 7.972051 8.083537 8.035554 30 C 6.483478 6.908563 6.851631 6.937768 6.793209 31 C 10.024053 10.306621 10.218849 10.447927 10.453124 32 H 5.582326 6.220281 6.902664 6.486636 5.656840 33 H 5.540242 6.146012 6.023065 4.903303 3.887671 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385030 4.368154 3.693210 2.727975 37 H 5.536817 6.330126 7.157634 7.569127 7.140507 38 H 7.226005 7.856126 8.393734 8.770016 8.468483 39 H 9.247016 9.701414 9.994869 10.366180 10.219192 40 H 8.292882 8.531283 8.197469 8.227217 8.255036 41 H 5.928042 6.327202 6.119125 6.070496 5.927773 42 H 4.310612 5.248962 5.263819 4.244441 2.945135 43 H 4.673815 5.869444 6.282770 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097839 4.721793 3.023002 2.507170 1.401102 27 C 7.282921 5.973919 4.406151 3.778418 2.421960 28 C 7.449928 6.306076 5.207903 4.267766 2.792788 29 C 6.488548 5.517931 4.953504 3.764531 2.421821 30 C 5.127013 4.131791 3.772275 2.485396 1.400516 31 C 8.830997 7.726967 6.621920 5.705962 4.230996 32 H 6.309960 7.333520 9.053361 9.471158 10.902311 33 H 5.002880 6.454097 8.788197 8.598619 9.772770 34 H 2.964923 3.067701 4.270525 4.687962 6.036501 35 H 4.858431 5.260362 6.671385 6.278333 6.992202 36 H 1.085505 2.130842 4.485784 3.910163 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292686 4.840141 2.723318 2.734307 2.161993 39 H 8.227889 6.868870 5.068893 4.654641 3.406431 40 H 6.951305 6.156314 5.896643 4.634809 3.406415 41 H 4.470482 3.733077 4.038148 2.675450 2.146507 42 H 2.751658 4.144001 6.479121 6.199313 7.343156 43 H 3.081662 4.108575 6.086774 6.124489 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415507 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629701 12.757668 11.381148 33 H 11.050483 12.173447 12.159539 11.018964 9.769899 34 H 6.968446 8.247965 8.695378 7.980211 6.649325 35 H 8.122349 8.979116 8.848422 7.833009 6.838940 36 H 6.261098 7.325501 7.309323 6.224381 4.934133 37 H 2.912930 4.246637 5.282455 5.310187 4.312043 38 H 1.084622 2.133599 3.386086 3.874187 3.403361 39 H 2.149464 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601342 9.716019 9.741273 8.657767 7.390743 43 H 8.486299 9.700886 9.954392 9.052059 7.739529 31 32 33 34 35 31 C 0.000000 32 H 15.043797 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092838 5.545537 6.112543 0.000000 35 H 9.976226 7.940882 7.014245 4.185934 0.000000 36 H 8.628591 6.877393 4.862718 3.975740 5.102266 37 H 6.624859 9.745705 9.765945 4.961058 7.463633 38 H 4.587228 11.773286 11.260046 6.861132 8.498313 39 H 2.673160 14.057185 13.151592 9.032970 9.902349 40 H 2.673733 13.235323 11.204453 8.595459 7.992836 41 H 4.601418 10.754041 8.888990 6.245367 6.144627 42 H 11.049367 5.193823 2.567973 4.796050 6.230226 43 H 11.315239 4.804200 3.524018 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609980 2.252512 0.000000 39 H 8.324484 4.699818 2.461206 0.000000 40 H 6.547636 6.332065 4.958371 4.300149 0.000000 41 H 4.132006 4.784561 4.295095 4.957959 2.484111 42 H 2.488560 7.486896 8.828629 10.682487 8.926498 43 H 3.233020 6.967308 8.513283 10.567542 9.494110 41 42 43 41 H 0.000000 42 H 6.576328 0.000000 43 H 7.116902 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637127 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970629545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2048 653. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000577 -0.000000286 -0.000000662 2 9 -0.000000369 0.000000191 0.000000441 3 9 -0.000000800 0.000001450 0.000000496 4 8 0.000000359 0.000000992 -0.000000792 5 1 0.000000279 0.000001230 -0.000000783 6 7 -0.000000499 0.000002767 -0.000000401 7 7 0.000000045 0.000002066 -0.000000765 8 7 -0.000000225 0.000002005 -0.000000412 9 7 0.000000150 -0.000000552 0.000000030 10 7 0.000000323 -0.000003407 0.000000863 11 6 -0.000000269 0.000002411 -0.000000619 12 6 -0.000000522 0.000002332 -0.000000148 13 6 -0.000000134 0.000001497 -0.000000426 14 6 -0.000000066 0.000000775 -0.000000354 15 6 -0.000000190 0.000000824 0.000000162 16 6 -0.000000229 0.000000524 0.000000063 17 6 -0.000000439 0.000000316 0.000000450 18 6 -0.000000809 0.000000441 0.000000920 19 6 -0.000000900 0.000000805 0.000000903 20 6 -0.000000730 0.000000861 0.000000521 21 6 -0.000000076 0.000000456 -0.000000185 22 6 0.000000236 -0.000000127 -0.000000204 23 6 0.000000716 -0.000000915 -0.000000600 24 6 0.000000422 -0.000001020 -0.000000148 25 6 0.000000437 -0.000001519 0.000000009 26 6 0.000000690 -0.000002012 -0.000000191 27 6 0.000000670 -0.000002352 0.000000084 28 6 0.000000363 -0.000002508 0.000000494 29 6 0.000000065 -0.000002105 0.000000757 30 6 0.000000122 -0.000001594 0.000000451 31 6 0.000000425 -0.000003126 0.000000465 32 1 -0.000000116 0.000002637 -0.000000855 33 1 -0.000000728 0.000002448 0.000000067 34 1 0.000000067 0.000000381 -0.000000243 35 1 -0.000000941 0.000000073 0.000001181 36 1 -0.000000217 0.000000448 0.000000144 37 1 0.000000927 -0.000001224 -0.000000756 38 1 0.000000939 -0.000001998 -0.000000518 39 1 0.000000906 -0.000002849 -0.000000169 40 1 -0.000000131 -0.000002099 0.000000961 41 1 -0.000000085 -0.000001203 0.000000585 42 1 -0.000000367 0.000001466 -0.000000106 43 1 0.000000124 0.000001501 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000046 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= 4.55D-13 DEPred=-5.19D-12 R=-8.77D-02 Trust test=-8.77D-02 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.91398943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 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0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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-0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 0.00000 0.00000 0.00001 0.00001 3.12852 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.191714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320577 7.275789 2 9 0 -1.119146 7.952068 3.828802 3 9 0 3.884876 9.618813 3.853078 4 8 0 3.103374 5.632183 4.900488 5 1 0 3.261689 5.388481 3.966735 6 7 0 5.284404 7.423981 0.958194 7 7 0 4.383064 6.024220 2.473699 8 7 0 4.961324 7.076806 3.091392 9 7 0 2.044159 7.546154 8.476812 10 7 0 -0.357449 9.391269 15.466276 11 6 0 4.599606 6.279330 1.195769 12 6 0 5.489963 7.900216 2.173464 13 6 0 4.931844 7.178719 4.542062 14 6 0 3.527086 6.935585 5.058855 15 6 0 2.413301 8.014042 4.917163 16 6 0 1.054579 7.524862 4.576903 17 6 0 0.110760 8.382468 4.145532 18 6 0 0.345759 9.813721 4.261796 19 6 0 1.634908 10.188172 4.203250 20 6 0 2.660086 9.353690 4.354609 21 6 0 3.056716 7.588215 6.290876 22 6 0 2.273419 6.928331 7.355951 23 6 0 0.972423 5.537702 8.855437 24 6 0 1.307093 6.770668 9.344717 25 6 0 0.949169 7.317499 10.667130 26 6 0 0.335800 6.520307 11.642501 27 6 0 -0.003945 7.049129 12.877433 28 6 0 0.273115 8.393232 13.154180 29 6 0 0.890688 9.198552 12.191413 30 6 0 1.224821 8.659439 10.958087 31 6 0 -0.076175 8.946299 14.435021 32 1 0 4.250925 5.616901 0.416919 33 1 0 5.997935 8.817111 2.434981 34 1 0 0.823167 6.473146 4.691307 35 1 0 -0.477154 10.450462 4.580987 36 1 0 3.682842 8.380590 6.688906 37 1 0 0.394883 4.755524 9.325784 38 1 0 0.127533 5.474616 11.443605 39 1 0 -0.477754 6.429079 13.629962 40 1 0 1.103528 10.238313 12.413178 41 1 0 1.702932 9.273236 10.204072 42 1 0 5.311357 8.158839 4.820307 43 1 0 5.575018 6.403454 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949716 5.274359 0.000000 4 O 2.826986 4.935591 4.195359 0.000000 5 H 3.702355 5.077668 4.277499 0.977930 0.000000 6 N 7.608738 7.037380 3.893112 4.848619 4.157639 7 N 5.593465 5.985584 3.882265 2.771390 1.972512 8 N 5.645828 6.187243 2.863688 2.968458 2.550575 9 N 2.567242 5.636955 5.391017 4.192293 5.145748 10 N 9.353925 11.750842 12.365899 11.736435 12.702752 11 C 6.846067 6.514219 4.327157 4.047524 3.203419 12 C 6.913813 6.813454 2.889808 4.275095 3.806553 13 C 4.691550 6.141766 2.743155 2.421476 2.515030 14 C 3.350696 4.912610 2.963381 1.379663 1.912248 15 C 3.670872 3.696830 2.423448 2.479866 2.918329 16 C 3.527471 2.338213 3.594319 2.807936 3.131734 17 C 4.625895 1.340981 3.982214 4.133977 4.350204 18 C 5.554443 2.408149 3.567967 5.049518 5.307774 19 C 5.756303 3.567238 2.347156 4.837311 5.073400 20 C 5.090956 4.064925 1.349790 3.787362 4.029300 21 C 2.868282 4.861278 3.279030 2.400296 3.206630 22 C 1.743979 4.999832 4.701660 2.897953 3.851571 23 C 1.714468 5.955744 7.082474 4.493496 5.400223 24 C 2.543713 6.140656 6.701865 4.926860 5.886728 25 C 3.989448 7.172401 7.768251 6.382402 7.346029 26 C 4.702340 8.075934 9.103395 7.341865 8.292119 27 C 6.078396 9.161697 10.157026 8.677260 9.634452 28 C 6.764901 9.439052 10.052729 9.151896 10.117769 29 C 6.301483 8.690594 8.869589 8.412643 9.369291 30 C 4.984972 7.537988 7.647054 7.027643 7.982919 31 C 8.198679 10.703652 11.318998 10.583016 11.549217 32 H 7.358409 6.777286 5.287389 4.628119 3.692148 33 H 7.414797 7.303689 2.668098 4.959936 4.646377 34 H 2.935181 2.589151 4.468994 2.439329 2.765482 35 H 6.156504 2.686989 4.499866 6.011496 6.322966 36 H 3.746469 5.605615 3.100956 3.329860 4.066977 37 H 2.445413 6.536588 8.110618 5.261910 6.110532 38 H 4.423785 8.104147 9.429109 7.189774 8.107646 39 H 6.777290 9.939498 11.171142 9.469068 10.413656 40 H 7.129224 9.157440 9.021917 9.036390 9.976018 41 H 4.920208 7.096032 6.724241 6.583807 7.511685 42 H 5.276449 6.509778 2.258740 3.356428 3.550297 43 H 4.720333 6.964685 3.799635 2.590054 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619979 6.142710 0.000000 10 N 15.690289 14.234344 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198801 1.341661 7.192435 14.598436 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487997 2.871641 2.438831 3.775486 11.376924 15 C 4.925935 3.716164 3.271739 3.609194 10.993525 16 C 5.567463 4.213574 4.203588 4.023557 11.138031 17 C 6.151781 5.158385 5.132635 4.816372 11.375243 18 C 6.404284 5.818715 5.492176 5.078660 11.234471 19 C 5.611591 5.280360 4.688482 5.040940 11.465614 20 C 4.706003 4.194264 3.474999 4.543029 11.514168 21 C 5.781614 4.333142 3.758426 2.409431 9.954672 22 C 7.088230 5.394850 5.043148 1.300228 8.874958 23 C 9.193349 7.252293 7.176656 2.307781 7.766706 24 C 9.304815 7.565029 7.249220 1.377644 6.863799 25 C 10.633392 8.977556 8.575962 2.459426 5.388838 26 C 11.809307 10.034609 9.737897 3.740647 4.831591 27 C 13.045130 11.337283 10.973662 4.879266 3.508944 28 C 13.220988 11.686598 11.179087 5.072663 2.596050 29 C 12.191762 10.803103 10.192265 4.226012 3.509945 30 C 10.862984 9.428877 8.851614 2.840325 4.833520 31 C 14.583488 13.095671 12.551865 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576345 16.185367 33 H 2.151938 3.226383 2.129342 7.331534 14.509831 34 H 5.894307 4.218079 4.477553 4.119735 11.225384 35 H 7.448474 6.903188 6.570958 5.474438 10.937355 36 H 6.026704 4.879627 4.034411 2.564796 9.715331 37 H 10.052096 8.029087 8.068976 3.350892 7.730574 38 H 11.846399 9.943381 9.782229 4.094702 5.635358 39 H 13.955859 12.175947 11.877061 5.844900 3.487276 40 H 12.514665 11.283049 10.572294 4.860811 3.489031 41 H 10.086275 8.803288 8.125985 2.466308 5.652424 42 H 3.931496 3.305283 2.069411 4.941659 12.123980 43 H 4.147419 2.789983 2.085688 5.107588 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620619 1.516422 0.000000 15 C 4.651659 4.123917 2.679837 1.556812 0.000000 16 C 5.054763 5.058660 3.892841 2.587047 1.483644 17 C 5.768365 5.749560 4.984887 3.820852 2.456186 18 C 6.323580 5.872433 5.296599 4.363464 2.818348 19 C 5.754427 4.920998 4.476760 3.858979 2.417108 20 C 4.815777 3.857226 3.150638 2.663623 1.473780 21 C 5.482135 4.792820 2.596564 1.471410 1.575563 22 C 6.616661 6.176479 3.879162 2.616942 2.673205 23 C 8.507467 8.404666 6.080721 4.784811 4.870153 24 C 8.802693 8.378493 6.030823 4.829511 4.730001 25 C 10.203439 9.648872 7.307354 6.184194 5.974192 26 C 11.285935 10.868865 8.483712 7.328107 7.195654 27 C 12.579609 12.061606 9.687994 8.579699 8.374965 28 C 12.891497 12.166951 9.866478 8.845753 8.518957 29 C 11.965873 11.099474 8.883875 7.933788 7.525698 30 C 10.599856 9.794767 7.556450 6.563005 6.190459 31 C 14.291727 13.506368 11.228323 10.243971 9.882116 32 H 1.080276 3.135951 4.463152 4.879594 5.419902 33 H 3.151397 1.080335 2.874137 4.065704 4.433480 34 H 5.149548 5.491361 4.171491 2.767693 2.225735 35 H 7.391315 6.921446 6.321635 5.349454 3.795245 36 H 5.952336 4.887296 2.759246 2.183887 2.210241 37 H 9.278945 9.327626 7.024236 5.724512 5.841907 38 H 11.210047 10.980652 8.580016 7.379459 7.366672 39 H 13.431723 13.001125 10.602625 9.474131 9.315749 40 H 12.398644 11.382410 9.272087 8.418296 7.927996 41 H 9.924904 8.984289 6.846257 5.938468 5.481021 42 H 4.144445 2.665439 1.087237 2.176437 2.903287 43 H 3.897868 3.170899 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636336 3.729879 4.052078 3.624845 2.650160 22 C 3.092658 4.135021 4.649210 4.579715 3.878135 23 C 4.718200 5.569413 6.307027 6.611248 6.137379 24 C 4.833697 5.573207 6.001702 6.182352 5.779599 25 C 6.094668 6.660956 6.900981 7.105825 6.849907 26 C 7.172758 7.728056 8.082171 8.395438 8.157435 27 C 8.381265 8.833858 9.055080 9.369145 9.222071 28 C 8.656468 9.010118 9.005419 9.230138 9.168018 29 C 7.798004 8.124684 7.972090 8.083561 8.035567 30 C 6.483499 6.908600 6.851674 6.937797 6.793224 31 C 10.024051 10.306621 10.218854 10.447928 10.453124 32 H 5.582329 6.220279 6.902659 6.486629 5.656834 33 H 5.540261 6.146033 6.023087 4.903324 3.887689 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193596 1.088351 2.161548 3.331130 36 H 3.478591 4.385034 4.368164 3.693219 2.727983 37 H 5.536813 6.330123 7.157635 7.569127 7.140508 38 H 7.225962 7.856065 8.393679 8.769979 8.468465 39 H 9.246982 9.701366 9.994825 10.366148 10.219176 40 H 8.292914 8.531338 8.197532 8.227260 8.255057 41 H 5.928086 6.327273 6.119206 6.070552 5.927801 42 H 4.310607 5.248957 5.263814 4.244435 2.945129 43 H 4.673815 5.869443 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721796 3.023000 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449928 6.306077 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953507 3.764531 2.421822 30 C 5.127009 4.131788 3.772278 2.485396 1.400516 31 C 8.830997 7.726967 6.621922 5.705962 4.230996 32 H 6.309959 7.333522 9.053366 9.471161 10.902313 33 H 5.002887 6.454104 8.788205 8.598626 9.772776 34 H 2.964919 3.067696 4.270517 4.687956 6.036495 35 H 4.858438 5.260369 6.671387 6.278339 6.992210 36 H 1.085505 2.130841 4.485783 3.910162 4.942611 37 H 4.931547 3.482847 1.080083 2.212078 2.944513 38 H 6.292696 4.840147 2.723313 2.734309 2.161993 39 H 8.227895 6.868873 5.068891 4.654642 3.406432 40 H 6.951298 6.156311 5.896647 4.634809 3.406415 41 H 4.470473 3.733072 4.038152 2.675450 2.146507 42 H 2.751653 4.143997 6.479119 6.199309 7.343152 43 H 3.081658 4.108574 6.086777 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629702 12.757669 11.381149 33 H 11.050498 12.173460 12.159542 11.018958 9.769893 34 H 6.968419 8.247941 8.695373 7.980225 6.649341 35 H 8.122315 8.979087 8.848431 7.833062 6.838998 36 H 6.261107 7.325508 7.309321 6.224369 4.934119 37 H 2.912924 4.246634 5.282458 5.310193 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601354 9.716027 9.741266 8.657744 7.390719 43 H 8.486322 9.700904 9.954388 9.052034 7.739501 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092833 5.545545 6.112561 0.000000 35 H 9.976236 7.940875 7.014268 4.185934 0.000000 36 H 8.628589 6.877391 4.862723 3.975738 5.102280 37 H 6.624862 9.745711 9.765953 4.961051 7.463636 38 H 4.587227 11.773292 11.260071 6.861086 8.498248 39 H 2.673160 14.057188 13.151610 9.032934 9.902297 40 H 2.673733 13.235323 11.204439 8.595486 7.992921 41 H 4.601418 10.754041 8.888975 6.245404 6.144731 42 H 11.049359 5.193822 2.567974 4.796046 6.230223 43 H 11.315234 4.804204 3.524009 4.760386 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.609998 2.252496 0.000000 39 H 8.324496 4.699812 2.461205 0.000000 40 H 6.547617 6.332073 4.958371 4.300149 0.000000 41 H 4.131979 4.784569 4.295095 4.957958 2.484111 42 H 2.488553 7.486894 8.828656 10.682505 8.926463 43 H 3.233012 6.967311 8.513328 10.567573 9.494068 41 42 43 41 H 0.000000 42 H 6.576286 0.000000 43 H 7.116851 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967045100 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000049 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2719 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2022 767. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000668 -0.000000224 -0.000000799 2 9 -0.000000597 0.000000023 0.000000332 3 9 -0.000001071 0.000001368 0.000000671 4 8 0.000000178 0.000000680 -0.000000645 5 1 0.000000282 0.000001155 -0.000000991 6 7 -0.000000591 0.000002590 -0.000000491 7 7 -0.000000073 0.000002126 -0.000000622 8 7 -0.000000419 0.000001750 -0.000000543 9 7 0.000000119 -0.000000621 -0.000000031 10 7 0.000000404 -0.000003536 0.000000689 11 6 -0.000000228 0.000002316 -0.000000596 12 6 -0.000000452 0.000002524 0.000000266 13 6 -0.000000194 0.000001335 -0.000000200 14 6 0.000000391 0.000002018 -0.000000609 15 6 -0.000000596 -0.000000080 -0.000000244 16 6 -0.000000336 0.000000536 0.000000142 17 6 -0.000000197 0.000000909 0.000000534 18 6 -0.000000881 -0.000000185 0.000000936 19 6 -0.000001019 0.000000901 0.000000759 20 6 -0.000000094 0.000001296 0.000000488 21 6 -0.000000100 0.000000200 0.000000567 22 6 0.000000233 -0.000000099 -0.000000323 23 6 0.000000731 -0.000000802 -0.000000500 24 6 0.000000453 -0.000001008 -0.000000244 25 6 0.000000435 -0.000001449 0.000000099 26 6 0.000000725 -0.000001927 -0.000000233 27 6 0.000000781 -0.000002293 0.000000048 28 6 0.000000409 -0.000002729 0.000000274 29 6 -0.000000011 -0.000002089 0.000000822 30 6 0.000000098 -0.000001722 0.000000348 31 6 0.000000283 -0.000002814 0.000000865 32 1 -0.000000059 0.000002708 -0.000000935 33 1 -0.000000766 0.000002541 -0.000000040 34 1 0.000000111 0.000000364 -0.000000257 35 1 -0.000000853 0.000000250 0.000001262 36 1 -0.000000211 0.000000583 -0.000000029 37 1 0.000000915 -0.000001314 -0.000000784 38 1 0.000000950 -0.000002075 -0.000000505 39 1 0.000000920 -0.000002918 -0.000000141 40 1 -0.000000141 -0.000002046 0.000000936 41 1 -0.000000118 -0.000001144 0.000000584 42 1 -0.000000254 0.000001460 -0.000000129 43 1 0.000000170 0.000001443 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000093 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= -1.46D-11 DEPred=-2.19D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17870 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.06975535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 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2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.566579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602461 5.320584 7.275778 2 9 0 -1.119143 7.952111 3.828812 3 9 0 3.884894 9.618815 3.853089 4 8 0 3.103367 5.632183 4.900486 5 1 0 3.261686 5.388477 3.966735 6 7 0 5.284390 7.423966 0.958193 7 7 0 4.383075 6.024195 2.473703 8 7 0 4.961324 7.076791 3.091393 9 7 0 2.044160 7.546153 8.476809 10 7 0 -0.357457 9.391264 15.466271 11 6 0 4.599610 6.279305 1.195772 12 6 0 5.489947 7.900206 2.173461 13 6 0 4.931847 7.178706 4.542061 14 6 0 3.527087 6.935585 5.058854 15 6 0 2.413309 8.014044 4.917158 16 6 0 1.054583 7.524878 4.576896 17 6 0 0.110768 8.382497 4.145543 18 6 0 0.345780 9.813746 4.261826 19 6 0 1.634932 10.188189 4.203273 20 6 0 2.660104 9.353697 4.354618 21 6 0 3.056719 7.588213 6.290876 22 6 0 2.273416 6.928332 7.355947 23 6 0 0.972407 5.537708 8.855426 24 6 0 1.307088 6.770669 9.344711 25 6 0 0.949166 7.317498 10.667125 26 6 0 0.335854 6.520288 11.642518 27 6 0 -0.003893 7.049110 12.877450 28 6 0 0.273110 8.393228 13.154175 29 6 0 0.890627 9.198566 12.191388 30 6 0 1.224762 8.659455 10.958062 31 6 0 -0.076182 8.946295 14.435017 32 1 0 4.250936 5.616871 0.416924 33 1 0 5.997904 8.817111 2.434973 34 1 0 0.823164 6.473162 4.691286 35 1 0 -0.477122 10.450491 4.581036 36 1 0 3.682844 8.380589 6.688904 37 1 0 0.394856 4.755535 9.325768 38 1 0 0.127638 5.474584 11.443639 39 1 0 -0.477656 6.429045 13.629996 40 1 0 1.103422 10.238339 12.413136 41 1 0 1.702830 9.273265 10.204030 42 1 0 5.311371 8.158822 4.820305 43 1 0 5.575014 6.403434 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826981 4.935599 4.195361 0.000000 5 H 3.702350 5.077687 4.277507 0.977930 0.000000 6 N 7.608725 7.037374 3.893119 4.848610 4.157629 7 N 5.593461 5.985614 3.882290 2.771389 1.972510 8 N 5.645822 6.187249 2.863698 2.968453 2.550568 9 N 2.567242 5.636946 5.391013 4.192289 5.145746 10 N 9.353924 11.750821 12.365894 11.736431 12.702749 11 C 6.846058 6.514239 4.327179 4.047519 3.203413 12 C 6.913801 6.813439 2.889802 4.275086 3.806543 13 C 4.691549 6.141772 2.743160 2.421475 2.515027 14 C 3.350696 4.912615 2.963380 1.379665 1.912251 15 C 3.670870 3.696830 2.423448 2.479862 2.918330 16 C 3.527470 2.338214 3.594320 2.807938 3.131742 17 C 4.625887 1.340982 3.982215 4.133982 4.350220 18 C 5.554427 2.408150 3.567968 5.049518 5.307786 19 C 5.756293 3.567239 2.347157 4.837312 5.073412 20 C 5.090951 4.064926 1.349789 3.787363 4.029308 21 C 2.868282 4.861276 3.279028 2.400294 3.206631 22 C 1.743978 4.999827 4.701657 2.897949 3.851569 23 C 1.714468 5.955734 7.082471 4.493492 5.400219 24 C 2.543713 6.140647 6.701861 4.926855 5.886725 25 C 3.989448 7.172389 7.768246 6.382397 7.346026 26 C 4.702340 8.075960 9.103393 7.341856 8.292112 27 C 6.078397 9.161716 10.157024 8.677252 9.634445 28 C 6.764900 9.439033 10.052724 9.151891 10.117765 29 C 6.301482 8.690541 8.869581 8.412642 9.369290 30 C 4.984970 7.537932 7.647046 7.027642 7.982919 31 C 8.198678 10.703632 11.318993 10.583012 11.549214 32 H 7.358402 6.777320 5.287416 4.628118 3.692146 33 H 7.414783 7.303655 2.668069 4.959926 4.646366 34 H 2.935189 2.589152 4.468994 2.439330 2.765484 35 H 6.156480 2.686994 4.499865 6.011492 6.322977 36 H 3.746472 5.605605 3.100948 3.329861 4.066979 37 H 2.445414 6.536575 8.110615 5.261906 6.110528 38 H 4.423786 8.104208 9.429108 7.189760 8.107636 39 H 6.777290 9.939539 11.171141 9.469058 10.413648 40 H 7.129222 9.157361 9.021907 9.036391 9.976019 41 H 4.920206 7.095941 6.724230 6.583811 7.511688 42 H 5.276453 6.509785 2.258744 3.356429 3.550296 43 H 4.720332 6.964691 3.799640 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619982 6.142708 0.000000 10 N 15.690285 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192427 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337362 14 C 4.487990 2.871646 2.438827 3.775485 11.376923 15 C 4.925922 3.716174 3.271734 3.609198 10.993528 16 C 5.567447 4.213588 4.203585 4.023560 11.138031 17 C 6.151776 5.158414 5.132640 4.816362 11.375225 18 C 6.404289 5.818748 5.492184 5.078637 11.234439 19 C 5.611597 5.280392 4.688492 5.040926 11.465593 20 C 4.706001 4.194288 3.475004 4.543023 11.514161 21 C 5.781609 4.333149 3.758426 2.409429 9.954671 22 C 7.088221 5.394852 5.043145 1.300228 8.874958 23 C 9.193338 7.252290 7.176651 2.307781 7.766705 24 C 9.304806 7.565029 7.249217 1.377644 6.863799 25 C 10.633385 8.977557 8.575959 2.459426 5.388838 26 C 11.809295 10.034603 9.737885 3.740644 4.831591 27 C 13.045119 11.337278 10.973653 4.879263 3.508944 28 C 13.220983 11.686600 11.179086 5.072663 2.596050 29 C 12.191761 10.803111 10.192272 4.226015 3.509944 30 C 10.862982 9.428885 8.851621 2.840328 4.833520 31 C 14.583484 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576348 16.185369 33 H 2.151938 3.226384 2.129343 7.331522 14.509824 34 H 5.894282 4.218081 4.477543 4.119748 11.225395 35 H 7.448481 6.903221 6.570966 5.474404 10.937305 36 H 6.026702 4.879635 4.034414 2.564796 9.715331 37 H 10.052083 8.029083 8.068971 3.350892 7.730572 38 H 11.846382 9.943368 9.782209 4.094695 5.635359 39 H 13.955846 12.175938 11.877047 5.844896 3.487277 40 H 12.514668 11.283061 10.572308 4.860815 3.489031 41 H 10.086277 8.803302 8.126001 2.466316 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123989 43 H 4.147421 2.789972 2.085687 5.107588 12.423523 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620609 1.516421 0.000000 15 C 4.651660 4.123898 2.679836 1.556809 0.000000 16 C 5.054767 5.058639 3.892843 2.587050 1.483643 17 C 5.768385 5.749546 4.984892 3.820854 2.456185 18 C 6.323609 5.872423 5.296601 4.363460 2.818344 19 C 5.754455 4.920990 4.476764 3.858977 2.417107 20 C 4.815795 3.857213 3.150641 2.663620 1.473781 21 C 5.482138 4.792812 2.596566 1.471410 1.575566 22 C 6.616658 6.176469 3.879162 2.616941 2.673206 23 C 8.507459 8.404655 6.080720 4.784810 4.870153 24 C 8.802689 8.378484 6.030822 4.829510 4.730003 25 C 10.203436 9.648864 7.307354 6.184193 5.974195 26 C 11.285928 10.868849 8.483699 7.328101 7.195664 27 C 12.579604 12.061593 9.687983 8.579694 8.374975 28 C 12.891496 12.166945 9.866479 8.845752 8.518960 29 C 11.965876 11.099475 8.883889 7.933791 7.525694 30 C 10.599859 9.794767 7.556464 6.563008 6.190453 31 C 14.291727 13.506363 11.228325 10.243971 9.882120 32 H 1.080276 3.135951 4.463152 4.879598 5.419909 33 H 3.151398 1.080335 2.874138 4.065689 4.433451 34 H 5.149538 5.491335 4.171491 2.767696 2.225735 35 H 7.391347 6.921437 6.321633 5.349446 3.795240 36 H 5.952341 4.887292 2.759251 2.183888 2.210240 37 H 9.278936 9.327615 7.024236 5.724512 5.841906 38 H 11.210035 10.980629 8.579990 7.379448 7.366688 39 H 13.431715 13.001107 10.602607 9.474124 9.315763 40 H 12.398650 11.382417 9.272109 8.418302 7.927987 41 H 9.924910 8.984297 6.846285 5.938477 5.481007 42 H 4.144445 2.665437 1.087237 2.176438 2.903292 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729875 4.052065 3.624836 2.650157 22 C 3.092660 4.135014 4.649192 4.579703 3.878131 23 C 4.718200 5.569403 6.307006 6.611235 6.137374 24 C 4.833699 5.573197 6.001679 6.182338 5.779594 25 C 6.094670 6.660944 6.900955 7.105809 6.849902 26 C 7.172780 7.728074 8.082176 8.395442 8.157439 27 C 8.381284 8.833871 9.055079 9.369146 9.222074 28 C 8.656468 9.010102 9.005389 9.230118 9.168012 29 C 7.797986 8.124640 7.972029 8.083521 8.035550 30 C 6.483479 6.908553 6.851611 6.937754 6.793205 31 C 10.024051 10.306604 10.218822 10.447908 10.453118 32 H 5.582341 6.220311 6.902700 6.486668 5.656859 33 H 5.540228 6.146000 6.023054 4.903291 3.887657 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385023 4.368140 3.693199 2.727971 37 H 5.536811 6.330110 7.157612 7.569112 7.140501 38 H 7.226001 7.856109 8.393709 8.770000 8.468478 39 H 9.247011 9.701395 9.994841 10.366160 10.219185 40 H 8.292883 8.531273 8.197448 8.227203 8.255032 41 H 5.928045 6.327195 6.119109 6.070484 5.927770 42 H 4.310612 5.248962 5.263817 4.244439 2.945133 43 H 4.673817 5.869448 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539772 1.475097 0.000000 26 C 6.097839 4.721793 3.023002 2.507170 1.401102 27 C 7.282921 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267766 2.792788 29 C 6.488546 5.517930 4.953504 3.764531 2.421821 30 C 5.127011 4.131790 3.772275 2.485395 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309965 7.333523 9.053361 9.471160 10.902314 33 H 5.002874 6.454090 8.788192 8.598614 9.772764 34 H 2.964927 3.067708 4.270528 4.687969 6.036508 35 H 4.858418 5.260342 6.671355 6.278304 6.992169 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292687 4.840142 2.723319 2.734307 2.161993 39 H 8.227889 6.868870 5.068893 4.654641 3.406431 40 H 6.951303 6.156313 5.896643 4.634809 3.406415 41 H 4.470480 3.733076 4.038148 2.675450 2.146507 42 H 2.751659 4.144002 6.479124 6.199314 7.343157 43 H 3.081661 4.108574 6.086777 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244606 13.629704 12.757673 11.381152 33 H 11.050479 12.173443 12.159533 11.018957 9.769891 34 H 6.968451 8.247970 8.695384 7.980219 6.649333 35 H 8.122312 8.979077 8.848384 7.832976 6.838909 36 H 6.261098 7.325501 7.309321 6.224378 4.934130 37 H 2.912931 4.246638 5.282456 5.310187 4.312043 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601345 9.716021 9.741274 8.657765 7.390741 43 H 8.486300 9.700887 9.954390 9.052055 7.739524 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092844 5.545541 6.112527 0.000000 35 H 9.976186 7.940922 7.014235 4.185935 0.000000 36 H 8.628590 6.877398 4.862713 3.975743 5.102247 37 H 6.624860 9.745704 9.765940 4.961059 7.463601 38 H 4.587228 11.773287 11.260043 6.861135 8.498277 39 H 2.673161 14.057186 13.151588 9.032973 9.902308 40 H 2.673733 13.235328 11.204444 8.595468 7.992804 41 H 4.601417 10.754046 8.888981 6.245377 6.144600 42 H 11.049367 5.193824 2.567972 4.796050 6.230221 43 H 11.315237 4.804196 3.524025 4.760386 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609982 2.252513 0.000000 39 H 8.324484 4.699818 2.461205 0.000000 40 H 6.547632 6.332065 4.958371 4.300149 0.000000 41 H 4.132001 4.784561 4.295095 4.957958 2.484111 42 H 2.488562 7.486900 8.828633 10.682491 8.926495 43 H 3.233020 6.967312 8.513287 10.567544 9.494103 41 42 43 41 H 0.000000 42 H 6.576325 0.000000 43 H 7.116895 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972903855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000053 0.000039 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3272 1784. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 325. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000604 -0.000000253 -0.000000640 2 9 -0.000000224 0.000000286 0.000000475 3 9 -0.000000638 0.000001448 0.000000392 4 8 0.000000358 0.000001027 -0.000000719 5 1 0.000000283 0.000001288 -0.000000771 6 7 -0.000000450 0.000002838 -0.000000327 7 7 0.000000058 0.000001998 -0.000000681 8 7 -0.000000203 0.000001995 -0.000000473 9 7 0.000000171 -0.000000450 0.000000033 10 7 0.000000323 -0.000003373 0.000000943 11 6 -0.000000151 0.000002631 -0.000000680 12 6 -0.000000551 0.000002295 -0.000000434 13 6 -0.000000043 0.000001579 -0.000000542 14 6 -0.000000238 0.000000279 -0.000000056 15 6 -0.000000191 0.000001250 0.000000327 16 6 -0.000000067 0.000000404 0.000000070 17 6 -0.000000646 0.000000114 0.000000419 18 6 -0.000000825 0.000000760 0.000000843 19 6 -0.000000894 0.000000632 0.000000969 20 6 -0.000000933 0.000000756 0.000000613 21 6 0.000000045 0.000000570 -0.000000505 22 6 0.000000097 -0.000000150 -0.000000217 23 6 0.000000653 -0.000001058 -0.000000521 24 6 0.000000412 -0.000001025 -0.000000193 25 6 0.000000401 -0.000001627 -0.000000047 26 6 0.000000658 -0.000002095 -0.000000083 27 6 0.000000640 -0.000002711 -0.000000055 28 6 0.000000345 -0.000002317 0.000000643 29 6 0.000000169 -0.000002038 0.000000498 30 6 0.000000159 -0.000001357 0.000000506 31 6 0.000000414 -0.000003189 0.000000444 32 1 -0.000000153 0.000002614 -0.000000793 33 1 -0.000000696 0.000002342 0.000000059 34 1 0.000000047 0.000000420 -0.000000217 35 1 -0.000000971 0.000000014 0.000001103 36 1 -0.000000211 0.000000335 0.000000191 37 1 0.000000983 -0.000001191 -0.000000756 38 1 0.000000943 -0.000001921 -0.000000508 39 1 0.000000906 -0.000002840 -0.000000131 40 1 -0.000000134 -0.000002078 0.000000985 41 1 -0.000000113 -0.000001243 0.000000626 42 1 -0.000000382 0.000001475 -0.000000099 43 1 0.000000044 0.000001563 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000072 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= 1.82D-12 DEPred=-2.57D-11 R=-7.09D-02 Trust test=-7.09D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.83266308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42905 0.57095 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 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18801 R16 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 -0.00000 0.00000 2.94195 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 0.00000 -0.00000 0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 0.00000 -0.00000 0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R31 2.51430 0.00000 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0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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=-2.713199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602468 5.320583 7.275783 2 9 0 -1.119144 7.952086 3.828798 3 9 0 3.884884 9.618815 3.853083 4 8 0 3.103370 5.632185 4.900488 5 1 0 3.261688 5.388480 3.966737 6 7 0 5.284399 7.423971 0.958196 7 7 0 4.383072 6.024206 2.473704 8 7 0 4.961325 7.076799 3.091395 9 7 0 2.044155 7.546156 8.476810 10 7 0 -0.357444 9.391261 15.466279 11 6 0 4.599612 6.279315 1.195773 12 6 0 5.489955 7.900211 2.173464 13 6 0 4.931844 7.178715 4.542064 14 6 0 3.527085 6.935587 5.058855 15 6 0 2.413303 8.014044 4.917159 16 6 0 1.054580 7.524870 4.576897 17 6 0 0.110763 8.382481 4.145530 18 6 0 0.345767 9.813732 4.261801 19 6 0 1.634918 10.188180 4.203254 20 6 0 2.660093 9.353695 4.354611 21 6 0 3.056714 7.588217 6.290876 22 6 0 2.273414 6.928334 7.355949 23 6 0 0.972414 5.537707 8.855432 24 6 0 1.307088 6.770670 9.344714 25 6 0 0.949167 7.317499 10.667128 26 6 0 0.335823 6.520298 11.642509 27 6 0 -0.003921 7.049119 12.877442 28 6 0 0.273116 8.393228 13.154181 29 6 0 0.890664 9.198556 12.191405 30 6 0 1.224796 8.659446 10.958078 31 6 0 -0.076173 8.946293 14.435024 32 1 0 4.250935 5.616882 0.416925 33 1 0 5.997919 8.817111 2.434978 34 1 0 0.823164 6.473154 4.691295 35 1 0 -0.477141 10.450476 4.580998 36 1 0 3.682839 8.380594 6.688905 37 1 0 0.394871 4.755530 9.325776 38 1 0 0.127577 5.474602 11.443619 39 1 0 -0.477709 6.429061 13.629978 40 1 0 1.103485 10.238322 12.413164 41 1 0 1.702887 9.273250 10.204056 42 1 0 5.311363 8.158833 4.820307 43 1 0 5.575014 6.403447 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826982 4.935594 4.195359 0.000000 5 H 3.702351 5.077676 4.277503 0.977930 0.000000 6 N 7.608730 7.037374 3.893116 4.848614 4.157633 7 N 5.593461 5.985598 3.882279 2.771389 1.972511 8 N 5.645823 6.187244 2.863693 2.968455 2.550571 9 N 2.567242 5.636955 5.391016 4.192290 5.145747 10 N 9.353925 11.750847 12.365899 11.736432 12.702749 11 C 6.846061 6.514227 4.327169 4.047521 3.203415 12 C 6.913805 6.813444 2.889805 4.275090 3.806547 13 C 4.691549 6.141768 2.743156 2.421475 2.515028 14 C 3.350695 4.912612 2.963380 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918330 16 C 3.527471 2.338214 3.594320 2.807937 3.131738 17 C 4.625893 1.340982 3.982215 4.133979 4.350211 18 C 5.554438 2.408149 3.567968 5.049518 5.307779 19 C 5.756300 3.567239 2.347157 4.837311 5.073405 20 C 5.090954 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743979 4.999831 4.701658 2.897950 3.851570 23 C 1.714468 5.955745 7.082473 4.493493 5.400220 24 C 2.543713 6.140658 6.701863 4.926856 5.886726 25 C 3.989448 7.172404 7.768250 6.382399 7.346027 26 C 4.702340 8.075954 9.103395 7.341859 8.292114 27 C 6.078396 9.161716 10.157027 8.677254 9.634447 28 C 6.764901 9.439055 10.052729 9.151892 10.117766 29 C 6.301483 8.690582 8.869588 8.412642 9.369290 30 C 4.984971 7.537974 7.647053 7.027641 7.982919 31 C 8.198679 10.703657 11.318998 10.583013 11.549215 32 H 7.358404 6.777301 5.287404 4.628118 3.692147 33 H 7.414789 7.303670 2.668083 4.959931 4.646371 34 H 2.935185 2.589151 4.468994 2.439329 2.765484 35 H 6.156496 2.686992 4.499865 6.011494 6.322971 36 H 3.746470 5.605611 3.100951 3.329860 4.066978 37 H 2.445413 6.536588 8.110617 5.261907 6.110529 38 H 4.423785 8.104180 9.429109 7.189766 8.107640 39 H 6.777289 9.939526 11.171142 9.469062 10.413651 40 H 7.129224 9.157418 9.021916 9.036390 9.976018 41 H 4.920207 7.096002 6.724238 6.583808 7.511687 42 H 5.276450 6.509781 2.258741 3.356428 3.550297 43 H 4.720331 6.964687 3.799636 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142709 0.000000 10 N 15.690288 14.234344 13.666887 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192431 14.598434 13 C 3.609509 2.431492 1.454543 4.894486 12.337359 14 C 4.487993 2.871643 2.438829 3.775485 11.376923 15 C 4.925929 3.716170 3.271737 3.609197 10.993530 16 C 5.567455 4.213581 4.203586 4.023560 11.138038 17 C 6.151776 5.158399 5.132636 4.816371 11.375246 18 C 6.404284 5.818730 5.492179 5.078654 11.234471 19 C 5.611592 5.280376 4.688486 5.040938 11.465615 20 C 4.706002 4.194277 3.475002 4.543028 11.514171 21 C 5.781612 4.333146 3.758426 2.409430 9.954671 22 C 7.088225 5.394851 5.043146 1.300228 8.874958 23 C 9.193343 7.252290 7.176652 2.307781 7.766705 24 C 9.304810 7.565028 7.249218 1.377644 6.863799 25 C 10.633389 8.977556 8.575960 2.459426 5.388838 26 C 11.809301 10.034605 9.737890 3.740646 4.831591 27 C 13.045125 11.337279 10.973657 4.879264 3.508944 28 C 13.220986 11.686598 11.179085 5.072663 2.596050 29 C 12.191762 10.803107 10.192268 4.226013 3.509944 30 C 10.862984 9.428881 8.851617 2.840327 4.833520 31 C 14.583487 13.095672 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331528 14.509828 34 H 5.894294 4.218081 4.477548 4.119742 11.225394 35 H 7.448475 6.903203 6.570961 5.474428 10.937350 36 H 6.026703 4.879631 4.034412 2.564796 9.715331 37 H 10.052088 8.029083 8.068971 3.350892 7.730573 38 H 11.846390 9.943373 9.782218 4.094699 5.635358 39 H 13.955852 12.175941 11.877053 5.844899 3.487276 40 H 12.514668 11.283055 10.572301 4.860813 3.489031 41 H 10.086277 8.803295 8.125993 2.466312 5.652423 42 H 3.931496 3.305284 2.069411 4.941662 12.123983 43 H 4.147420 2.789977 2.085687 5.107587 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516422 0.000000 15 C 4.651661 4.123908 2.679837 1.556810 0.000000 16 C 5.054765 5.058649 3.892842 2.587048 1.483643 17 C 5.768373 5.749551 4.984889 3.820853 2.456185 18 C 6.323593 5.872426 5.296600 4.363462 2.818346 19 C 5.754439 4.920992 4.476762 3.858978 2.417108 20 C 4.815786 3.857219 3.150640 2.663621 1.473780 21 C 5.482137 4.792816 2.596565 1.471410 1.575564 22 C 6.616659 6.176474 3.879161 2.616941 2.673206 23 C 8.507462 8.404659 6.080719 4.784810 4.870154 24 C 8.802691 8.378488 6.030821 4.829510 4.730003 25 C 10.203437 9.648868 7.307352 6.184193 5.974196 26 C 11.285931 10.868857 8.483705 7.328104 7.195660 27 C 12.579606 12.061599 9.687988 8.579696 8.374971 28 C 12.891497 12.166948 9.866477 8.845752 8.518961 29 C 11.965876 11.099475 8.883880 7.933789 7.525699 30 C 10.599858 9.794768 7.556455 6.563006 6.190460 31 C 14.291728 13.506366 11.228322 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874138 4.065696 4.433465 34 H 5.149544 5.491348 4.171491 2.767694 2.225735 35 H 7.391329 6.921439 6.321634 5.349450 3.795243 36 H 5.952339 4.887294 2.759249 2.183887 2.210240 37 H 9.278939 9.327619 7.024234 5.724511 5.841908 38 H 11.210040 10.980640 8.580003 7.379453 7.366680 39 H 13.431718 13.001116 10.602615 9.474127 9.315757 40 H 12.398649 11.382414 9.272096 8.418299 7.927996 41 H 9.924909 8.984293 6.846269 5.938472 5.481018 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897865 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624842 2.650159 22 C 3.092659 4.135020 4.649204 4.579711 3.878134 23 C 4.718202 5.569413 6.307022 6.611246 6.137378 24 C 4.833700 5.573207 6.001697 6.182351 5.779599 25 C 6.094673 6.660957 6.900978 7.105824 6.849908 26 C 7.172771 7.728070 8.082181 8.395446 8.157440 27 C 8.381278 8.833872 9.055089 9.369153 9.222076 28 C 8.656474 9.010120 9.005417 9.230139 9.168020 29 C 7.798002 8.124674 7.972075 8.083553 8.035564 30 C 6.483495 6.908588 6.851657 6.937786 6.793220 31 C 10.024057 10.306625 10.218853 10.447930 10.453126 32 H 5.582336 6.220294 6.902678 6.486648 5.656847 33 H 5.540244 6.146014 6.023068 4.903305 3.887672 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727978 37 H 5.536815 6.330122 7.157630 7.569124 7.140507 38 H 7.225981 7.856090 8.393698 8.769993 8.468473 39 H 9.246999 9.701387 9.994841 10.366161 10.219184 40 H 8.292907 8.531320 8.197508 8.227245 8.255052 41 H 5.928073 6.327248 6.119174 6.070531 5.927792 42 H 4.310610 5.248960 5.263816 4.244438 2.945131 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721795 3.023001 2.507170 1.401102 27 C 7.282923 5.973921 4.406151 3.778419 2.421960 28 C 7.449928 6.306076 5.207904 4.267767 2.792789 29 C 6.488545 5.517929 4.953506 3.764531 2.421822 30 C 5.127010 4.131789 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309962 7.333522 9.053362 9.471160 10.902313 33 H 5.002880 6.454097 8.788198 8.598620 9.772770 34 H 2.964923 3.067701 4.270523 4.687963 6.036503 35 H 4.858430 5.260360 6.671379 6.278331 6.992202 36 H 1.085505 2.130841 4.485783 3.910162 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292692 4.840145 2.723315 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654642 3.406431 40 H 6.951301 6.156312 5.896645 4.634809 3.406415 41 H 4.470477 3.733074 4.038151 2.675450 2.146507 42 H 2.751656 4.144000 6.479121 6.199311 7.343154 43 H 3.081660 4.108573 6.086774 6.124487 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244606 13.629704 12.757672 11.381152 33 H 11.050489 12.173452 12.159538 11.018958 9.769892 34 H 6.968435 8.247957 8.695382 7.980227 6.649342 35 H 8.122324 8.979095 8.848425 7.833039 6.838972 36 H 6.261103 7.325505 7.309321 6.224373 4.934124 37 H 2.912927 4.246636 5.282457 5.310191 4.312047 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601350 9.716024 9.741269 8.657753 7.390729 43 H 8.486309 9.700892 9.954385 9.052040 7.739509 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092842 5.545544 6.112543 0.000000 35 H 9.976230 7.940897 7.014249 4.185934 0.000000 36 H 8.628589 6.877395 4.862719 3.975740 5.102266 37 H 6.624861 9.745706 9.765945 4.961056 7.463628 38 H 4.587227 11.773288 11.260057 6.861109 8.498269 39 H 2.673160 14.057186 13.151599 9.032954 9.902314 40 H 2.673733 13.235328 11.204442 8.595483 7.992886 41 H 4.601418 10.754046 8.888978 6.245396 6.144686 42 H 11.049362 5.193823 2.567973 4.796048 6.230223 43 H 11.315231 4.804200 3.524018 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609991 2.252503 0.000000 39 H 8.324490 4.699814 2.461205 0.000000 40 H 6.547623 6.332070 4.958371 4.300149 0.000000 41 H 4.131989 4.784566 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828645 10.682498 8.926476 43 H 3.233016 6.967308 8.513307 10.567556 9.494080 41 42 43 41 H 0.000000 42 H 6.576303 0.000000 43 H 7.116868 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968184608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000026 -0.000020 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2779 83. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000598 -0.000000245 -0.000000708 2 9 -0.000000421 0.000000151 0.000000417 3 9 -0.000000835 0.000001429 0.000000541 4 8 0.000000290 0.000000868 -0.000000689 5 1 0.000000285 0.000001220 -0.000000881 6 7 -0.000000554 0.000002670 -0.000000381 7 7 -0.000000003 0.000002035 -0.000000699 8 7 -0.000000287 0.000001898 -0.000000430 9 7 0.000000147 -0.000000566 -0.000000002 10 7 0.000000350 -0.000003448 0.000000800 11 6 -0.000000185 0.000002509 -0.000000692 12 6 -0.000000500 0.000002412 -0.000000132 13 6 -0.000000140 0.000001434 -0.000000338 14 6 0.000000079 0.000001180 -0.000000407 15 6 -0.000000373 0.000000566 0.000000031 16 6 -0.000000203 0.000000486 0.000000097 17 6 -0.000000385 0.000000516 0.000000448 18 6 -0.000000821 0.000000306 0.000000911 19 6 -0.000000934 0.000000734 0.000000908 20 6 -0.000000602 0.000001021 0.000000490 21 6 -0.000000075 0.000000395 0.000000037 22 6 0.000000235 -0.000000136 -0.000000233 23 6 0.000000708 -0.000000921 -0.000000517 24 6 0.000000433 -0.000001005 -0.000000186 25 6 0.000000427 -0.000001523 0.000000023 26 6 0.000000715 -0.000001991 -0.000000172 27 6 0.000000709 -0.000002497 0.000000012 28 6 0.000000384 -0.000002544 0.000000404 29 6 0.000000082 -0.000002062 0.000000650 30 6 0.000000107 -0.000001581 0.000000431 31 6 0.000000353 -0.000002994 0.000000717 32 1 -0.000000099 0.000002663 -0.000000843 33 1 -0.000000737 0.000002454 0.000000026 34 1 0.000000077 0.000000379 -0.000000234 35 1 -0.000000919 0.000000122 0.000001192 36 1 -0.000000217 0.000000471 0.000000092 37 1 0.000000925 -0.000001249 -0.000000774 38 1 0.000000950 -0.000002007 -0.000000502 39 1 0.000000922 -0.000002874 -0.000000130 40 1 -0.000000158 -0.000002057 0.000000961 41 1 -0.000000126 -0.000001184 0.000000594 42 1 -0.000000331 0.000001467 -0.000000118 43 1 0.000000125 0.000001496 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 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= -3.00D-11 DEPred=-2.71D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.15762617D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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=-1.901396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602462 5.320583 7.275780 2 9 0 -1.119143 7.952097 3.828803 3 9 0 3.884890 9.618815 3.853088 4 8 0 3.103368 5.632184 4.900487 5 1 0 3.261687 5.388478 3.966736 6 7 0 5.284395 7.423970 0.958195 7 7 0 4.383075 6.024201 2.473704 8 7 0 4.961324 7.076795 3.091394 9 7 0 2.044157 7.546154 8.476810 10 7 0 -0.357447 9.391262 15.466277 11 6 0 4.599612 6.279310 1.195773 12 6 0 5.489951 7.900210 2.173463 13 6 0 4.931846 7.178711 4.542063 14 6 0 3.527086 6.935586 5.058855 15 6 0 2.413305 8.014044 4.917159 16 6 0 1.054581 7.524873 4.576896 17 6 0 0.110766 8.382488 4.145535 18 6 0 0.345773 9.813738 4.261811 19 6 0 1.634925 10.188184 4.203263 20 6 0 2.660098 9.353695 4.354615 21 6 0 3.056716 7.588215 6.290876 22 6 0 2.273414 6.928333 7.355948 23 6 0 0.972409 5.537708 8.855429 24 6 0 1.307087 6.770669 9.344712 25 6 0 0.949166 7.317499 10.667127 26 6 0 0.335838 6.520294 11.642513 27 6 0 -0.003907 7.049115 12.877446 28 6 0 0.273114 8.393228 13.154179 29 6 0 0.890647 9.198561 12.191397 30 6 0 1.224779 8.659450 10.958070 31 6 0 -0.076175 8.946294 14.435021 32 1 0 4.250938 5.616877 0.416924 33 1 0 5.997910 8.817113 2.434976 34 1 0 0.823164 6.473157 4.691291 35 1 0 -0.477133 10.450483 4.581014 36 1 0 3.682841 8.380591 6.688905 37 1 0 0.394861 4.755533 9.325772 38 1 0 0.127606 5.474594 11.443629 39 1 0 -0.477683 6.429053 13.629987 40 1 0 1.103456 10.238330 12.413151 41 1 0 1.702859 9.273257 10.204043 42 1 0 5.311367 8.158827 4.820307 43 1 0 5.575014 6.403441 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826983 4.935596 4.195360 0.000000 5 H 3.702352 5.077681 4.277505 0.977930 0.000000 6 N 7.608728 7.037372 3.893118 4.848612 4.157631 7 N 5.593462 5.985606 3.882286 2.771390 1.972511 8 N 5.645823 6.187246 2.863696 2.968454 2.550570 9 N 2.567242 5.636952 5.391014 4.192290 5.145747 10 N 9.353925 11.750837 12.365895 11.736432 12.702750 11 C 6.846061 6.514232 4.327175 4.047521 3.203414 12 C 6.913804 6.813440 2.889804 4.275088 3.806545 13 C 4.691550 6.141770 2.743158 2.421475 2.515027 14 C 3.350696 4.912613 2.963379 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479863 2.918330 16 C 3.527470 2.338214 3.594320 2.807937 3.131740 17 C 4.625890 1.340982 3.982215 4.133981 4.350215 18 C 5.554432 2.408150 3.567968 5.049518 5.307782 19 C 5.756297 3.567239 2.347157 4.837311 5.073409 20 C 5.090952 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861277 3.279028 2.400294 3.206630 22 C 1.743978 4.999830 4.701657 2.897950 3.851570 23 C 1.714468 5.955740 7.082471 4.493493 5.400221 24 C 2.543713 6.140653 6.701861 4.926856 5.886726 25 C 3.989448 7.172398 7.768247 6.382398 7.346027 26 C 4.702340 8.075959 9.103393 7.341858 8.292114 27 C 6.078397 9.161718 10.157025 8.677254 9.634447 28 C 6.764901 9.439047 10.052725 9.151892 10.117766 29 C 6.301482 8.690565 8.869583 8.412642 9.369291 30 C 4.984971 7.537956 7.647048 7.027642 7.982919 31 C 8.198679 10.703648 11.318995 10.583013 11.549215 32 H 7.358404 6.777310 5.287411 4.628119 3.692147 33 H 7.414787 7.303660 2.668075 4.959928 4.646368 34 H 2.935186 2.589152 4.468994 2.439330 2.765484 35 H 6.156488 2.686992 4.499865 6.011493 6.322974 36 H 3.746471 5.605608 3.100948 3.329860 4.066978 37 H 2.445413 6.536582 8.110615 5.261908 6.110529 38 H 4.423786 8.104196 9.429108 7.189764 8.107639 39 H 6.777290 9.939535 11.171141 9.469060 10.413650 40 H 7.129223 9.157393 9.021910 9.036391 9.976019 41 H 4.920207 7.095975 6.724233 6.583810 7.511688 42 H 5.276452 6.509783 2.258742 3.356428 3.550296 43 H 4.720333 6.964689 3.799637 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619982 6.142709 0.000000 10 N 15.690286 14.234346 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192429 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487991 2.871645 2.438828 3.775485 11.376923 15 C 4.925925 3.716173 3.271736 3.609198 10.993530 16 C 5.567450 4.213586 4.203586 4.023561 11.138036 17 C 6.151775 5.158407 5.132637 4.816368 11.375238 18 C 6.404285 5.818739 5.492181 5.078647 11.234458 19 C 5.611593 5.280384 4.688489 5.040932 11.465606 20 C 4.706001 4.194283 3.475003 4.543026 11.514166 21 C 5.781610 4.333148 3.758426 2.409430 9.954671 22 C 7.088223 5.394852 5.043146 1.300228 8.874958 23 C 9.193341 7.252292 7.176652 2.307781 7.766705 24 C 9.304808 7.565030 7.249218 1.377644 6.863799 25 C 10.633387 8.977557 8.575960 2.459426 5.388838 26 C 11.809298 10.034605 9.737888 3.740645 4.831591 27 C 13.045122 11.337280 10.973655 4.879264 3.508944 28 C 13.220984 11.686600 11.179086 5.072663 2.596050 29 C 12.191761 10.803110 10.192270 4.226014 3.509944 30 C 10.862983 9.428883 8.851619 2.840328 4.833520 31 C 14.583485 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576348 16.185370 33 H 2.151938 3.226384 2.129343 7.331525 14.509824 34 H 5.894288 4.218082 4.477546 4.119745 11.225395 35 H 7.448476 6.903212 6.570963 5.474418 10.937331 36 H 6.026702 4.879634 4.034413 2.564796 9.715331 37 H 10.052086 8.029084 8.068972 3.350892 7.730573 38 H 11.846386 9.943372 9.782214 4.094697 5.635359 39 H 13.955849 12.175941 11.877050 5.844897 3.487276 40 H 12.514668 11.283058 10.572304 4.860814 3.489031 41 H 10.086277 8.803299 8.125997 2.466314 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123985 43 H 4.147421 2.789974 2.085687 5.107587 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651661 4.123902 2.679836 1.556810 0.000000 16 C 5.054766 5.058643 3.892842 2.587049 1.483643 17 C 5.768379 5.749547 4.984890 3.820854 2.456185 18 C 6.323600 5.872423 5.296600 4.363461 2.818345 19 C 5.754447 4.920990 4.476763 3.858977 2.417108 20 C 4.815791 3.857215 3.150640 2.663621 1.473781 21 C 5.482138 4.792814 2.596565 1.471410 1.575565 22 C 6.616660 6.176472 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080720 4.784811 4.870153 24 C 8.802691 8.378486 6.030822 4.829510 4.730003 25 C 10.203438 9.648866 7.307353 6.184193 5.974196 26 C 11.285931 10.868853 8.483702 7.328103 7.195662 27 C 12.579606 12.061596 9.687986 8.579695 8.374973 28 C 12.891497 12.166946 9.866477 8.845752 8.518961 29 C 11.965876 11.099474 8.883884 7.933790 7.525697 30 C 10.599859 9.794767 7.556460 6.563007 6.190457 31 C 14.291728 13.506364 11.228324 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879598 5.419909 33 H 3.151397 1.080335 2.874138 4.065692 4.433457 34 H 5.149542 5.491342 4.171491 2.767695 2.225735 35 H 7.391337 6.921436 6.321634 5.349448 3.795242 36 H 5.952340 4.887292 2.759250 2.183887 2.210240 37 H 9.278939 9.327617 7.024236 5.724512 5.841907 38 H 11.210038 10.980634 8.579997 7.379451 7.366684 39 H 13.431717 13.001112 10.602611 9.474126 9.315760 40 H 12.398650 11.382414 9.272102 8.418300 7.927992 41 H 9.924910 8.984294 6.846277 5.938474 5.481013 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897863 3.170905 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052070 3.624839 2.650158 22 C 3.092660 4.135018 4.649198 4.579708 3.878132 23 C 4.718201 5.569408 6.307014 6.611241 6.137376 24 C 4.833700 5.573203 6.001689 6.182345 5.779597 25 C 6.094672 6.660952 6.900968 7.105817 6.849905 26 C 7.172777 7.728073 8.082180 8.395445 8.157440 27 C 8.381282 8.833873 9.055086 9.369151 9.222075 28 C 8.656472 9.010113 9.005405 9.230130 9.168016 29 C 7.797995 8.124659 7.972055 8.083538 8.035557 30 C 6.483488 6.908573 6.851636 6.937771 6.793213 31 C 10.024055 10.306617 10.218840 10.447920 10.453122 32 H 5.582339 6.220303 6.902689 6.486658 5.656853 33 H 5.540235 6.146005 6.023059 4.903296 3.887663 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368148 3.693206 2.727975 37 H 5.536813 6.330116 7.157621 7.569118 7.140504 38 H 7.225991 7.856100 8.393704 8.769997 8.468475 39 H 9.247006 9.701393 9.994843 10.366162 10.219185 40 H 8.292896 8.531299 8.197481 8.227225 8.255042 41 H 5.928060 6.327224 6.119144 6.070508 5.927781 42 H 4.310611 5.248961 5.263817 4.244438 2.945132 43 H 4.673816 5.869446 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488545 5.517930 4.953505 3.764531 2.421821 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309964 7.333523 9.053363 9.471161 10.902315 33 H 5.002877 6.454093 8.788195 8.598616 9.772766 34 H 2.964925 3.067704 4.270525 4.687966 6.036506 35 H 4.858425 5.260352 6.671368 6.278319 6.992188 36 H 1.085505 2.130842 4.485784 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292690 4.840143 2.723317 2.734308 2.161993 39 H 8.227891 6.868871 5.068892 4.654641 3.406431 40 H 6.951301 6.156313 5.896644 4.634809 3.406415 41 H 4.470478 3.733075 4.038149 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199313 7.343155 43 H 3.081660 4.108574 6.086776 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923004 13.244607 13.629705 12.757673 11.381153 33 H 11.050483 12.173447 12.159534 11.018956 9.769891 34 H 6.968444 8.247964 8.695384 7.980224 6.649338 35 H 8.122320 8.979089 8.848408 7.833011 6.838944 36 H 6.261100 7.325502 7.309321 6.224375 4.934126 37 H 2.912929 4.246637 5.282456 5.310189 4.312045 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601348 9.716022 9.741271 8.657758 7.390734 43 H 8.486305 9.700889 9.954387 9.052047 7.739516 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092844 5.545544 6.112534 0.000000 35 H 9.976212 7.940909 7.014239 4.185934 0.000000 36 H 8.628589 6.877397 4.862716 3.975741 5.102258 37 H 6.624861 9.745707 9.765943 4.961057 7.463615 38 H 4.587228 11.773288 11.260050 6.861122 8.498274 39 H 2.673161 14.057187 13.151593 9.032964 9.902314 40 H 2.673733 13.235329 11.204442 8.595476 7.992849 41 H 4.601418 10.754047 8.888978 6.245387 6.144647 42 H 11.049364 5.193823 2.567973 4.796049 6.230222 43 H 11.315234 4.804198 3.524022 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609986 2.252508 0.000000 39 H 8.324487 4.699817 2.461205 0.000000 40 H 6.547627 6.332068 4.958371 4.300149 0.000000 41 H 4.131995 4.784564 4.295095 4.957958 2.484111 42 H 2.488560 7.486898 8.828640 10.682494 8.926485 43 H 3.233018 6.967311 8.513298 10.567550 9.494091 41 42 43 41 H 0.000000 42 H 6.576313 0.000000 43 H 7.116881 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969930808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000014 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3308 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3118 1081. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000628 -0.000000276 -0.000000677 2 9 -0.000000321 0.000000218 0.000000444 3 9 -0.000000737 0.000001437 0.000000438 4 8 0.000000324 0.000000909 -0.000000751 5 1 0.000000268 0.000001271 -0.000000770 6 7 -0.000000467 0.000002765 -0.000000282 7 7 -0.000000073 0.000001978 -0.000000707 8 7 -0.000000204 0.000001994 -0.000000436 9 7 0.000000160 -0.000000512 -0.000000003 10 7 0.000000353 -0.000003431 0.000000840 11 6 -0.000000167 0.000002559 -0.000000671 12 6 -0.000000515 0.000002364 -0.000000352 13 6 -0.000000064 0.000001520 -0.000000448 14 6 -0.000000123 0.000000641 -0.000000229 15 6 -0.000000258 0.000000957 0.000000222 16 6 -0.000000159 0.000000442 0.000000083 17 6 -0.000000542 0.000000250 0.000000442 18 6 -0.000000796 0.000000565 0.000000854 19 6 -0.000000898 0.000000717 0.000000899 20 6 -0.000000773 0.000000899 0.000000602 21 6 -0.000000021 0.000000485 -0.000000235 22 6 0.000000151 -0.000000104 -0.000000210 23 6 0.000000687 -0.000000976 -0.000000551 24 6 0.000000430 -0.000001005 -0.000000211 25 6 0.000000406 -0.000001567 0.000000017 26 6 0.000000691 -0.000002022 -0.000000193 27 6 0.000000629 -0.000002668 -0.000000042 28 6 0.000000391 -0.000002473 0.000000444 29 6 0.000000192 -0.000001997 0.000000530 30 6 0.000000143 -0.000001534 0.000000447 31 6 0.000000322 -0.000003002 0.000000763 32 1 -0.000000131 0.000002635 -0.000000817 33 1 -0.000000713 0.000002388 0.000000058 34 1 0.000000064 0.000000404 -0.000000234 35 1 -0.000000965 0.000000068 0.000001152 36 1 -0.000000220 0.000000422 0.000000148 37 1 0.000000966 -0.000001221 -0.000000760 38 1 0.000000927 -0.000001957 -0.000000509 39 1 0.000000881 -0.000002846 -0.000000118 40 1 -0.000000123 -0.000002069 0.000001003 41 1 -0.000000091 -0.000001221 0.000000623 42 1 -0.000000349 0.000001491 -0.000000101 43 1 0.000000098 0.000001506 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000050 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= 2.50D-11 DEPred=-1.90D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.41741747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60718 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00001 0.00001 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00001 -0.00001 2.97738 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87399 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00090 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 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0.00001 1.18586 D78 -1.96861 -0.00000 0.00000 0.00000 0.00000 -1.96861 D79 -2.74629 -0.00000 0.00000 0.00001 0.00001 -2.74628 D80 0.38243 -0.00000 0.00000 0.00001 0.00001 0.38244 D81 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D83 -3.12598 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D84 0.00760 -0.00000 0.00000 -0.00001 -0.00001 0.00759 D85 -3.01276 -0.00000 0.00000 -0.00010 -0.00010 -3.01286 D86 0.12965 -0.00000 0.00000 -0.00010 -0.00010 0.12956 D87 0.13718 -0.00000 0.00000 -0.00011 -0.00011 0.13707 D88 -3.00359 -0.00000 0.00000 -0.00011 -0.00011 -3.00370 D89 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01756 -0.00000 0.00000 -0.00001 -0.00001 0.01755 D91 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00001 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-5.377897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602484 5.320579 7.275794 2 9 0 -1.119150 7.952028 3.828775 3 9 0 3.884857 9.618816 3.853067 4 8 0 3.103379 5.632188 4.900493 5 1 0 3.261697 5.388485 3.966742 6 7 0 5.284420 7.423983 0.958201 7 7 0 4.383068 6.024230 2.473706 8 7 0 4.961327 7.076818 3.091399 9 7 0 2.044149 7.546162 8.476811 10 7 0 -0.357420 9.391259 15.466294 11 6 0 4.599619 6.279334 1.195776 12 6 0 5.489973 7.900222 2.173469 13 6 0 4.931839 7.178737 4.542067 14 6 0 3.527081 6.935593 5.058858 15 6 0 2.413289 8.014044 4.917161 16 6 0 1.054573 7.524850 4.576897 17 6 0 0.110750 8.382443 4.145508 18 6 0 0.345735 9.813700 4.261756 19 6 0 1.634883 10.188160 4.203217 20 6 0 2.660066 9.353689 4.354594 21 6 0 3.056705 7.588226 6.290874 22 6 0 2.273411 6.928340 7.355952 23 6 0 0.972431 5.537703 8.855443 24 6 0 1.307090 6.770672 9.344719 25 6 0 0.949169 7.317501 10.667134 26 6 0 0.335747 6.520323 11.642485 27 6 0 -0.003991 7.049143 12.877419 28 6 0 0.273129 8.393228 13.154191 29 6 0 0.890752 9.198534 12.191444 30 6 0 1.224878 8.659425 10.958115 31 6 0 -0.076153 8.946292 14.435036 32 1 0 4.250940 5.616902 0.416928 33 1 0 5.997946 8.817117 2.434986 34 1 0 0.823167 6.473134 4.691313 35 1 0 -0.477186 10.450437 4.580931 36 1 0 3.682827 8.380605 6.688903 37 1 0 0.394905 4.755517 9.325794 38 1 0 0.127430 5.474647 11.443569 39 1 0 -0.477840 6.429104 13.629932 40 1 0 1.103637 10.238282 12.413228 41 1 0 1.703027 9.273211 10.204116 42 1 0 5.311343 8.158860 4.820311 43 1 0 5.575017 6.403479 4.967589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119937 0.000000 3 F 5.949717 5.274358 0.000000 4 O 2.826984 4.935585 4.195357 0.000000 5 H 3.702354 5.077658 4.277494 0.977930 0.000000 6 N 7.608742 7.037382 3.893112 4.848622 4.157642 7 N 5.593462 5.985568 3.882254 2.771389 1.972512 8 N 5.645827 6.187238 2.863683 2.968459 2.550576 9 N 2.567242 5.636970 5.391022 4.192293 5.145748 10 N 9.353926 11.750892 12.365910 11.736434 12.702752 11 C 6.846068 6.514208 4.327149 4.047525 3.203420 12 C 6.913816 6.813459 2.889811 4.275099 3.806556 13 C 4.691548 6.141762 2.743152 2.421477 2.515031 14 C 3.350694 4.912608 2.963380 1.379662 1.912248 15 C 3.670873 3.696831 2.423448 2.479867 2.918331 16 C 3.527472 2.338213 3.594319 2.807934 3.131732 17 C 4.625902 1.340981 3.982214 4.133973 4.350196 18 C 5.554455 2.408149 3.567967 5.049518 5.307767 19 C 5.756311 3.567238 2.347156 4.837309 5.073394 20 C 5.090959 4.064925 1.349790 3.787361 4.029297 21 C 2.868282 4.861281 3.279030 2.400296 3.206630 22 C 1.743979 4.999839 4.701662 2.897953 3.851572 23 C 1.714468 5.955759 7.082477 4.493495 5.400222 24 C 2.543713 6.140675 6.701869 4.926859 5.886728 25 C 3.989449 7.172428 7.768258 6.382401 7.346029 26 C 4.702339 8.075925 9.103399 7.341867 8.292120 27 C 6.078396 9.161700 10.157032 8.677261 9.634452 28 C 6.764902 9.439093 10.052739 9.151895 10.117769 29 C 6.301485 8.690669 8.869602 8.412640 9.369289 30 C 4.984974 7.538062 7.647067 7.027639 7.982918 31 C 8.198680 10.703699 11.319009 10.583015 11.549217 32 H 7.358408 6.777269 5.287379 4.628119 3.692148 33 H 7.414801 7.303703 2.668112 4.959941 4.646381 34 H 2.935177 2.589150 4.468995 2.439327 2.765483 35 H 6.156521 2.686988 4.499866 6.011497 6.322961 36 H 3.746468 5.605622 3.100960 3.329860 4.066976 37 H 2.445413 6.536610 8.110622 5.261908 6.110531 38 H 4.423784 8.104102 9.429110 7.189779 8.107650 39 H 6.777289 9.939480 11.171145 9.469071 10.413658 40 H 7.129227 9.157542 9.021934 9.036385 9.976015 41 H 4.920210 7.096138 6.724258 6.583801 7.511683 42 H 5.276445 6.509775 2.258738 3.356428 3.550298 43 H 4.720329 6.964681 3.799632 2.590055 2.717234 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188028 6.619977 6.142710 0.000000 10 N 15.690293 14.234340 13.666885 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192440 14.598438 13 C 3.609509 2.431492 1.454543 4.894484 12.337351 14 C 4.488001 2.871638 2.438832 3.775485 11.376922 15 C 4.925945 3.716162 3.271742 3.609196 10.993533 16 C 5.567472 4.213568 4.203589 4.023561 11.138050 17 C 6.151784 5.158371 5.132631 4.816387 11.375284 18 C 6.404282 5.818699 5.492171 5.078684 11.234525 19 C 5.611589 5.280345 4.688477 5.040958 11.465654 20 C 4.706006 4.194254 3.474997 4.543036 11.514187 21 C 5.781617 4.333139 3.758426 2.409432 9.954672 22 C 7.088234 5.394848 5.043149 1.300228 8.874959 23 C 9.193353 7.252291 7.176655 2.307781 7.766708 24 C 9.304819 7.565027 7.249220 1.377644 6.863800 25 C 10.633397 8.977554 8.575961 2.459427 5.388839 26 C 11.809313 10.034611 9.737902 3.740651 4.831591 27 C 13.045136 11.337283 10.973666 4.879268 3.508944 28 C 13.220993 11.686595 11.179084 5.072663 2.596050 29 C 12.191764 10.803097 10.192256 4.226009 3.509945 30 C 10.862987 9.428871 8.851606 2.840321 4.833521 31 C 14.583493 13.095668 12.551862 6.477382 1.157843 32 H 2.150952 2.100883 3.128705 8.576345 16.185368 33 H 2.151938 3.226383 2.129342 7.331541 14.509834 34 H 5.894321 4.218079 4.477558 4.119731 11.225394 35 H 7.448470 6.903171 6.570954 5.474470 10.937428 36 H 6.026706 4.879624 4.034410 2.564795 9.715328 37 H 10.052099 8.029084 8.068974 3.350892 7.730577 38 H 11.846409 9.943386 9.782242 4.094708 5.635357 39 H 13.955866 12.175949 11.877069 5.844904 3.487275 40 H 12.514667 11.283040 10.572281 4.860807 3.489032 41 H 10.086276 8.803279 8.125970 2.466301 5.652424 42 H 3.931496 3.305283 2.069411 4.941655 12.123970 43 H 4.147418 2.789987 2.085688 5.107583 12.423503 11 12 13 14 15 11 C 0.000000 12 C 2.091863 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620624 1.516422 0.000000 15 C 4.651662 4.123928 2.679837 1.556813 0.000000 16 C 5.054764 5.058670 3.892840 2.587046 1.483644 17 C 5.768356 5.749567 4.984884 3.820851 2.456186 18 C 6.323567 5.872437 5.296598 4.363466 2.818349 19 C 5.754414 4.921001 4.476758 3.858980 2.417108 20 C 4.815771 3.857233 3.150637 2.663623 1.473780 21 C 5.482135 4.792824 2.596562 1.471410 1.575562 22 C 6.616661 6.176484 3.879160 2.616941 2.673205 23 C 8.507467 8.404669 6.080717 4.784809 4.870155 24 C 8.802694 8.378497 6.030820 4.829510 4.730003 25 C 10.203440 9.648876 7.307350 6.184193 5.974196 26 C 11.285937 10.868874 8.483719 7.328110 7.195649 27 C 12.579611 12.061614 9.687998 8.579701 8.374963 28 C 12.891499 12.166954 9.866471 8.845752 8.518963 29 C 11.965874 11.099472 8.883858 7.933783 7.525712 30 C 10.599857 9.794765 7.556432 6.563000 6.190474 31 C 14.291728 13.506370 11.228316 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879593 5.419902 33 H 3.151397 1.080335 2.874137 4.065711 4.433495 34 H 5.149555 5.491374 4.171491 2.767690 2.225736 35 H 7.391300 6.921449 6.321636 5.349458 3.795248 36 H 5.952335 4.887299 2.759243 2.183887 2.210241 37 H 9.278945 9.327628 7.024230 5.724509 5.841911 38 H 11.210051 10.980666 8.580034 7.379466 7.366661 39 H 13.431725 13.001136 10.602635 9.474135 9.315742 40 H 12.398644 11.382404 9.272061 8.418289 7.928017 41 H 9.924904 8.984283 6.846228 5.938460 5.481046 42 H 4.144444 2.665440 1.087237 2.176437 2.903286 43 H 3.897869 3.170896 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416733 1.455070 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443701 2.736065 2.361431 1.330510 0.000000 21 C 2.636335 3.729883 4.052087 3.624851 2.650163 22 C 3.092658 4.135029 4.649224 4.579725 3.878140 23 C 4.718204 5.569427 6.307048 6.611263 6.137386 24 C 4.833702 5.573224 6.001728 6.182371 5.779608 25 C 6.094677 6.660980 6.901015 7.105850 6.849919 26 C 7.172748 7.728051 8.082177 8.395444 8.157436 27 C 8.381260 8.833862 9.055095 9.369158 9.222076 28 C 8.656483 9.010152 9.005466 9.230173 9.168034 29 C 7.798037 8.124746 7.972166 8.083617 8.035594 30 C 6.483533 6.908662 6.851750 6.937851 6.793251 31 C 10.024068 10.306660 10.218905 10.447966 10.453142 32 H 5.582327 6.220265 6.902639 6.486612 5.656825 33 H 5.540277 6.146048 6.023101 4.903338 3.887705 34 H 1.082934 2.109715 3.401740 3.833867 3.432954 35 H 3.302327 2.193596 1.088351 2.161548 3.331131 36 H 3.478592 4.385042 4.368179 3.693233 2.727990 37 H 5.536821 6.330142 7.157661 7.569144 7.140516 38 H 7.225933 7.856032 8.393657 8.769966 8.468457 39 H 9.246966 9.701354 9.994823 10.366150 10.219175 40 H 8.292961 8.531422 8.197633 8.227334 8.255093 41 H 5.928140 6.327364 6.119315 6.070631 5.927841 42 H 4.310604 5.248954 5.263814 4.244434 2.945128 43 H 4.673813 5.869441 6.282770 5.516587 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613241 2.216716 1.368065 0.000000 25 C 4.864838 3.587338 2.539773 1.475097 0.000000 26 C 6.097849 4.721799 3.022997 2.507171 1.401102 27 C 7.282928 5.973923 4.406149 3.778419 2.421960 28 C 7.449929 6.306077 5.207906 4.267768 2.792789 29 C 6.488542 5.517927 4.953511 3.764532 2.421822 30 C 5.127006 4.131786 3.772282 2.485396 1.400516 31 C 8.830997 7.726967 6.621923 5.705963 4.230997 32 H 6.309957 7.333521 9.053365 9.471161 10.902314 33 H 5.002894 6.454110 8.788209 8.598632 9.772781 34 H 2.964914 3.067690 4.270514 4.687953 6.036495 35 H 4.858451 5.260389 6.671417 6.278375 6.992256 36 H 1.085505 2.130840 4.485781 3.910162 4.942610 37 H 4.931547 3.482847 1.080083 2.212078 2.944514 38 H 6.292704 4.840152 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951294 6.156309 5.896652 4.634810 3.406416 41 H 4.470467 3.733068 4.038157 2.675449 2.146507 42 H 2.751650 4.143994 6.479114 6.199305 7.343146 43 H 3.081656 4.108571 6.086771 6.124483 7.397210 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399987 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244606 13.629704 12.757671 11.381152 33 H 11.050510 12.173471 12.159546 11.018956 9.769891 34 H 6.968400 8.247928 8.695379 7.980248 6.649365 35 H 8.122327 8.979111 8.848495 7.833162 6.839095 36 H 6.261114 7.325513 7.309319 6.224359 4.934108 37 H 2.912918 4.246632 5.282461 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601361 9.716031 9.741257 8.657722 7.390697 43 H 8.486332 9.700908 9.954374 9.052003 7.739471 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450374 4.167248 0.000000 34 H 10.092841 5.545550 6.112577 0.000000 35 H 9.976305 7.940853 7.014282 4.185934 0.000000 36 H 8.628586 6.877389 4.862729 3.975735 5.102299 37 H 6.624865 9.745711 9.765956 4.961052 7.463671 38 H 4.587226 11.773290 11.260090 6.861049 8.498226 39 H 2.673159 14.057187 13.151624 9.032911 9.902300 40 H 2.673734 13.235327 11.204431 8.595521 7.993053 41 H 4.601418 10.754045 8.888966 6.245445 6.144868 42 H 11.049349 5.193821 2.567975 4.796044 6.230224 43 H 11.315219 4.804206 3.524003 4.760384 7.290853 36 37 38 39 40 36 H 0.000000 37 H 5.559216 0.000000 38 H 6.610014 2.252478 0.000000 39 H 8.324505 4.699806 2.461204 0.000000 40 H 6.547601 6.332082 4.958371 4.300149 0.000000 41 H 4.131957 4.784578 4.295095 4.957958 2.484111 42 H 2.488549 7.486888 8.828675 10.682515 8.926432 43 H 3.233007 6.967301 8.513357 10.567588 9.494024 41 42 43 41 H 0.000000 42 H 6.576251 0.000000 43 H 7.116802 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3959238320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000077 -0.000059 0.000037 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1943 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2881 1789. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000556 -0.000000214 -0.000000792 2 9 -0.000000768 -0.000000069 0.000000292 3 9 -0.000001199 0.000001367 0.000000808 4 8 0.000000157 0.000000434 -0.000000664 5 1 0.000000267 0.000001168 -0.000001013 6 7 -0.000000625 0.000002538 -0.000000509 7 7 -0.000000061 0.000002168 -0.000000620 8 7 -0.000000494 0.000001719 -0.000000704 9 7 0.000000101 -0.000000661 -0.000000047 10 7 0.000000406 -0.000003575 0.000000569 11 6 -0.000000329 0.000002151 -0.000000599 12 6 -0.000000396 0.000002592 0.000000614 13 6 -0.000000172 0.000001198 -0.000000072 14 6 0.000000645 0.000002781 -0.000000878 15 6 -0.000000867 -0.000000624 -0.000000526 16 6 -0.000000382 0.000000561 0.000000168 17 6 0.000000019 0.000001200 0.000000555 18 6 -0.000000966 -0.000000550 0.000001029 19 6 -0.000000963 0.000001058 0.000000719 20 6 0.000000150 0.000001389 0.000000363 21 6 -0.000000257 0.000000145 0.000001103 22 6 0.000000492 -0.000000127 -0.000000374 23 6 0.000000796 -0.000000788 -0.000000496 24 6 0.000000488 -0.000001019 -0.000000296 25 6 0.000000440 -0.000001365 0.000000195 26 6 0.000000737 -0.000001899 -0.000000258 27 6 0.000000833 -0.000002095 0.000000105 28 6 0.000000424 -0.000002824 0.000000141 29 6 -0.000000104 -0.000002135 0.000001030 30 6 0.000000087 -0.000001829 0.000000307 31 6 0.000000301 -0.000002752 0.000000944 32 1 -0.000000027 0.000002735 -0.000001007 33 1 -0.000000813 0.000002595 -0.000000090 34 1 0.000000152 0.000000378 -0.000000260 35 1 -0.000000808 0.000000355 0.000001307 36 1 -0.000000246 0.000000652 -0.000000167 37 1 0.000000859 -0.000001330 -0.000000822 38 1 0.000000927 -0.000002109 -0.000000505 39 1 0.000000910 -0.000002937 -0.000000157 40 1 -0.000000153 -0.000002046 0.000000908 41 1 -0.000000119 -0.000001100 0.000000559 42 1 -0.000000223 0.000001468 -0.000000137 43 1 0.000000225 0.000001397 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000819 RMS 0.000000151 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= 1.32D-11 DEPred=-5.38D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17870 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.29922382D-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: 0.46421 0.53579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60718 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 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0.00000 -0.00000 0.00000 0.00732 D92 -3.12486 -0.00000 0.00001 -0.00000 0.00001 -3.12486 D93 3.13499 -0.00000 -0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.849475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602474 5.320581 7.275786 2 9 0 -1.119149 7.952063 3.828797 3 9 0 3.884871 9.618817 3.853077 4 8 0 3.103376 5.632185 4.900490 5 1 0 3.261696 5.388480 3.966739 6 7 0 5.284404 7.423976 0.958196 7 7 0 4.383076 6.024212 2.473705 8 7 0 4.961326 7.076807 3.091395 9 7 0 2.044156 7.546157 8.476810 10 7 0 -0.357438 9.391264 15.466281 11 6 0 4.599617 6.279319 1.195774 12 6 0 5.489957 7.900218 2.173464 13 6 0 4.931844 7.178724 4.542064 14 6 0 3.527085 6.935590 5.058855 15 6 0 2.413298 8.014042 4.917159 16 6 0 1.054578 7.524860 4.576897 17 6 0 0.110757 8.382465 4.145528 18 6 0 0.345754 9.813718 4.261795 19 6 0 1.634902 10.188172 4.203247 20 6 0 2.660082 9.353692 4.354606 21 6 0 3.056712 7.588219 6.290875 22 6 0 2.273415 6.928335 7.355950 23 6 0 0.972420 5.537705 8.855434 24 6 0 1.307090 6.770670 9.344715 25 6 0 0.949168 7.317499 10.667129 26 6 0 0.335789 6.520310 11.642497 27 6 0 -0.003953 7.049131 12.877430 28 6 0 0.273120 8.393229 13.154182 29 6 0 0.890702 9.198547 12.191420 30 6 0 1.224832 8.659436 10.958092 31 6 0 -0.076167 8.946295 14.435026 32 1 0 4.250944 5.616885 0.416926 33 1 0 5.997919 8.817120 2.434978 34 1 0 0.823167 6.473144 4.691299 35 1 0 -0.477159 10.450458 4.580989 36 1 0 3.682834 8.380599 6.688903 37 1 0 0.394882 4.755526 9.325781 38 1 0 0.127512 5.474622 11.443596 39 1 0 -0.477769 6.429082 13.629955 40 1 0 1.103551 10.238305 12.413189 41 1 0 1.702950 9.273232 10.204080 42 1 0 5.311356 8.158845 4.820307 43 1 0 5.575018 6.403461 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826984 4.935593 4.195359 0.000000 5 H 3.702353 5.077675 4.277501 0.977930 0.000000 6 N 7.608734 7.037380 3.893116 4.848616 4.157635 7 N 5.593463 5.985596 3.882275 2.771390 1.972511 8 N 5.645825 6.187245 2.863692 2.968456 2.550572 9 N 2.567242 5.636957 5.391017 4.192291 5.145747 10 N 9.353926 11.750853 12.365900 11.736433 12.702751 11 C 6.846064 6.514228 4.327166 4.047522 3.203416 12 C 6.913808 6.813449 2.889807 4.275092 3.806549 13 C 4.691550 6.141768 2.743156 2.421476 2.515028 14 C 3.350696 4.912612 2.963380 1.379664 1.912249 15 C 3.670871 3.696830 2.423448 2.479864 2.918330 16 C 3.527469 2.338213 3.594319 2.807936 3.131738 17 C 4.625891 1.340981 3.982215 4.133979 4.350210 18 C 5.554437 2.408149 3.567967 5.049518 5.307778 19 C 5.756300 3.567239 2.347157 4.837311 5.073404 20 C 5.090954 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279029 2.400295 3.206630 22 C 1.743979 4.999832 4.701659 2.897951 3.851571 23 C 1.714468 5.955743 7.082473 4.493494 5.400221 24 C 2.543713 6.140658 6.701864 4.926858 5.886727 25 C 3.989449 7.172405 7.768251 6.382400 7.346028 26 C 4.702340 8.075931 9.103394 7.341863 8.292118 27 C 6.078397 9.161698 10.157026 8.677258 9.634450 28 C 6.764902 9.439060 10.052730 9.151894 10.117767 29 C 6.301484 8.690609 8.869590 8.412641 9.369290 30 C 4.984972 7.538002 7.647056 7.027640 7.982918 31 C 8.198680 10.703663 11.318999 10.583014 11.549216 32 H 7.358406 6.777301 5.287400 4.628119 3.692147 33 H 7.414792 7.303677 2.668088 4.959932 4.646373 34 H 2.935182 2.589151 4.468994 2.439329 2.765484 35 H 6.156496 2.686991 4.499865 6.011494 6.322970 36 H 3.746470 5.605612 3.100953 3.329860 4.066978 37 H 2.445413 6.536587 8.110617 5.261908 6.110530 38 H 4.423786 8.104137 9.429108 7.189773 8.107645 39 H 6.777290 9.939494 11.171141 9.469066 10.413654 40 H 7.129225 9.157461 9.021919 9.036387 9.976017 41 H 4.920208 7.096053 6.724243 6.583805 7.511685 42 H 5.276450 6.509780 2.258741 3.356428 3.550297 43 H 4.720332 6.964687 3.799636 2.590054 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619980 6.142709 0.000000 10 N 15.690288 14.234344 13.666886 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192432 14.598433 13 C 3.609509 2.431492 1.454543 4.894485 12.337356 14 C 4.487995 2.871643 2.438829 3.775485 11.376923 15 C 4.925933 3.716169 3.271738 3.609197 10.993530 16 C 5.567460 4.213580 4.203588 4.023561 11.138040 17 C 6.151781 5.158397 5.132637 4.816374 11.375252 18 C 6.404288 5.818727 5.492179 5.078658 11.234477 19 C 5.611595 5.280372 4.688486 5.040940 11.465619 20 C 4.706004 4.194274 3.475001 4.543029 11.514172 21 C 5.781613 4.333145 3.758426 2.409430 9.954671 22 C 7.088227 5.394851 5.043147 1.300228 8.874959 23 C 9.193345 7.252292 7.176653 2.307781 7.766707 24 C 9.304812 7.565029 7.249218 1.377644 6.863799 25 C 10.633390 8.977556 8.575960 2.459426 5.388838 26 C 11.809305 10.034609 9.737896 3.740648 4.831591 27 C 13.045128 11.337282 10.973661 4.879266 3.508944 28 C 13.220987 11.686598 11.179085 5.072663 2.596050 29 C 12.191761 10.803104 10.192262 4.226011 3.509945 30 C 10.862983 9.428878 8.851611 2.840324 4.833521 31 C 14.583488 13.095671 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331530 14.509827 34 H 5.894300 4.218081 4.477550 4.119742 11.225396 35 H 7.448478 6.903200 6.570961 5.474433 10.937359 36 H 6.026703 4.879630 4.034412 2.564795 9.715329 37 H 10.052091 8.029084 8.068973 3.350892 7.730576 38 H 11.846397 9.943380 9.782229 4.094703 5.635358 39 H 13.955857 12.175946 11.877060 5.844901 3.487276 40 H 12.514665 11.283049 10.572291 4.860810 3.489032 41 H 10.086274 8.803289 8.125982 2.466307 5.652424 42 H 3.931496 3.305284 2.069411 4.941660 12.123979 43 H 4.147419 2.789978 2.085687 5.107585 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620616 1.516422 0.000000 15 C 4.651662 4.123912 2.679837 1.556811 0.000000 16 C 5.054767 5.058653 3.892842 2.587048 1.483644 17 C 5.768374 5.749556 4.984888 3.820853 2.456185 18 C 6.323592 5.872430 5.296600 4.363462 2.818346 19 C 5.754438 4.920996 4.476761 3.858978 2.417108 20 C 4.815785 3.857222 3.150639 2.663622 1.473780 21 C 5.482137 4.792817 2.596564 1.471410 1.575564 22 C 6.616661 6.176476 3.879161 2.616941 2.673206 23 C 8.507464 8.404662 6.080719 4.784810 4.870153 24 C 8.802692 8.378490 6.030821 4.829510 4.730003 25 C 10.203439 9.648869 7.307352 6.184193 5.974195 26 C 11.285934 10.868862 8.483712 7.328107 7.195655 27 C 12.579608 12.061604 9.687993 8.579699 8.374967 28 C 12.891498 12.166948 9.866475 8.845752 8.518962 29 C 11.965875 11.099470 8.883871 7.933786 7.525704 30 C 10.599858 9.794764 7.556445 6.563003 6.190466 31 C 14.291728 13.506366 11.228320 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065699 4.433470 34 H 5.149547 5.491353 4.171491 2.767694 2.225735 35 H 7.391328 6.921443 6.321635 5.349451 3.795243 36 H 5.952338 4.887295 2.759247 2.183887 2.210240 37 H 9.278941 9.327621 7.024234 5.724511 5.841907 38 H 11.210045 10.980650 8.580018 7.379460 7.366672 39 H 13.431722 13.001123 10.602625 9.474131 9.315750 40 H 12.398647 11.382406 9.272080 8.418294 7.928004 41 H 9.924906 8.984285 6.846250 5.938466 5.481030 42 H 4.144445 2.665439 1.087237 2.176438 2.903289 43 H 3.897865 3.170901 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052074 3.624843 2.650159 22 C 3.092659 4.135021 4.649206 4.579713 3.878135 23 C 4.718201 5.569411 6.307022 6.611246 6.137378 24 C 4.833700 5.573208 6.001699 6.182352 5.779600 25 C 6.094673 6.660959 6.900980 7.105826 6.849909 26 C 7.172759 7.728053 8.082166 8.395436 8.157434 27 C 8.381268 8.833858 9.055076 9.369145 9.222072 28 C 8.656475 9.010124 9.005422 9.230142 9.168021 29 C 7.798015 8.124696 7.972099 8.083569 8.035572 30 C 6.483510 6.908611 6.851682 6.937804 6.793229 31 C 10.024059 10.306629 10.218858 10.447933 10.453128 32 H 5.582337 6.220293 6.902676 6.486645 5.656845 33 H 5.540250 6.146022 6.023076 4.903312 3.887678 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368157 3.693214 2.727980 37 H 5.536814 6.330121 7.157631 7.569124 7.140507 38 H 7.225959 7.856057 8.393667 8.769973 8.468463 39 H 9.246982 9.701363 9.994818 10.366145 10.219176 40 H 8.292928 8.531354 8.197546 8.227271 8.255064 41 H 5.928101 6.327290 6.119221 6.070563 5.927809 42 H 4.310609 5.248959 5.263815 4.244437 2.945130 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488543 5.517928 4.953508 3.764531 2.421822 30 C 5.127008 4.131788 3.772279 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309962 7.333523 9.053364 9.471162 10.902315 33 H 5.002882 6.454099 8.788200 8.598622 9.772771 34 H 2.964922 3.067700 4.270521 4.687962 6.036503 35 H 4.858432 5.260363 6.671379 6.278333 6.992206 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292697 4.840148 2.723312 2.734309 2.161994 39 H 8.227895 6.868873 5.068891 4.654642 3.406431 40 H 6.951297 6.156310 5.896648 4.634809 3.406415 41 H 4.470471 3.733071 4.038153 2.675450 2.146507 42 H 2.751655 4.143998 6.479120 6.199310 7.343152 43 H 3.081659 4.108573 6.086775 6.124487 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629705 12.757673 11.381153 33 H 11.050495 12.173457 12.159537 11.018952 9.769887 34 H 6.968423 8.247947 8.695383 7.980238 6.649354 35 H 8.122305 8.979080 8.848432 7.833069 6.839004 36 H 6.261108 7.325508 7.309319 6.224366 4.934116 37 H 2.912924 4.246635 5.282459 5.310195 4.312050 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601356 9.716028 9.741265 8.657740 7.390716 43 H 8.486321 9.700902 9.954382 9.052025 7.739493 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092844 5.545547 6.112550 0.000000 35 H 9.976238 7.940894 7.014256 4.185934 0.000000 36 H 8.628587 6.877395 4.862720 3.975739 5.102270 37 H 6.624864 9.745709 9.765947 4.961055 7.463629 38 H 4.587227 11.773290 11.260069 6.861086 8.498231 39 H 2.673160 14.057188 13.151607 9.032938 9.902285 40 H 2.673733 13.235329 11.204432 8.595502 7.992935 41 H 4.601418 10.754047 8.888967 6.245420 6.144744 42 H 11.049358 5.193823 2.567973 4.796047 6.230222 43 H 11.315228 4.804201 3.524015 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610001 2.252493 0.000000 39 H 8.324497 4.699812 2.461205 0.000000 40 H 6.547612 6.332075 4.958371 4.300149 0.000000 41 H 4.131973 4.784571 4.295095 4.957958 2.484111 42 H 2.488556 7.486895 8.828660 10.682507 8.926457 43 H 3.233014 6.967309 8.513331 10.567573 9.494056 41 42 43 41 H 0.000000 42 H 6.576281 0.000000 43 H 7.116840 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966340204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000037 0.000028 -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2348 1829. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000634 -0.000000229 -0.000000730 2 9 -0.000000421 0.000000150 0.000000397 3 9 -0.000000842 0.000001389 0.000000520 4 8 0.000000242 0.000000697 -0.000000651 5 1 0.000000271 0.000001261 -0.000000884 6 7 -0.000000556 0.000002612 -0.000000177 7 7 -0.000000200 0.000001849 -0.000000671 8 7 -0.000000268 0.000001961 -0.000000408 9 7 0.000000139 -0.000000538 -0.000000029 10 7 0.000000380 -0.000003472 0.000000773 11 6 -0.000000064 0.000002669 -0.000000781 12 6 -0.000000457 0.000002450 -0.000000390 13 6 -0.000000063 0.000001419 -0.000000274 14 6 0.000000132 0.000001264 -0.000000362 15 6 -0.000000505 0.000000509 0.000000038 16 6 -0.000000205 0.000000418 0.000000116 17 6 -0.000000455 0.000000540 0.000000475 18 6 -0.000000810 0.000000294 0.000000876 19 6 -0.000000943 0.000000696 0.000000843 20 6 -0.000000495 0.000001171 0.000000555 21 6 -0.000000079 0.000000383 0.000000207 22 6 0.000000205 -0.000000105 -0.000000309 23 6 0.000000699 -0.000000951 -0.000000489 24 6 0.000000447 -0.000001005 -0.000000264 25 6 0.000000404 -0.000001530 0.000000068 26 6 0.000000665 -0.000002007 -0.000000175 27 6 0.000000671 -0.000002616 -0.000000069 28 6 0.000000405 -0.000002526 0.000000378 29 6 0.000000149 -0.000002020 0.000000615 30 6 0.000000164 -0.000001549 0.000000419 31 6 0.000000296 -0.000002918 0.000000838 32 1 -0.000000107 0.000002673 -0.000000821 33 1 -0.000000739 0.000002416 0.000000026 34 1 0.000000094 0.000000393 -0.000000235 35 1 -0.000000926 0.000000166 0.000001184 36 1 -0.000000211 0.000000471 0.000000021 37 1 0.000000953 -0.000001257 -0.000000781 38 1 0.000000906 -0.000001975 -0.000000511 39 1 0.000000866 -0.000002873 -0.000000125 40 1 -0.000000108 -0.000002060 0.000000985 41 1 -0.000000091 -0.000001200 0.000000630 42 1 -0.000000294 0.000001511 -0.000000119 43 1 0.000000114 0.000001471 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000058 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= -1.68D-11 DEPred=-5.85D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.32979465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56843 0.43157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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-0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.122493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320581 7.275788 2 9 0 -1.119152 7.952046 3.828793 3 9 0 3.884862 9.618818 3.853071 4 8 0 3.103381 5.632187 4.900492 5 1 0 3.261701 5.388481 3.966741 6 7 0 5.284408 7.423979 0.958197 7 7 0 4.383078 6.024217 2.473706 8 7 0 4.961327 7.076813 3.091396 9 7 0 2.044155 7.546159 8.476811 10 7 0 -0.357431 9.391263 15.466285 11 6 0 4.599622 6.279322 1.195776 12 6 0 5.489959 7.900223 2.173464 13 6 0 4.931843 7.178732 4.542065 14 6 0 3.527085 6.935592 5.058856 15 6 0 2.413294 8.014041 4.917158 16 6 0 1.054575 7.524853 4.576897 17 6 0 0.110752 8.382453 4.145524 18 6 0 0.345743 9.813708 4.261786 19 6 0 1.634891 10.188166 4.203239 20 6 0 2.660073 9.353690 4.354601 21 6 0 3.056709 7.588223 6.290874 22 6 0 2.273416 6.928337 7.355950 23 6 0 0.972425 5.537704 8.855436 24 6 0 1.307091 6.770671 9.344716 25 6 0 0.949169 7.317500 10.667130 26 6 0 0.335764 6.520318 11.642487 27 6 0 -0.003977 7.049139 12.877421 28 6 0 0.273124 8.393230 13.154185 29 6 0 0.890732 9.198540 12.191432 30 6 0 1.224861 8.659429 10.958104 31 6 0 -0.076162 8.946295 14.435028 32 1 0 4.250950 5.616886 0.416928 33 1 0 5.997920 8.817125 2.434978 34 1 0 0.823169 6.473136 4.691301 35 1 0 -0.477172 10.450446 4.580978 36 1 0 3.682829 8.380605 6.688901 37 1 0 0.394891 4.755523 9.325784 38 1 0 0.127462 5.474637 11.443577 39 1 0 -0.477815 6.429096 13.629938 40 1 0 1.103603 10.238291 12.413210 41 1 0 1.702998 9.273219 10.204100 42 1 0 5.311351 8.158854 4.820307 43 1 0 5.575020 6.403471 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826984 4.935592 4.195359 0.000000 5 H 3.702353 5.077673 4.277500 0.977930 0.000000 6 N 7.608735 7.037383 3.893115 4.848617 4.157636 7 N 5.593463 5.985593 3.882271 2.771389 1.972511 8 N 5.645826 6.187245 2.863690 2.968456 2.550572 9 N 2.567242 5.636960 5.391019 4.192291 5.145747 10 N 9.353926 11.750863 12.365903 11.736433 12.702751 11 C 6.846065 6.514227 4.327163 4.047523 3.203417 12 C 6.913810 6.813453 2.889808 4.275093 3.806550 13 C 4.691549 6.141767 2.743156 2.421476 2.515029 14 C 3.350695 4.912611 2.963380 1.379663 1.912249 15 C 3.670870 3.696830 2.423448 2.479865 2.918330 16 C 3.527468 2.338213 3.594319 2.807936 3.131738 17 C 4.625891 1.340981 3.982215 4.133978 4.350209 18 C 5.554438 2.408149 3.567967 5.049518 5.307777 19 C 5.756300 3.567238 2.347157 4.837310 5.073403 20 C 5.090954 4.064925 1.349790 3.787362 4.029302 21 C 2.868282 4.861278 3.279030 2.400296 3.206630 22 C 1.743979 4.999833 4.701660 2.897952 3.851571 23 C 1.714468 5.955744 7.082474 4.493494 5.400222 24 C 2.543713 6.140660 6.701866 4.926858 5.886727 25 C 3.989449 7.172410 7.768253 6.382400 7.346028 26 C 4.702340 8.075917 9.103395 7.341865 8.292119 27 C 6.078397 9.161688 10.157027 8.677259 9.634451 28 C 6.764902 9.439068 10.052733 9.151894 10.117768 29 C 6.301484 8.690634 8.869595 8.412640 9.369289 30 C 4.984973 7.538028 7.647060 7.027639 7.982918 31 C 8.198680 10.703672 11.319002 10.583015 11.549216 32 H 7.358407 6.777299 5.287396 4.628119 3.692148 33 H 7.414794 7.303683 2.668092 4.959934 4.646374 34 H 2.935180 2.589151 4.468994 2.439329 2.765484 35 H 6.156497 2.686991 4.499865 6.011495 6.322969 36 H 3.746470 5.605613 3.100955 3.329861 4.066978 37 H 2.445413 6.536589 8.110618 5.261907 6.110530 38 H 4.423785 8.104106 9.429108 7.189777 8.107648 39 H 6.777289 9.939474 11.171142 9.469069 10.413656 40 H 7.129226 9.157498 9.021925 9.036385 9.976015 41 H 4.920209 7.096095 6.724249 6.583802 7.511683 42 H 5.276449 6.509780 2.258741 3.356428 3.550297 43 H 4.720332 6.964687 3.799636 2.590054 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619980 6.142709 0.000000 10 N 15.690289 14.234343 13.666885 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192434 14.598433 13 C 3.609509 2.431492 1.454543 4.894484 12.337354 14 C 4.487996 2.871642 2.438830 3.775485 11.376922 15 C 4.925936 3.716168 3.271739 3.609198 10.993532 16 C 5.567463 4.213579 4.203589 4.023562 11.138044 17 C 6.151784 5.158394 5.132637 4.816376 11.375259 18 C 6.404289 5.818724 5.492178 5.078662 11.234487 19 C 5.611596 5.280368 4.688485 5.040944 11.465627 20 C 4.706005 4.194271 3.475001 4.543032 11.514176 21 C 5.781614 4.333144 3.758426 2.409430 9.954671 22 C 7.088228 5.394850 5.043147 1.300228 8.874959 23 C 9.193347 7.252291 7.176653 2.307781 7.766708 24 C 9.304814 7.565029 7.249218 1.377644 6.863800 25 C 10.633392 8.977556 8.575960 2.459426 5.388839 26 C 11.809308 10.034611 9.737899 3.740649 4.831591 27 C 13.045130 11.337284 10.973664 4.879267 3.508944 28 C 13.220989 11.686598 11.179084 5.072663 2.596050 29 C 12.191761 10.803101 10.192258 4.226010 3.509945 30 C 10.862983 9.428875 8.851607 2.840322 4.833521 31 C 14.583489 13.095670 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331531 14.509827 34 H 5.894305 4.218081 4.477552 4.119741 11.225398 35 H 7.448480 6.903197 6.570960 5.474439 10.937373 36 H 6.026704 4.879629 4.034411 2.564795 9.715328 37 H 10.052092 8.029084 8.068972 3.350892 7.730578 38 H 11.846402 9.943384 9.782236 4.094706 5.635358 39 H 13.955860 12.175948 11.877065 5.844902 3.487276 40 H 12.514664 11.283045 10.572284 4.860808 3.489032 41 H 10.086273 8.803285 8.125974 2.466303 5.652424 42 H 3.931496 3.305284 2.069411 4.941659 12.123975 43 H 4.147419 2.789980 2.085687 5.107583 12.423509 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620617 1.516422 0.000000 15 C 4.651662 4.123915 2.679837 1.556811 0.000000 16 C 5.054768 5.058658 3.892842 2.587048 1.483644 17 C 5.768373 5.749560 4.984888 3.820853 2.456186 18 C 6.323590 5.872433 5.296600 4.363463 2.818347 19 C 5.754435 4.920998 4.476761 3.858978 2.417108 20 C 4.815783 3.857225 3.150639 2.663622 1.473780 21 C 5.482137 4.792819 2.596564 1.471410 1.575564 22 C 6.616661 6.176477 3.879160 2.616941 2.673206 23 C 8.507465 8.404663 6.080719 4.784810 4.870153 24 C 8.802693 8.378491 6.030821 4.829510 4.730003 25 C 10.203439 9.648870 7.307351 6.184193 5.974196 26 C 11.285936 10.868867 8.483717 7.328109 7.195651 27 C 12.579610 12.061607 9.687997 8.579700 8.374964 28 C 12.891499 12.166949 9.866473 8.845751 8.518963 29 C 11.965875 11.099468 8.883863 7.933784 7.525709 30 C 10.599857 9.794762 7.556437 6.563001 6.190471 31 C 14.291729 13.506366 11.228318 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065701 4.433475 34 H 5.149549 5.491358 4.171491 2.767693 2.225735 35 H 7.391326 6.921446 6.321635 5.349452 3.795244 36 H 5.952338 4.887295 2.759247 2.183888 2.210241 37 H 9.278942 9.327622 7.024233 5.724510 5.841907 38 H 11.210048 10.980657 8.580029 7.379465 7.366665 39 H 13.431723 13.001128 10.602632 9.474134 9.315745 40 H 12.398646 11.382402 9.272069 8.418290 7.928012 41 H 9.924905 8.984280 6.846236 5.938461 5.481040 42 H 4.144445 2.665439 1.087237 2.176438 2.903289 43 H 3.897866 3.170900 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636337 3.729879 4.052076 3.624844 2.650160 22 C 3.092659 4.135022 4.649208 4.579715 3.878136 23 C 4.718200 5.569412 6.307025 6.611248 6.137379 24 C 4.833700 5.573210 6.001703 6.182355 5.779602 25 C 6.094674 6.660963 6.900986 7.105831 6.849911 26 C 7.172751 7.728042 8.082157 8.395431 8.157432 27 C 8.381261 8.833851 9.055071 9.369141 9.222070 28 C 8.656478 9.010131 9.005431 9.230148 9.168025 29 C 7.798027 8.124716 7.972122 8.083586 8.035581 30 C 6.483523 6.908633 6.851707 6.937821 6.793238 31 C 10.024062 10.306637 10.218868 10.447941 10.453132 32 H 5.582337 6.220291 6.902672 6.486641 5.656842 33 H 5.540256 6.146028 6.023081 4.903318 3.887683 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385032 4.368159 3.693216 2.727981 37 H 5.536814 6.330123 7.157635 7.569127 7.140508 38 H 7.225942 7.856033 8.393647 8.769960 8.468456 39 H 9.246971 9.701347 9.994805 10.366137 10.219172 40 H 8.292946 8.531385 8.197581 8.227297 8.255077 41 H 5.928124 6.327326 6.119262 6.070593 5.927824 42 H 4.310608 5.248958 5.263815 4.244436 2.945130 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488541 5.517927 4.953510 3.764532 2.421822 30 C 5.127006 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333523 9.053365 9.471162 10.902315 33 H 5.002884 6.454101 8.788201 8.598623 9.772773 34 H 2.964921 3.067699 4.270519 4.687961 6.036503 35 H 4.858434 5.260366 6.671383 6.278339 6.992214 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944514 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068890 4.654642 3.406432 40 H 6.951294 6.156309 5.896650 4.634809 3.406415 41 H 4.470468 3.733069 4.038155 2.675450 2.146507 42 H 2.751654 4.143997 6.479119 6.199309 7.343150 43 H 3.081658 4.108572 6.086774 6.124486 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244608 13.629706 12.757674 11.381154 33 H 11.050500 12.173461 12.159538 11.018949 9.769884 34 H 6.968413 8.247940 8.695384 7.980248 6.649365 35 H 8.122295 8.979074 8.848444 7.833100 6.839035 36 H 6.261112 7.325511 7.309319 6.224361 4.934110 37 H 2.912922 4.246634 5.282461 5.310198 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601361 9.716032 9.741262 8.657731 7.390706 43 H 8.486329 9.700907 9.954379 9.052012 7.739480 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092846 5.545549 6.112555 0.000000 35 H 9.976251 7.940890 7.014262 4.185934 0.000000 36 H 8.628586 6.877394 4.862721 3.975739 5.102273 37 H 6.624865 9.745709 9.765949 4.961054 7.463634 38 H 4.587227 11.773291 11.260078 6.861067 8.498207 39 H 2.673160 14.057188 13.151614 9.032925 9.902269 40 H 2.673733 13.235330 11.204426 8.595517 7.992980 41 H 4.601418 10.754048 8.888961 6.245439 6.144795 42 H 11.049354 5.193823 2.567974 4.796047 6.230222 43 H 11.315224 4.804202 3.524012 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610010 2.252486 0.000000 39 H 8.324502 4.699809 2.461204 0.000000 40 H 6.547604 6.332079 4.958371 4.300149 0.000000 41 H 4.131962 4.784575 4.295095 4.957958 2.484111 42 H 2.488554 7.486893 8.828672 10.682514 8.926443 43 H 3.233013 6.967307 8.513348 10.567584 9.494037 41 42 43 41 H 0.000000 42 H 6.576264 0.000000 43 H 7.116817 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964460394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1752 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000637 -0.000000214 -0.000000782 2 9 -0.000000475 0.000000108 0.000000385 3 9 -0.000000974 0.000001367 0.000000606 4 8 0.000000227 0.000000785 -0.000000582 5 1 0.000000271 0.000001166 -0.000001003 6 7 -0.000000575 0.000002669 -0.000000584 7 7 0.000000070 0.000002201 -0.000000558 8 7 -0.000000407 0.000001702 -0.000000563 9 7 0.000000111 -0.000000570 0.000000092 10 7 0.000000357 -0.000003461 0.000000776 11 6 -0.000000203 0.000002425 -0.000000622 12 6 -0.000000512 0.000002433 0.000000203 13 6 -0.000000145 0.000001374 -0.000000318 14 6 0.000000316 0.000001716 -0.000000447 15 6 -0.000000541 0.000000210 -0.000000165 16 6 -0.000000213 0.000000514 0.000000106 17 6 -0.000000302 0.000000786 0.000000489 18 6 -0.000000938 0.000000035 0.000000925 19 6 -0.000001034 0.000000818 0.000000853 20 6 -0.000000234 0.000001107 0.000000547 21 6 -0.000000049 0.000000267 0.000000240 22 6 0.000000182 -0.000000160 -0.000000334 23 6 0.000000691 -0.000000866 -0.000000440 24 6 0.000000447 -0.000000996 -0.000000220 25 6 0.000000435 -0.000001520 0.000000023 26 6 0.000000715 -0.000001967 -0.000000145 27 6 0.000000743 -0.000002500 -0.000000010 28 6 0.000000382 -0.000002572 0.000000378 29 6 0.000000045 -0.000002069 0.000000668 30 6 0.000000114 -0.000001579 0.000000411 31 6 0.000000350 -0.000002964 0.000000723 32 1 -0.000000092 0.000002675 -0.000000897 33 1 -0.000000729 0.000002486 -0.000000032 34 1 0.000000088 0.000000373 -0.000000234 35 1 -0.000000855 0.000000162 0.000001204 36 1 -0.000000199 0.000000501 0.000000026 37 1 0.000000934 -0.000001277 -0.000000794 38 1 0.000000954 -0.000002023 -0.000000494 39 1 0.000000934 -0.000002892 -0.000000130 40 1 -0.000000163 -0.000002037 0.000000944 41 1 -0.000000146 -0.000001169 0.000000611 42 1 -0.000000305 0.000001426 -0.000000133 43 1 0.000000088 0.000001531 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000063 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= -3.23D-11 DEPred=-2.12D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.02187002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56509 0.43491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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-0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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=-8.096120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320582 7.275787 2 9 0 -1.119150 7.952053 3.828792 3 9 0 3.884866 9.618818 3.853074 4 8 0 3.103380 5.632187 4.900492 5 1 0 3.261700 5.388481 3.966742 6 7 0 5.284404 7.423977 0.958197 7 7 0 4.383078 6.024213 2.473707 8 7 0 4.961326 7.076810 3.091396 9 7 0 2.044154 7.546159 8.476811 10 7 0 -0.357433 9.391262 15.466285 11 6 0 4.599620 6.279319 1.195776 12 6 0 5.489956 7.900221 2.173464 13 6 0 4.931844 7.178729 4.542065 14 6 0 3.527086 6.935593 5.058856 15 6 0 2.413296 8.014042 4.917157 16 6 0 1.054577 7.524856 4.576896 17 6 0 0.110754 8.382458 4.145524 18 6 0 0.345748 9.813712 4.261788 19 6 0 1.634896 10.188168 4.203241 20 6 0 2.660077 9.353691 4.354603 21 6 0 3.056710 7.588223 6.290874 22 6 0 2.273415 6.928337 7.355950 23 6 0 0.972423 5.537705 8.855435 24 6 0 1.307091 6.770671 9.344715 25 6 0 0.949169 7.317500 10.667130 26 6 0 0.335774 6.520315 11.642491 27 6 0 -0.003968 7.049135 12.877425 28 6 0 0.273122 8.393229 13.154184 29 6 0 0.890720 9.198542 12.191428 30 6 0 1.224849 8.659432 10.958100 31 6 0 -0.076164 8.946294 14.435028 32 1 0 4.250947 5.616883 0.416929 33 1 0 5.997916 8.817124 2.434977 34 1 0 0.823169 6.473139 4.691299 35 1 0 -0.477166 10.450451 4.580981 36 1 0 3.682830 8.380605 6.688902 37 1 0 0.394888 4.755524 9.325782 38 1 0 0.127481 5.474631 11.443584 39 1 0 -0.477797 6.429089 13.629945 40 1 0 1.103583 10.238296 12.413203 41 1 0 1.702979 9.273225 10.204093 42 1 0 5.311354 8.158851 4.820306 43 1 0 5.575019 6.403467 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826983 4.935593 4.195359 0.000000 5 H 3.702352 5.077674 4.277501 0.977930 0.000000 6 N 7.608732 7.037378 3.893116 4.848616 4.157634 7 N 5.593461 5.985594 3.882274 2.771389 1.972511 8 N 5.645824 6.187244 2.863691 2.968456 2.550572 9 N 2.567242 5.636960 5.391018 4.192291 5.145747 10 N 9.353926 11.750862 12.365903 11.736432 12.702750 11 C 6.846062 6.514226 4.327166 4.047522 3.203416 12 C 6.913807 6.813449 2.889807 4.275092 3.806548 13 C 4.691549 6.141768 2.743156 2.421476 2.515028 14 C 3.350695 4.912612 2.963379 1.379664 1.912249 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527469 2.338213 3.594319 2.807936 3.131737 17 C 4.625891 1.340981 3.982215 4.133978 4.350209 18 C 5.554437 2.408149 3.567968 5.049518 5.307777 19 C 5.756300 3.567238 2.347157 4.837310 5.073404 20 C 5.090953 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279029 2.400295 3.206630 22 C 1.743979 4.999833 4.701659 2.897951 3.851570 23 C 1.714468 5.955744 7.082473 4.493493 5.400220 24 C 2.543713 6.140661 6.701865 4.926857 5.886726 25 C 3.989449 7.172410 7.768252 6.382399 7.346027 26 C 4.702340 8.075925 9.103394 7.341863 8.292117 27 C 6.078397 9.161694 10.157027 8.677258 9.634450 28 C 6.764902 9.439068 10.052732 9.151893 10.117767 29 C 6.301484 8.690627 8.869593 8.412639 9.369289 30 C 4.984973 7.538020 7.647058 7.027638 7.982917 31 C 8.198680 10.703671 11.319002 10.583014 11.549216 32 H 7.358404 6.777298 5.287400 4.628119 3.692147 33 H 7.414791 7.303677 2.668088 4.959932 4.646372 34 H 2.935181 2.589151 4.468994 2.439329 2.765484 35 H 6.156496 2.686991 4.499865 6.011494 6.322970 36 H 3.746471 5.605612 3.100953 3.329860 4.066978 37 H 2.445413 6.536590 8.110617 5.261906 6.110528 38 H 4.423785 8.104120 9.429107 7.189774 8.107645 39 H 6.777289 9.939484 11.171141 9.469067 10.413654 40 H 7.129225 9.157486 9.021923 9.036385 9.976015 41 H 4.920209 7.096081 6.724247 6.583802 7.511683 42 H 5.276450 6.509781 2.258741 3.356428 3.550297 43 H 4.720332 6.964687 3.799636 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619980 6.142709 0.000000 10 N 15.690289 14.234343 13.666885 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192433 14.598433 13 C 3.609509 2.431492 1.454543 4.894485 12.337355 14 C 4.487995 2.871642 2.438829 3.775485 11.376922 15 C 4.925933 3.716168 3.271737 3.609198 10.993533 16 C 5.567459 4.213579 4.203587 4.023562 11.138045 17 C 6.151780 5.158395 5.132636 4.816376 11.375259 18 C 6.404286 5.818726 5.492178 5.078661 11.234486 19 C 5.611593 5.280370 4.688485 5.040943 11.465627 20 C 4.706004 4.194273 3.475001 4.543031 11.514176 21 C 5.781613 4.333145 3.758426 2.409430 9.954671 22 C 7.088227 5.394850 5.043147 1.300228 8.874959 23 C 9.193344 7.252290 7.176652 2.307781 7.766707 24 C 9.304812 7.565028 7.249218 1.377644 6.863800 25 C 10.633390 8.977555 8.575960 2.459426 5.388839 26 C 11.809305 10.034609 9.737897 3.740649 4.831591 27 C 13.045129 11.337282 10.973662 4.879266 3.508944 28 C 13.220988 11.686597 11.179084 5.072663 2.596050 29 C 12.191761 10.803102 10.192260 4.226010 3.509945 30 C 10.862983 9.428876 8.851609 2.840323 4.833521 31 C 14.583488 13.095670 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331530 14.509827 34 H 5.894300 4.218080 4.477550 4.119742 11.225399 35 H 7.448477 6.903199 6.570960 5.474437 10.937370 36 H 6.026704 4.879630 4.034412 2.564795 9.715329 37 H 10.052089 8.029082 8.068971 3.350892 7.730577 38 H 11.846398 9.943381 9.782232 4.094705 5.635358 39 H 13.955858 12.175946 11.877062 5.844902 3.487276 40 H 12.514665 11.283047 10.572288 4.860809 3.489032 41 H 10.086274 8.803287 8.125978 2.466305 5.652424 42 H 3.931496 3.305284 2.069411 4.941661 12.123978 43 H 4.147419 2.789979 2.085687 5.107584 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620616 1.516422 0.000000 15 C 4.651661 4.123912 2.679837 1.556811 0.000000 16 C 5.054766 5.058653 3.892842 2.587048 1.483644 17 C 5.768372 5.749556 4.984888 3.820853 2.456185 18 C 6.323590 5.872430 5.296599 4.363462 2.818346 19 C 5.754436 4.920995 4.476761 3.858978 2.417108 20 C 4.815784 3.857222 3.150639 2.663622 1.473781 21 C 5.482137 4.792818 2.596564 1.471410 1.575564 22 C 6.616660 6.176476 3.879161 2.616941 2.673206 23 C 8.507463 8.404661 6.080719 4.784810 4.870153 24 C 8.802692 8.378490 6.030821 4.829510 4.730003 25 C 10.203438 9.648869 7.307351 6.184193 5.974197 26 C 11.285934 10.868864 8.483715 7.328108 7.195653 27 C 12.579608 12.061605 9.687995 8.579699 8.374966 28 C 12.891498 12.166949 9.866474 8.845751 8.518964 29 C 11.965875 11.099469 8.883866 7.933785 7.525709 30 C 10.599857 9.794762 7.556441 6.563002 6.190470 31 C 14.291728 13.506366 11.228319 10.243970 9.882124 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065699 4.433471 34 H 5.149546 5.491353 4.171491 2.767694 2.225735 35 H 7.391326 6.921442 6.321634 5.349451 3.795243 36 H 5.952338 4.887295 2.759248 2.183887 2.210240 37 H 9.278939 9.327620 7.024233 5.724510 5.841908 38 H 11.210045 10.980653 8.580024 7.379462 7.366668 39 H 13.431721 13.001125 10.602629 9.474133 9.315748 40 H 12.398647 11.382404 9.272074 8.418292 7.928011 41 H 9.924906 8.984283 6.846243 5.938463 5.481038 42 H 4.144445 2.665439 1.087237 2.176438 2.903290 43 H 3.897865 3.170901 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052075 3.624843 2.650159 22 C 3.092660 4.135022 4.649207 4.579714 3.878135 23 C 4.718201 5.569413 6.307024 6.611247 6.137379 24 C 4.833701 5.573210 6.001702 6.182354 5.779601 25 C 6.094675 6.660963 6.900985 7.105830 6.849911 26 C 7.172755 7.728048 8.082162 8.395434 8.157433 27 C 8.381265 8.833855 9.055075 9.369144 9.222071 28 C 8.656479 9.010130 9.005430 9.230148 9.168025 29 C 7.798024 8.124710 7.972115 8.083582 8.035579 30 C 6.483520 6.908626 6.851699 6.937816 6.793235 31 C 10.024063 10.306636 10.218867 10.447940 10.453131 32 H 5.582335 6.220291 6.902673 6.486643 5.656844 33 H 5.540250 6.146022 6.023075 4.903312 3.887678 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368157 3.693214 2.727980 37 H 5.536815 6.330124 7.157634 7.569127 7.140508 38 H 7.225949 7.856044 8.393656 8.769966 8.468459 39 H 9.246977 9.701355 9.994812 10.366142 10.219174 40 H 8.292941 8.531375 8.197570 8.227289 8.255073 41 H 5.928117 6.327314 6.119247 6.070583 5.927819 42 H 4.310609 5.248959 5.263816 4.244437 2.945131 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282926 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230997 32 H 6.309962 7.333522 9.053363 9.471161 10.902314 33 H 5.002883 6.454099 8.788200 8.598622 9.772772 34 H 2.964922 3.067700 4.270521 4.687963 6.036504 35 H 4.858432 5.260364 6.671382 6.278337 6.992212 36 H 1.085505 2.130841 4.485783 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292699 4.840149 2.723310 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406432 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470469 3.733070 4.038155 2.675450 2.146507 42 H 2.751655 4.143999 6.479120 6.199310 7.343152 43 H 3.081659 4.108572 6.086774 6.124486 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050498 12.173459 12.159538 11.018951 9.769886 34 H 6.968418 8.247944 8.695386 7.980246 6.649363 35 H 8.122300 8.979078 8.848441 7.833090 6.839024 36 H 6.261111 7.325510 7.309319 6.224363 4.934113 37 H 2.912923 4.246634 5.282460 5.310197 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601360 9.716032 9.741265 8.657736 7.390711 43 H 8.486325 9.700905 9.954380 9.052017 7.739485 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092847 5.545546 6.112550 0.000000 35 H 9.976249 7.940892 7.014256 4.185934 0.000000 36 H 8.628587 6.877394 4.862720 3.975740 5.102270 37 H 6.624865 9.745706 9.765947 4.961055 7.463633 38 H 4.587227 11.773288 11.260074 6.861075 8.498218 39 H 2.673160 14.057186 13.151611 9.032931 9.902277 40 H 2.673733 13.235330 11.204429 8.595513 7.992964 41 H 4.601418 10.754048 8.888964 6.245434 6.144777 42 H 11.049357 5.193823 2.567973 4.796048 6.230222 43 H 11.315225 4.804201 3.524015 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610007 2.252489 0.000000 39 H 8.324500 4.699810 2.461204 0.000000 40 H 6.547607 6.332078 4.958371 4.300149 0.000000 41 H 4.131967 4.784574 4.295095 4.957958 2.484111 42 H 2.488557 7.486894 8.828668 10.682513 8.926450 43 H 3.233015 6.967307 8.513341 10.567579 9.494045 41 42 43 41 H 0.000000 42 H 6.576272 0.000000 43 H 7.116827 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965777419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000009 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2348. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2781 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2348. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2147 434. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000612 -0.000000217 -0.000000712 2 9 -0.000000436 0.000000150 0.000000411 3 9 -0.000000883 0.000001422 0.000000561 4 8 0.000000277 0.000000821 -0.000000665 5 1 0.000000273 0.000001220 -0.000000894 6 7 -0.000000516 0.000002694 -0.000000445 7 7 -0.000000004 0.000002120 -0.000000642 8 7 -0.000000299 0.000001811 -0.000000528 9 7 0.000000156 -0.000000537 -0.000000010 10 7 0.000000347 -0.000003438 0.000000812 11 6 -0.000000200 0.000002457 -0.000000645 12 6 -0.000000532 0.000002434 -0.000000004 13 6 -0.000000110 0.000001410 -0.000000363 14 6 0.000000132 0.000001324 -0.000000385 15 6 -0.000000459 0.000000492 -0.000000022 16 6 -0.000000180 0.000000488 0.000000102 17 6 -0.000000360 0.000000541 0.000000462 18 6 -0.000000887 0.000000265 0.000000913 19 6 -0.000000917 0.000000769 0.000000901 20 6 -0.000000491 0.000000997 0.000000492 21 6 -0.000000067 0.000000365 0.000000100 22 6 0.000000227 -0.000000149 -0.000000277 23 6 0.000000689 -0.000000947 -0.000000506 24 6 0.000000438 -0.000001019 -0.000000214 25 6 0.000000425 -0.000001529 0.000000020 26 6 0.000000663 -0.000002000 -0.000000108 27 6 0.000000712 -0.000002402 0.000000015 28 6 0.000000367 -0.000002494 0.000000478 29 6 0.000000046 -0.000002130 0.000000749 30 6 0.000000135 -0.000001513 0.000000470 31 6 0.000000407 -0.000003085 0.000000510 32 1 -0.000000100 0.000002660 -0.000000864 33 1 -0.000000727 0.000002447 0.000000002 34 1 0.000000081 0.000000402 -0.000000235 35 1 -0.000000910 0.000000137 0.000001189 36 1 -0.000000222 0.000000469 0.000000069 37 1 0.000000931 -0.000001257 -0.000000776 38 1 0.000000927 -0.000002008 -0.000000517 39 1 0.000000908 -0.000002869 -0.000000163 40 1 -0.000000133 -0.000002079 0.000000948 41 1 -0.000000104 -0.000001190 0.000000600 42 1 -0.000000322 0.000001456 -0.000000118 43 1 0.000000104 0.000001513 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003438 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 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 DE= 5.50D-11 DEPred=-8.10D-12 R=-6.80D+00 Trust test=-6.80D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.84348833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 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R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.854541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602482 5.320581 7.275789 2 9 0 -1.119154 7.952034 3.828793 3 9 0 3.884854 9.618820 3.853067 4 8 0 3.103386 5.632187 4.900493 5 1 0 3.261706 5.388481 3.966743 6 7 0 5.284409 7.423981 0.958196 7 7 0 4.383081 6.024219 2.473708 8 7 0 4.961327 7.076817 3.091396 9 7 0 2.044155 7.546160 8.476811 10 7 0 -0.357428 9.391264 15.466286 11 6 0 4.599625 6.279322 1.195777 12 6 0 5.489958 7.900226 2.173463 13 6 0 4.931843 7.178738 4.542064 14 6 0 3.527086 6.935595 5.058856 15 6 0 2.413292 8.014040 4.917157 16 6 0 1.054575 7.524848 4.576897 17 6 0 0.110748 8.382445 4.145523 18 6 0 0.345735 9.813700 4.261784 19 6 0 1.634882 10.188161 4.203236 20 6 0 2.660067 9.353689 4.354599 21 6 0 3.056708 7.588225 6.290874 22 6 0 2.273416 6.928338 7.355950 23 6 0 0.972428 5.537704 8.855438 24 6 0 1.307093 6.770671 9.344717 25 6 0 0.949170 7.317500 10.667131 26 6 0 0.335744 6.520325 11.642480 27 6 0 -0.003996 7.049146 12.877414 28 6 0 0.273126 8.393230 13.154186 29 6 0 0.890754 9.198534 12.191441 30 6 0 1.224882 8.659424 10.958113 31 6 0 -0.076159 8.946295 14.435029 32 1 0 4.250955 5.616884 0.416930 33 1 0 5.997918 8.817130 2.434976 34 1 0 0.823171 6.473131 4.691302 35 1 0 -0.477182 10.450436 4.580974 36 1 0 3.682826 8.380608 6.688900 37 1 0 0.394897 4.755520 9.325786 38 1 0 0.127424 5.474649 11.443564 39 1 0 -0.477850 6.429107 13.629925 40 1 0 1.103641 10.238281 12.413225 41 1 0 1.703035 9.273209 10.204114 42 1 0 5.311347 8.158862 4.820305 43 1 0 5.575022 6.403481 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826985 4.935592 4.195358 0.000000 5 H 3.702354 5.077673 4.277499 0.977930 0.000000 6 N 7.608736 7.037385 3.893116 4.848617 4.157636 7 N 5.593463 5.985593 3.882270 2.771389 1.972511 8 N 5.645826 6.187246 2.863690 2.968456 2.550573 9 N 2.567242 5.636961 5.391020 4.192291 5.145748 10 N 9.353927 11.750866 12.365904 11.736433 12.702751 11 C 6.846065 6.514228 4.327162 4.047523 3.203417 12 C 6.913811 6.813455 2.889808 4.275093 3.806550 13 C 4.691550 6.141767 2.743155 2.421476 2.515029 14 C 3.350696 4.912611 2.963380 1.379663 1.912249 15 C 3.670869 3.696830 2.423448 2.479865 2.918331 16 C 3.527466 2.338213 3.594319 2.807936 3.131738 17 C 4.625889 1.340981 3.982214 4.133978 4.350209 18 C 5.554436 2.408149 3.567967 5.049518 5.307777 19 C 5.756299 3.567238 2.347156 4.837310 5.073403 20 C 5.090953 4.064925 1.349790 3.787362 4.029302 21 C 2.868282 4.861278 3.279031 2.400295 3.206630 22 C 1.743979 4.999832 4.701661 2.897952 3.851571 23 C 1.714468 5.955742 7.082475 4.493495 5.400222 24 C 2.543713 6.140660 6.701867 4.926858 5.886728 25 C 3.989449 7.172410 7.768255 6.382400 7.346028 26 C 4.702340 8.075904 9.103395 7.341867 8.292120 27 C 6.078397 9.161677 10.157028 8.677261 9.634452 28 C 6.764903 9.439070 10.052734 9.151894 10.117768 29 C 6.301485 8.690649 8.869597 8.412639 9.369289 30 C 4.984973 7.538044 7.647063 7.027638 7.982917 31 C 8.198680 10.703674 11.319004 10.583014 11.549216 32 H 7.358407 6.777300 5.287396 4.628119 3.692147 33 H 7.414795 7.303686 2.668094 4.959934 4.646374 34 H 2.935178 2.589151 4.468994 2.439329 2.765485 35 H 6.156496 2.686991 4.499866 6.011495 6.322970 36 H 3.746470 5.605614 3.100957 3.329860 4.066978 37 H 2.445412 6.536588 8.110619 5.261908 6.110530 38 H 4.423785 8.104081 9.429108 7.189780 8.107650 39 H 6.777289 9.939455 11.171141 9.469071 10.413658 40 H 7.129226 9.157522 9.021928 9.036383 9.976014 41 H 4.920210 7.096124 6.724254 6.583799 7.511682 42 H 5.276450 6.509779 2.258740 3.356428 3.550297 43 H 4.720334 6.964687 3.799635 2.590055 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188024 6.619979 6.142709 0.000000 10 N 15.690290 14.234343 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192435 14.598433 13 C 3.609509 2.431492 1.454543 4.894484 12.337353 14 C 4.487997 2.871642 2.438830 3.775485 11.376922 15 C 4.925937 3.716168 3.271739 3.609198 10.993532 16 C 5.567465 4.213579 4.203589 4.023562 11.138045 17 C 6.151786 5.158394 5.132637 4.816377 11.375261 18 C 6.404292 5.818724 5.492179 5.078664 11.234490 19 C 5.611598 5.280368 4.688485 5.040944 11.465628 20 C 4.706007 4.194270 3.475001 4.543032 11.514177 21 C 5.781615 4.333144 3.758426 2.409431 9.954671 22 C 7.088229 5.394850 5.043147 1.300228 8.874958 23 C 9.193348 7.252291 7.176654 2.307781 7.766708 24 C 9.304815 7.565029 7.249219 1.377644 6.863800 25 C 10.633393 8.977556 8.575960 2.459426 5.388839 26 C 11.809310 10.034612 9.737902 3.740650 4.831591 27 C 13.045132 11.337285 10.973666 4.879268 3.508944 28 C 13.220989 11.686597 11.179084 5.072663 2.596050 29 C 12.191761 10.803100 10.192256 4.226009 3.509945 30 C 10.862983 9.428874 8.851605 2.840321 4.833520 31 C 14.583489 13.095670 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331533 14.509827 34 H 5.894306 4.218081 4.477553 4.119741 11.225399 35 H 7.448482 6.903197 6.570961 5.474441 10.937376 36 H 6.026705 4.879629 4.034412 2.564795 9.715327 37 H 10.052093 8.029084 8.068973 3.350892 7.730579 38 H 11.846405 9.943388 9.782242 4.094708 5.635357 39 H 13.955863 12.175950 11.877069 5.844903 3.487276 40 H 12.514663 11.283043 10.572280 4.860807 3.489032 41 H 10.086272 8.803282 8.125969 2.466301 5.652424 42 H 3.931496 3.305283 2.069411 4.941658 12.123974 43 H 4.147419 2.789981 2.085687 5.107583 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620618 1.516422 0.000000 15 C 4.651663 4.123916 2.679836 1.556811 0.000000 16 C 5.054769 5.058659 3.892841 2.587048 1.483644 17 C 5.768374 5.749561 4.984888 3.820853 2.456186 18 C 6.323591 5.872435 5.296599 4.363463 2.818347 19 C 5.754436 4.921000 4.476761 3.858978 2.417107 20 C 4.815784 3.857226 3.150638 2.663622 1.473780 21 C 5.482137 4.792819 2.596564 1.471410 1.575564 22 C 6.616661 6.176478 3.879161 2.616941 2.673206 23 C 8.507465 8.404664 6.080719 4.784810 4.870152 24 C 8.802694 8.378493 6.030821 4.829510 4.730003 25 C 10.203440 9.648871 7.307351 6.184193 5.974196 26 C 11.285937 10.868870 8.483722 7.328111 7.195649 27 C 12.579611 12.061610 9.688000 8.579702 8.374962 28 C 12.891499 12.166949 9.866472 8.845751 8.518963 29 C 11.965875 11.099467 8.883858 7.933783 7.525713 30 C 10.599857 9.794760 7.556432 6.562999 6.190475 31 C 14.291729 13.506366 11.228317 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879596 5.419908 33 H 3.151397 1.080335 2.874137 4.065702 4.433477 34 H 5.149550 5.491359 4.171491 2.767693 2.225736 35 H 7.391327 6.921448 6.321635 5.349452 3.795244 36 H 5.952338 4.887296 2.759246 2.183887 2.210241 37 H 9.278942 9.327623 7.024233 5.724511 5.841907 38 H 11.210050 10.980663 8.580038 7.379468 7.366660 39 H 13.431725 13.001132 10.602638 9.474136 9.315741 40 H 12.398645 11.382399 9.272060 8.418288 7.928018 41 H 9.924905 8.984277 6.846227 5.938458 5.481048 42 H 4.144445 2.665439 1.087237 2.176437 2.903288 43 H 3.897866 3.170900 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636337 3.729879 4.052076 3.624844 2.650160 22 C 3.092659 4.135022 4.649208 4.579714 3.878136 23 C 4.718199 5.569411 6.307023 6.611246 6.137379 24 C 4.833700 5.573210 6.001703 6.182355 5.779602 25 C 6.094675 6.660963 6.900987 7.105831 6.849912 26 C 7.172744 7.728032 8.082147 8.395423 8.157429 27 C 8.381256 8.833842 9.055062 9.369135 9.222067 28 C 8.656479 9.010132 9.005433 9.230149 9.168026 29 C 7.798035 8.124728 7.972135 8.083595 8.035586 30 C 6.483532 6.908646 6.851721 6.937831 6.793243 31 C 10.024064 10.306639 10.218870 10.447942 10.453132 32 H 5.582337 6.220292 6.902673 6.486642 5.656842 33 H 5.540258 6.146030 6.023084 4.903320 3.887685 34 H 1.082934 2.109716 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331130 36 H 3.478591 4.385033 4.368160 3.693217 2.727982 37 H 5.536813 6.330122 7.157634 7.569126 7.140508 38 H 7.225929 7.856014 8.393628 8.769947 8.468451 39 H 9.246961 9.701332 9.994790 10.366127 10.219167 40 H 8.292959 8.531404 8.197602 8.227311 8.255084 41 H 5.928140 6.327350 6.119288 6.070611 5.927834 42 H 4.310607 5.248957 5.263814 4.244435 2.945129 43 H 4.673816 5.869444 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613241 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127005 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230996 32 H 6.309962 7.333523 9.053365 9.471162 10.902316 33 H 5.002886 6.454102 8.788203 8.598625 9.772774 34 H 2.964920 3.067699 4.270518 4.687961 6.036503 35 H 4.858435 5.260367 6.671382 6.278339 6.992215 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751653 4.143997 6.479120 6.199309 7.343150 43 H 3.081658 4.108572 6.086775 6.124486 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244607 13.629706 12.757675 11.381155 33 H 11.050505 12.173465 12.159539 11.018947 9.769882 34 H 6.968406 8.247934 8.695385 7.980255 6.649373 35 H 8.122283 8.979064 8.848447 7.833116 6.839052 36 H 6.261115 7.325514 7.309318 6.224357 4.934106 37 H 2.912920 4.246633 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601367 9.716036 9.741261 8.657725 7.390700 43 H 8.486336 9.700913 9.954377 9.052004 7.739471 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092847 5.545549 6.112556 0.000000 35 H 9.976255 7.940891 7.014264 4.185934 0.000000 36 H 8.628585 6.877394 4.862723 3.975739 5.102274 37 H 6.624866 9.745709 9.765950 4.961053 7.463633 38 H 4.587226 11.773291 11.260086 6.861054 8.498184 39 H 2.673160 14.057187 13.151619 9.032916 9.902252 40 H 2.673733 13.235331 11.204422 8.595529 7.993007 41 H 4.601418 10.754049 8.888956 6.245454 6.144828 42 H 11.049353 5.193822 2.567974 4.796047 6.230221 43 H 11.315222 4.804202 3.524011 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610016 2.252480 0.000000 39 H 8.324506 4.699807 2.461204 0.000000 40 H 6.547598 6.332082 4.958371 4.300149 0.000000 41 H 4.131953 4.784578 4.295095 4.957958 2.484111 42 H 2.488554 7.486894 8.828682 10.682521 8.926433 43 H 3.233011 6.967308 8.513362 10.567593 9.494024 41 42 43 41 H 0.000000 42 H 6.576252 0.000000 43 H 7.116801 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964028967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3011 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2019 749. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000623 -0.000000253 -0.000000778 2 9 -0.000000510 0.000000095 0.000000370 3 9 -0.000001002 0.000001367 0.000000630 4 8 0.000000215 0.000000677 -0.000000667 5 1 0.000000264 0.000001210 -0.000000917 6 7 -0.000000572 0.000002708 -0.000000480 7 7 0.000000025 0.000002110 -0.000000594 8 7 -0.000000394 0.000001762 -0.000000611 9 7 0.000000102 -0.000000595 0.000000064 10 7 0.000000376 -0.000003499 0.000000715 11 6 -0.000000242 0.000002366 -0.000000600 12 6 -0.000000466 0.000002471 0.000000187 13 6 -0.000000105 0.000001386 -0.000000309 14 6 0.000000270 0.000001705 -0.000000484 15 6 -0.000000568 0.000000220 -0.000000183 16 6 -0.000000209 0.000000484 0.000000127 17 6 -0.000000348 0.000000713 0.000000490 18 6 -0.000000911 0.000000038 0.000000913 19 6 -0.000000892 0.000000833 0.000000836 20 6 -0.000000264 0.000001182 0.000000505 21 6 -0.000000059 0.000000304 0.000000357 22 6 0.000000233 -0.000000125 -0.000000305 23 6 0.000000711 -0.000000827 -0.000000457 24 6 0.000000465 -0.000000993 -0.000000247 25 6 0.000000415 -0.000001506 0.000000084 26 6 0.000000802 -0.000001954 -0.000000274 27 6 0.000000750 -0.000002678 -0.000000046 28 6 0.000000414 -0.000002638 0.000000263 29 6 0.000000098 -0.000001939 0.000000522 30 6 0.000000072 -0.000001697 0.000000325 31 6 0.000000236 -0.000002771 0.000001114 32 1 -0.000000086 0.000002684 -0.000000913 33 1 -0.000000754 0.000002482 -0.000000037 34 1 0.000000095 0.000000381 -0.000000248 35 1 -0.000000892 0.000000205 0.000001239 36 1 -0.000000222 0.000000520 0.000000010 37 1 0.000000934 -0.000001271 -0.000000802 38 1 0.000000988 -0.000002020 -0.000000466 39 1 0.000000941 -0.000002914 -0.000000066 40 1 -0.000000199 -0.000001998 0.000000962 41 1 -0.000000179 -0.000001155 0.000000605 42 1 -0.000000282 0.000001459 -0.000000120 43 1 0.000000127 0.000001474 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000094 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= -2.82D-11 DEPred=-5.85D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.90382167D-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: 0.15531 0.84469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 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-0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.576798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320582 7.275787 2 9 0 -1.119151 7.952050 3.828797 3 9 0 3.884863 9.618819 3.853073 4 8 0 3.103383 5.632187 4.900492 5 1 0 3.261703 5.388480 3.966742 6 7 0 5.284403 7.423978 0.958195 7 7 0 4.383081 6.024213 2.473707 8 7 0 4.961326 7.076811 3.091395 9 7 0 2.044156 7.546158 8.476811 10 7 0 -0.357435 9.391264 15.466283 11 6 0 4.599622 6.279318 1.195776 12 6 0 5.489954 7.900223 2.173462 13 6 0 4.931844 7.178731 4.542064 14 6 0 3.527087 6.935593 5.058856 15 6 0 2.413296 8.014041 4.917157 16 6 0 1.054577 7.524854 4.576896 17 6 0 0.110753 8.382456 4.145527 18 6 0 0.345745 9.813709 4.261794 19 6 0 1.634893 10.188167 4.203245 20 6 0 2.660075 9.353691 4.354603 21 6 0 3.056711 7.588223 6.290874 22 6 0 2.273417 6.928337 7.355950 23 6 0 0.972424 5.537705 8.855435 24 6 0 1.307092 6.770671 9.344715 25 6 0 0.949169 7.317500 10.667130 26 6 0 0.335766 6.520317 11.642487 27 6 0 -0.003976 7.049139 12.877421 28 6 0 0.273122 8.393230 13.154183 29 6 0 0.890728 9.198541 12.191430 30 6 0 1.224858 8.659430 10.958102 31 6 0 -0.076165 8.946295 14.435026 32 1 0 4.250951 5.616880 0.416929 33 1 0 5.997911 8.817128 2.434974 34 1 0 0.823170 6.473137 4.691298 35 1 0 -0.477169 10.450447 4.580989 36 1 0 3.682830 8.380606 6.688901 37 1 0 0.394889 4.755524 9.325782 38 1 0 0.127467 5.474636 11.443578 39 1 0 -0.477811 6.429095 13.629939 40 1 0 1.103597 10.238293 12.413207 41 1 0 1.702993 9.273220 10.204097 42 1 0 5.311353 8.158854 4.820304 43 1 0 5.575021 6.403471 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826984 4.935594 4.195359 0.000000 5 H 3.702352 5.077677 4.277501 0.977930 0.000000 6 N 7.608732 7.037381 3.893117 4.848615 4.157634 7 N 5.593462 5.985598 3.882276 2.771389 1.972511 8 N 5.645825 6.187246 2.863692 2.968455 2.550571 9 N 2.567242 5.636957 5.391018 4.192291 5.145747 10 N 9.353926 11.750856 12.365901 11.736432 12.702750 11 C 6.846063 6.514230 4.327167 4.047522 3.203416 12 C 6.913807 6.813449 2.889807 4.275091 3.806548 13 C 4.691550 6.141768 2.743156 2.421476 2.515028 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918330 16 C 3.527467 2.338213 3.594319 2.807937 3.131739 17 C 4.625888 1.340982 3.982215 4.133979 4.350211 18 C 5.554433 2.408149 3.567968 5.049518 5.307779 19 C 5.756297 3.567238 2.347157 4.837311 5.073405 20 C 5.090952 4.064925 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279029 2.400295 3.206630 22 C 1.743979 4.999831 4.701659 2.897951 3.851570 23 C 1.714468 5.955739 7.082473 4.493494 5.400221 24 C 2.543713 6.140657 6.701865 4.926857 5.886726 25 C 3.989449 7.172405 7.768252 6.382399 7.346027 26 C 4.702340 8.075914 9.103394 7.341864 8.292118 27 C 6.078397 9.161684 10.157026 8.677259 9.634450 28 C 6.764902 9.439062 10.052731 9.151893 10.117767 29 C 6.301484 8.690626 8.869593 8.412639 9.369289 30 C 4.984973 7.538020 7.647058 7.027638 7.982917 31 C 8.198680 10.703665 11.319000 10.583014 11.549216 32 H 7.358405 6.777305 5.287402 4.628119 3.692147 33 H 7.414791 7.303676 2.668086 4.959932 4.646372 34 H 2.935181 2.589151 4.468994 2.439330 2.765484 35 H 6.156491 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100953 3.329860 4.066978 37 H 2.445412 6.536584 8.110617 5.261907 6.110529 38 H 4.423785 8.104106 9.429107 7.189775 8.107647 39 H 6.777289 9.939471 11.171140 9.469068 10.413655 40 H 7.129225 9.157489 9.021922 9.036384 9.976015 41 H 4.920209 7.096086 6.724247 6.583801 7.511683 42 H 5.276451 6.509781 2.258741 3.356428 3.550297 43 H 4.720334 6.964688 3.799636 2.590054 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619980 6.142709 0.000000 10 N 15.690288 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894485 12.337355 14 C 4.487995 2.871643 2.438829 3.775485 11.376922 15 C 4.925932 3.716169 3.271737 3.609198 10.993532 16 C 5.567459 4.213581 4.203587 4.023562 11.138043 17 C 6.151782 5.158399 5.132637 4.816374 11.375253 18 C 6.404289 5.818730 5.492180 5.078657 11.234478 19 C 5.611596 5.280375 4.688487 5.040940 11.465620 20 C 4.706005 4.194275 3.475002 4.543030 11.514173 21 C 5.781613 4.333145 3.758426 2.409430 9.954671 22 C 7.088227 5.394851 5.043147 1.300228 8.874959 23 C 9.193344 7.252291 7.176653 2.307781 7.766708 24 C 9.304812 7.565029 7.249218 1.377644 6.863800 25 C 10.633390 8.977556 8.575960 2.459426 5.388839 26 C 11.809306 10.034610 9.737899 3.740649 4.831591 27 C 13.045129 11.337283 10.973663 4.879267 3.508944 28 C 13.220987 11.686598 11.179084 5.072663 2.596050 29 C 12.191760 10.803102 10.192259 4.226010 3.509945 30 C 10.862983 9.428876 8.851608 2.840323 4.833520 31 C 14.583488 13.095671 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331530 14.509826 34 H 5.894298 4.218081 4.477550 4.119744 11.225399 35 H 7.448480 6.903203 6.570962 5.474431 10.937359 36 H 6.026704 4.879631 4.034412 2.564795 9.715328 37 H 10.052089 8.029083 8.068972 3.350892 7.730578 38 H 11.846399 9.943383 9.782235 4.094706 5.635358 39 H 13.955858 12.175948 11.877064 5.844902 3.487276 40 H 12.514664 11.283047 10.572286 4.860808 3.489032 41 H 10.086273 8.803286 8.125976 2.466304 5.652424 42 H 3.931495 3.305284 2.069411 4.941661 12.123978 43 H 4.147419 2.789978 2.085687 5.107584 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620615 1.516421 0.000000 15 C 4.651662 4.123911 2.679836 1.556810 0.000000 16 C 5.054768 5.058652 3.892842 2.587048 1.483644 17 C 5.768376 5.749556 4.984889 3.820853 2.456185 18 C 6.323595 5.872431 5.296600 4.363462 2.818346 19 C 5.754441 4.920996 4.476761 3.858978 2.417107 20 C 4.815787 3.857222 3.150639 2.663621 1.473781 21 C 5.482137 4.792817 2.596564 1.471410 1.575564 22 C 6.616660 6.176476 3.879161 2.616941 2.673206 23 C 8.507463 8.404661 6.080720 4.784810 4.870152 24 C 8.802692 8.378490 6.030821 4.829510 4.730003 25 C 10.203439 9.648869 7.307352 6.184193 5.974196 26 C 11.285935 10.868865 8.483717 7.328109 7.195652 27 C 12.579609 12.061606 9.687997 8.579700 8.374965 28 C 12.891498 12.166948 9.866474 8.845751 8.518963 29 C 11.965875 11.099468 8.883865 7.933784 7.525709 30 C 10.599858 9.794761 7.556439 6.563001 6.190471 31 C 14.291728 13.506365 11.228319 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874137 4.065698 4.433469 34 H 5.149546 5.491352 4.171491 2.767694 2.225735 35 H 7.391332 6.921443 6.321634 5.349450 3.795243 36 H 5.952339 4.887295 2.759248 2.183887 2.210241 37 H 9.278940 9.327620 7.024234 5.724511 5.841907 38 H 11.210046 10.980655 8.580029 7.379464 7.366666 39 H 13.431722 13.001126 10.602632 9.474134 9.315746 40 H 12.398646 11.382402 9.272071 8.418290 7.928012 41 H 9.924906 8.984280 6.846239 5.938462 5.481040 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897865 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624842 2.650159 22 C 3.092660 4.135020 4.649204 4.579712 3.878135 23 C 4.718199 5.569409 6.307018 6.611243 6.137377 24 C 4.833700 5.573207 6.001697 6.182350 5.779600 25 C 6.094674 6.660958 6.900979 7.105825 6.849909 26 C 7.172751 7.728040 8.082151 8.395426 8.157430 27 C 8.381262 8.833847 9.055064 9.369137 9.222068 28 C 8.656477 9.010125 9.005422 9.230142 9.168022 29 C 7.798025 8.124710 7.972112 8.083579 8.035578 30 C 6.483521 6.908626 6.851697 6.937814 6.793235 31 C 10.024061 10.306631 10.218859 10.447934 10.453129 32 H 5.582338 6.220297 6.902680 6.486649 5.656847 33 H 5.540248 6.146020 6.023074 4.903311 3.887676 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368154 3.693212 2.727979 37 H 5.536813 6.330119 7.157628 7.569122 7.140506 38 H 7.225943 7.856032 8.393643 8.769957 8.468455 39 H 9.246971 9.701344 9.994799 10.366132 10.219170 40 H 8.292944 8.531377 8.197570 8.227288 8.255073 41 H 5.928121 6.327319 6.119250 6.070585 5.927821 42 H 4.310609 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022999 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488541 5.517928 4.953509 3.764532 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333523 9.053363 9.471161 10.902315 33 H 5.002882 6.454099 8.788200 8.598622 9.772771 34 H 2.964923 3.067701 4.270520 4.687963 6.036505 35 H 4.858430 5.260360 6.671375 6.278330 6.992203 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292700 4.840150 2.723310 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406431 40 H 6.951294 6.156309 5.896650 4.634809 3.406415 41 H 4.470468 3.733069 4.038155 2.675450 2.146507 42 H 2.751656 4.143999 6.479121 6.199311 7.343153 43 H 3.081659 4.108573 6.086776 6.124487 7.397214 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629706 12.757674 11.381154 33 H 11.050499 12.173460 12.159537 11.018948 9.769883 34 H 6.968416 8.247942 8.695386 7.980249 6.649366 35 H 8.122286 8.979064 8.848431 7.833085 6.839021 36 H 6.261112 7.325511 7.309319 6.224361 4.934111 37 H 2.912922 4.246634 5.282461 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716034 9.741265 8.657735 7.390709 43 H 8.486329 9.700908 9.954380 9.052015 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092847 5.545546 6.112547 0.000000 35 H 9.976238 7.940899 7.014255 4.185934 0.000000 36 H 8.628586 6.877395 4.862720 3.975740 5.102266 37 H 6.624865 9.745707 9.765947 4.961054 7.463625 38 H 4.587227 11.773289 11.260076 6.861071 8.498200 39 H 2.673160 14.057187 13.151612 9.032928 9.902260 40 H 2.673733 13.235330 11.204425 8.595517 7.992963 41 H 4.601418 10.754049 8.888960 6.245439 6.144779 42 H 11.049357 5.193823 2.567973 4.796048 6.230221 43 H 11.315226 4.804200 3.524016 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610009 2.252487 0.000000 39 H 8.324502 4.699810 2.461204 0.000000 40 H 6.547605 6.332079 4.958371 4.300149 0.000000 41 H 4.131963 4.784575 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828673 10.682516 8.926447 43 H 3.233015 6.967309 8.513348 10.567584 9.494041 41 42 43 41 H 0.000000 42 H 6.576268 0.000000 43 H 7.116821 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966586645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000018 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-15 for 3420 2676. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000629 -0.000000227 -0.000000712 2 9 -0.000000401 0.000000164 0.000000411 3 9 -0.000000802 0.000001419 0.000000510 4 8 0.000000271 0.000000799 -0.000000684 5 1 0.000000271 0.000001242 -0.000000857 6 7 -0.000000542 0.000002717 -0.000000340 7 7 -0.000000032 0.000001988 -0.000000655 8 7 -0.000000277 0.000001893 -0.000000478 9 7 0.000000172 -0.000000518 -0.000000025 10 7 0.000000359 -0.000003454 0.000000793 11 6 -0.000000163 0.000002523 -0.000000684 12 6 -0.000000503 0.000002426 -0.000000177 13 6 -0.000000095 0.000001446 -0.000000362 14 6 0.000000064 0.000001169 -0.000000329 15 6 -0.000000431 0.000000558 0.000000033 16 6 -0.000000182 0.000000465 0.000000090 17 6 -0.000000432 0.000000506 0.000000462 18 6 -0.000000850 0.000000314 0.000000901 19 6 -0.000000968 0.000000772 0.000000876 20 6 -0.000000554 0.000001019 0.000000575 21 6 -0.000000033 0.000000391 0.000000043 22 6 0.000000181 -0.000000130 -0.000000265 23 6 0.000000680 -0.000000967 -0.000000529 24 6 0.000000446 -0.000001016 -0.000000238 25 6 0.000000413 -0.000001540 0.000000038 26 6 0.000000683 -0.000002029 -0.000000130 27 6 0.000000709 -0.000002528 -0.000000014 28 6 0.000000383 -0.000002505 0.000000436 29 6 0.000000080 -0.000002063 0.000000645 30 6 0.000000131 -0.000001501 0.000000439 31 6 0.000000344 -0.000002997 0.000000702 32 1 -0.000000105 0.000002661 -0.000000843 33 1 -0.000000735 0.000002426 0.000000015 34 1 0.000000081 0.000000401 -0.000000241 35 1 -0.000000908 0.000000119 0.000001186 36 1 -0.000000219 0.000000461 0.000000078 37 1 0.000000945 -0.000001249 -0.000000771 38 1 0.000000949 -0.000001996 -0.000000507 39 1 0.000000915 -0.000002877 -0.000000131 40 1 -0.000000148 -0.000002059 0.000000959 41 1 -0.000000120 -0.000001194 0.000000598 42 1 -0.000000313 0.000001479 -0.000000112 43 1 0.000000107 0.000001492 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000019 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= 9.09D-13 DEPred=-3.58D-11 R=-2.54D-02 Trust test=-2.54D-02 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.26755475D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 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2.09681 A7 2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.461977D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320582 7.275786 2 9 0 -1.119150 7.952054 3.828795 3 9 0 3.884867 9.618820 3.853077 4 8 0 3.103382 5.632187 4.900493 5 1 0 3.261702 5.388480 3.966743 6 7 0 5.284398 7.423977 0.958195 7 7 0 4.383082 6.024210 2.473708 8 7 0 4.961326 7.076809 3.091395 9 7 0 2.044156 7.546158 8.476811 10 7 0 -0.357435 9.391263 15.466283 11 6 0 4.599620 6.279316 1.195776 12 6 0 5.489950 7.900223 2.173462 13 6 0 4.931845 7.178729 4.542064 14 6 0 3.527087 6.935593 5.058856 15 6 0 2.413297 8.014041 4.917157 16 6 0 1.054578 7.524856 4.576895 17 6 0 0.110755 8.382459 4.145527 18 6 0 0.345748 9.813712 4.261794 19 6 0 1.634896 10.188169 4.203246 20 6 0 2.660077 9.353692 4.354605 21 6 0 3.056712 7.588222 6.290875 22 6 0 2.273417 6.928337 7.355950 23 6 0 0.972423 5.537705 8.855434 24 6 0 1.307091 6.770671 9.344715 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335771 6.520316 11.642489 27 6 0 -0.003970 7.049137 12.877423 28 6 0 0.273121 8.393229 13.154183 29 6 0 0.890722 9.198542 12.191428 30 6 0 1.224851 8.659432 10.958100 31 6 0 -0.076165 8.946295 14.435026 32 1 0 4.250950 5.616878 0.416930 33 1 0 5.997905 8.817129 2.434973 34 1 0 0.823170 6.473138 4.691296 35 1 0 -0.477165 10.450450 4.580990 36 1 0 3.682830 8.380605 6.688901 37 1 0 0.394887 4.755524 9.325781 38 1 0 0.127478 5.474632 11.443582 39 1 0 -0.477801 6.429091 13.629942 40 1 0 1.103585 10.238296 12.413203 41 1 0 1.702983 9.273224 10.204093 42 1 0 5.311356 8.158851 4.820305 43 1 0 5.575021 6.403467 4.967583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826982 4.935594 4.195359 0.000000 5 H 3.702351 5.077677 4.277503 0.977930 0.000000 6 N 7.608730 7.037374 3.893117 4.848614 4.157633 7 N 5.593461 5.985599 3.882280 2.771389 1.972511 8 N 5.645824 6.187244 2.863693 2.968455 2.550571 9 N 2.567242 5.636958 5.391016 4.192290 5.145746 10 N 9.353926 11.750857 12.365899 11.736431 12.702750 11 C 6.846061 6.514228 4.327170 4.047521 3.203415 12 C 6.913805 6.813443 2.889805 4.275090 3.806547 13 C 4.691550 6.141768 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918330 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625889 1.340982 3.982215 4.133979 4.350212 18 C 5.554433 2.408149 3.567968 5.049518 5.307779 19 C 5.756297 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743979 4.999832 4.701658 2.897950 3.851570 23 C 1.714468 5.955741 7.082472 4.493493 5.400220 24 C 2.543713 6.140658 6.701863 4.926856 5.886726 25 C 3.989449 7.172406 7.768250 6.382398 7.346027 26 C 4.702340 8.075920 9.103392 7.341863 8.292117 27 C 6.078397 9.161689 10.157024 8.677257 9.634449 28 C 6.764902 9.439063 10.052729 9.151892 10.117766 29 C 6.301484 8.690623 8.869591 8.412639 9.369288 30 C 4.984973 7.538017 7.647056 7.027638 7.982917 31 C 8.198680 10.703666 11.318998 10.583013 11.549215 32 H 7.358404 6.777303 5.287406 4.628119 3.692147 33 H 7.414789 7.303668 2.668081 4.959930 4.646371 34 H 2.935182 2.589151 4.468994 2.439329 2.765484 35 H 6.156491 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100950 3.329860 4.066978 37 H 2.445413 6.536586 8.110616 5.261906 6.110528 38 H 4.423786 8.104114 9.429106 7.189774 8.107645 39 H 6.777289 9.939478 11.171139 9.469066 10.413654 40 H 7.129225 9.157483 9.021920 9.036384 9.976015 41 H 4.920209 7.096079 6.724245 6.583802 7.511683 42 H 5.276451 6.509782 2.258741 3.356428 3.550296 43 H 4.720333 6.964688 3.799636 2.590053 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142708 0.000000 10 N 15.690287 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192431 14.598431 13 C 3.609509 2.431492 1.454543 4.894485 12.337356 14 C 4.487993 2.871644 2.438829 3.775485 11.376922 15 C 4.925929 3.716170 3.271736 3.609198 10.993532 16 C 5.567454 4.213582 4.203586 4.023563 11.138044 17 C 6.151777 5.158400 5.132636 4.816374 11.375254 18 C 6.404285 5.818732 5.492179 5.078656 11.234478 19 C 5.611593 5.280377 4.688486 5.040939 11.465620 20 C 4.706002 4.194278 3.475002 4.543029 11.514173 21 C 5.781612 4.333146 3.758426 2.409430 9.954671 22 C 7.088225 5.394851 5.043146 1.300228 8.874959 23 C 9.193342 7.252290 7.176652 2.307781 7.766707 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633389 8.977556 8.575959 2.459426 5.388839 26 C 11.809304 10.034610 9.737897 3.740649 4.831591 27 C 13.045127 11.337283 10.973662 4.879266 3.508944 28 C 13.220986 11.686598 11.179084 5.072663 2.596050 29 C 12.191759 10.803103 10.192260 4.226010 3.509945 30 C 10.862981 9.428877 8.851609 2.840323 4.833520 31 C 14.583486 13.095671 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226384 2.129342 7.331528 14.509825 34 H 5.894293 4.218081 4.477548 4.119745 11.225400 35 H 7.448476 6.903205 6.570961 5.474430 10.937358 36 H 6.026703 4.879632 4.034413 2.564795 9.715328 37 H 10.052087 8.029082 8.068971 3.350892 7.730577 38 H 11.846397 9.943382 9.782233 4.094705 5.635358 39 H 13.955856 12.175947 11.877063 5.844902 3.487276 40 H 12.514663 11.283048 10.572287 4.860809 3.489032 41 H 10.086272 8.803288 8.125977 2.466305 5.652424 42 H 3.931495 3.305284 2.069411 4.941662 12.123980 43 H 4.147420 2.789976 2.085687 5.107585 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651661 4.123907 2.679837 1.556810 0.000000 16 C 5.054766 5.058648 3.892842 2.587049 1.483643 17 C 5.768375 5.749551 4.984889 3.820853 2.456185 18 C 6.323594 5.872426 5.296600 4.363461 2.818346 19 C 5.754441 4.920992 4.476762 3.858978 2.417108 20 C 4.815788 3.857219 3.150639 2.663621 1.473781 21 C 5.482137 4.792816 2.596565 1.471410 1.575565 22 C 6.616660 6.176474 3.879161 2.616941 2.673206 23 C 8.507462 8.404659 6.080719 4.784810 4.870153 24 C 8.802691 8.378488 6.030822 4.829510 4.730003 25 C 10.203438 9.648868 7.307352 6.184193 5.974196 26 C 11.285933 10.868863 8.483716 7.328109 7.195653 27 C 12.579608 12.061604 9.687997 8.579699 8.374966 28 C 12.891498 12.166947 9.866474 8.845751 8.518963 29 C 11.965875 11.099467 8.883867 7.933785 7.525709 30 C 10.599857 9.794760 7.556441 6.563001 6.190470 31 C 14.291728 13.506364 11.228320 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065696 4.433464 34 H 5.149544 5.491347 4.171491 2.767694 2.225735 35 H 7.391331 6.921438 6.321634 5.349450 3.795243 36 H 5.952339 4.887294 2.759249 2.183887 2.210240 37 H 9.278938 9.327618 7.024234 5.724511 5.841907 38 H 11.210044 10.980652 8.580026 7.379463 7.366668 39 H 13.431721 13.001124 10.602630 9.474133 9.315747 40 H 12.398647 11.382402 9.272074 8.418291 7.928011 41 H 9.924906 8.984280 6.846243 5.938463 5.481039 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170903 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624841 2.650159 22 C 3.092660 4.135020 4.649204 4.579711 3.878134 23 C 4.718200 5.569410 6.307019 6.611244 6.137377 24 C 4.833701 5.573207 6.001697 6.182350 5.779599 25 C 6.094675 6.660959 6.900979 7.105825 6.849909 26 C 7.172754 7.728044 8.082154 8.395428 8.157431 27 C 8.381264 8.833851 9.055067 9.369138 9.222068 28 C 8.656478 9.010126 9.005422 9.230142 9.168022 29 C 7.798024 8.124707 7.972109 8.083577 8.035576 30 C 6.483520 6.908624 6.851693 6.937812 6.793233 31 C 10.024062 10.306632 10.218859 10.447934 10.453128 32 H 5.582337 6.220296 6.902681 6.486650 5.656849 33 H 5.540242 6.146012 6.023067 4.903303 3.887670 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368153 3.693210 2.727977 37 H 5.536814 6.330120 7.157628 7.569123 7.140506 38 H 7.225948 7.856039 8.393648 8.769961 8.468457 39 H 9.246975 9.701350 9.994803 10.366135 10.219171 40 H 8.292941 8.531372 8.197564 8.227284 8.255071 41 H 5.928117 6.327312 6.119243 6.070579 5.927817 42 H 4.310610 5.248960 5.263816 4.244438 2.945131 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488541 5.517928 4.953509 3.764532 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333523 9.053362 9.471161 10.902314 33 H 5.002880 6.454096 8.788197 8.598619 9.772769 34 H 2.964923 3.067703 4.270522 4.687964 6.036506 35 H 4.858429 5.260359 6.671375 6.278329 6.992202 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292699 4.840150 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951294 6.156309 5.896649 4.634809 3.406415 41 H 4.470469 3.733070 4.038155 2.675450 2.146507 42 H 2.751657 4.144000 6.479122 6.199312 7.343154 43 H 3.081660 4.108573 6.086776 6.124487 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050496 12.173457 12.159535 11.018948 9.769882 34 H 6.968419 8.247945 8.695387 7.980248 6.649365 35 H 8.122290 8.979067 8.848431 7.833080 6.839015 36 H 6.261111 7.325511 7.309319 6.224363 4.934112 37 H 2.912923 4.246635 5.282461 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716034 9.741266 8.657738 7.390713 43 H 8.486328 9.700907 9.954382 9.052018 7.739486 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092848 5.545544 6.112542 0.000000 35 H 9.976237 7.940900 7.014247 4.185934 0.000000 36 H 8.628587 6.877396 4.862718 3.975741 5.102265 37 H 6.624865 9.745705 9.765944 4.961056 7.463625 38 H 4.587227 11.773288 11.260073 6.861076 8.498207 39 H 2.673161 14.057186 13.151609 9.032932 9.902266 40 H 2.673733 13.235330 11.204425 8.595515 7.992955 41 H 4.601418 10.754049 8.888960 6.245437 6.144770 42 H 11.049359 5.193823 2.567973 4.796049 6.230222 43 H 11.315227 4.804199 3.524018 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610008 2.252489 0.000000 39 H 8.324501 4.699810 2.461204 0.000000 40 H 6.547606 6.332078 4.958371 4.300149 0.000000 41 H 4.131966 4.784575 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828671 10.682515 8.926451 43 H 3.233017 6.967309 8.513344 10.567582 9.494046 41 42 43 41 H 0.000000 42 H 6.576273 0.000000 43 H 7.116827 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967409037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2881 1789. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000617 -0.000000225 -0.000000683 2 9 -0.000000372 0.000000187 0.000000432 3 9 -0.000000755 0.000001451 0.000000479 4 8 0.000000311 0.000000890 -0.000000708 5 1 0.000000279 0.000001244 -0.000000838 6 7 -0.000000510 0.000002672 -0.000000291 7 7 -0.000000097 0.000001985 -0.000000711 8 7 -0.000000204 0.000001941 -0.000000372 9 7 0.000000174 -0.000000532 -0.000000057 10 7 0.000000351 -0.000003441 0.000000802 11 6 -0.000000139 0.000002586 -0.000000725 12 6 -0.000000525 0.000002398 -0.000000323 13 6 -0.000000111 0.000001461 -0.000000385 14 6 -0.000000007 0.000000948 -0.000000304 15 6 -0.000000344 0.000000695 0.000000119 16 6 -0.000000202 0.000000485 0.000000072 17 6 -0.000000432 0.000000394 0.000000453 18 6 -0.000000825 0.000000428 0.000000899 19 6 -0.000000944 0.000000741 0.000000922 20 6 -0.000000683 0.000000945 0.000000534 21 6 -0.000000055 0.000000428 -0.000000072 22 6 0.000000195 -0.000000128 -0.000000228 23 6 0.000000680 -0.000000974 -0.000000554 24 6 0.000000437 -0.000001021 -0.000000194 25 6 0.000000416 -0.000001542 0.000000027 26 6 0.000000665 -0.000002020 -0.000000133 27 6 0.000000676 -0.000002532 -0.000000010 28 6 0.000000391 -0.000002505 0.000000418 29 6 0.000000115 -0.000002063 0.000000631 30 6 0.000000140 -0.000001504 0.000000465 31 6 0.000000348 -0.000003017 0.000000709 32 1 -0.000000114 0.000002651 -0.000000816 33 1 -0.000000714 0.000002416 0.000000051 34 1 0.000000075 0.000000396 -0.000000234 35 1 -0.000000928 0.000000092 0.000001171 36 1 -0.000000214 0.000000446 0.000000110 37 1 0.000000938 -0.000001238 -0.000000759 38 1 0.000000938 -0.000001989 -0.000000514 39 1 0.000000905 -0.000002858 -0.000000136 40 1 -0.000000140 -0.000002071 0.000000972 41 1 -0.000000106 -0.000001205 0.000000598 42 1 -0.000000334 0.000001487 -0.000000109 43 1 0.000000108 0.000001498 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.46418007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97738 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 -0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 1.94499 -0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A31 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 -0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 0.00000 0.00000 2.18359 A40 2.16457 0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13377 -0.00000 0.00000 -0.00000 -0.00000 2.13377 A43 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A44 2.18329 0.00000 0.00000 -0.00000 -0.00000 2.18329 A45 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 A46 2.13255 -0.00000 0.00000 -0.00000 -0.00000 2.13255 A47 1.93688 0.00000 0.00000 0.00000 0.00000 1.93688 A48 1.94707 0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99307 -0.00000 0.00000 -0.00000 -0.00000 1.99307 A50 2.19261 0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A52 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 0.00000 0.00000 0.00000 0.00000 2.24943 A55 1.99642 -0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 -0.00000 0.00000 -0.00000 -0.00000 2.07822 A57 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08753 0.00000 0.00000 0.00000 0.00000 2.08754 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 -0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13910 0.00000 0.00000 -0.00000 -0.00000 3.13910 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 -0.00000 0.00000 0.00000 0.00000 3.12607 D5 -0.88905 -0.00000 0.00000 -0.00000 -0.00000 -0.88905 D6 1.65905 0.00000 0.00000 -0.00000 -0.00000 1.65905 D7 2.87905 -0.00000 0.00000 -0.00000 -0.00000 2.87905 D8 -0.00721 -0.00000 0.00000 -0.00000 -0.00000 -0.00721 D9 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D10 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D11 -3.12832 -0.00000 0.00000 -0.00000 -0.00000 -3.12832 D12 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D13 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D14 0.00512 -0.00000 0.00000 0.00000 0.00000 0.00512 D15 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D16 -0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00357 D17 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D18 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D19 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D20 -0.84182 0.00000 0.00000 0.00001 0.00001 -0.84180 D21 -2.99328 0.00000 0.00000 0.00001 0.00001 -2.99326 D22 1.21245 0.00000 0.00000 0.00001 0.00001 1.21247 D23 2.29150 0.00000 0.00000 0.00002 0.00002 2.29152 D24 0.14004 0.00000 0.00000 0.00002 0.00002 0.14006 D25 -1.93741 0.00000 0.00000 0.00002 0.00002 -1.93740 D26 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D27 -3.13565 -0.00000 0.00000 -0.00000 -0.00000 -3.13565 D28 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D29 -3.13755 0.00000 0.00000 -0.00000 -0.00000 -3.13755 D30 1.19945 0.00000 0.00000 -0.00000 -0.00000 1.19944 D31 -1.30715 0.00000 0.00000 -0.00000 -0.00000 -1.30716 D32 -2.61051 -0.00000 0.00000 0.00000 0.00000 -2.61051 D33 -2.97593 0.00000 0.00000 -0.00000 -0.00000 -2.97593 D34 0.80066 0.00000 0.00000 -0.00000 -0.00000 0.80065 D35 -0.50270 -0.00000 0.00000 0.00000 0.00000 -0.50270 D36 -0.87285 0.00000 0.00000 -0.00000 -0.00000 -0.87285 D37 2.90374 0.00000 0.00000 -0.00000 -0.00000 2.90373 D38 1.60038 -0.00000 0.00000 0.00000 0.00000 1.60038 D39 -0.04246 0.00000 0.00000 0.00000 0.00000 -0.04246 D40 -2.56167 0.00000 0.00000 0.00001 0.00001 -2.56166 D41 2.45405 0.00000 0.00000 0.00000 0.00000 2.45405 D42 -0.06516 0.00000 0.00000 0.00001 0.00001 -0.06515 D43 0.07370 -0.00000 0.00000 0.00000 0.00000 0.07370 D44 2.66504 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 -0.00000 0.00000 -0.00000 -0.00000 -2.39173 D46 0.19962 0.00000 0.00000 -0.00001 -0.00001 0.19962 D47 -2.88224 -0.00000 0.00000 0.00001 0.00001 -2.88224 D48 0.27401 -0.00000 0.00000 0.00001 0.00001 0.27401 D49 -0.29369 -0.00000 0.00000 0.00000 0.00000 -0.29369 D50 2.86256 -0.00000 0.00000 0.00000 0.00000 2.86256 D51 2.28231 0.00000 0.00000 0.00001 0.00001 2.28232 D52 -0.84463 0.00000 0.00000 0.00001 0.00001 -0.84462 D53 0.08565 0.00000 0.00000 -0.00000 -0.00000 0.08565 D54 3.07840 -0.00000 0.00000 -0.00001 -0.00001 3.07839 D55 -2.46149 0.00000 0.00000 0.00000 0.00000 -2.46149 D56 0.53125 -0.00000 0.00000 0.00000 0.00000 0.53125 D57 1.25642 0.00000 0.00000 -0.00000 -0.00000 1.25642 D58 -2.03402 -0.00000 0.00000 -0.00000 -0.00000 -2.03402 D59 -0.19847 -0.00000 0.00000 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0.00000 0.00000 1.18585 D78 -1.96862 -0.00000 0.00000 0.00000 0.00000 -1.96862 D79 -2.74630 -0.00000 0.00000 0.00000 0.00000 -2.74629 D80 0.38243 -0.00000 0.00000 0.00000 0.00000 0.38243 D81 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D83 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01283 -0.00000 0.00000 -0.00004 -0.00004 -3.01287 D86 0.12959 -0.00000 0.00000 -0.00004 -0.00004 0.12954 D87 0.13710 -0.00000 0.00000 -0.00005 -0.00005 0.13706 D88 -3.00367 -0.00000 0.00000 -0.00005 -0.00005 -3.00371 D89 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.019821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602487 5.320579 7.275792 2 9 0 -1.119155 7.952025 3.828793 3 9 0 3.884850 9.618820 3.853065 4 8 0 3.103388 5.632187 4.900494 5 1 0 3.261707 5.388482 3.966744 6 7 0 5.284412 7.423983 0.958197 7 7 0 4.383078 6.024224 2.473707 8 7 0 4.961327 7.076820 3.091396 9 7 0 2.044154 7.546160 8.476811 10 7 0 -0.357427 9.391265 15.466286 11 6 0 4.599624 6.279328 1.195776 12 6 0 5.489962 7.900228 2.173464 13 6 0 4.931843 7.178741 4.542064 14 6 0 3.527086 6.935595 5.058857 15 6 0 2.413291 8.014039 4.917157 16 6 0 1.054574 7.524844 4.576897 17 6 0 0.110746 8.382439 4.145522 18 6 0 0.345731 9.813695 4.261781 19 6 0 1.634877 10.188158 4.203233 20 6 0 2.660063 9.353688 4.354597 21 6 0 3.056708 7.588225 6.290874 22 6 0 2.273417 6.928338 7.355951 23 6 0 0.972432 5.537702 8.855440 24 6 0 1.307094 6.770671 9.344717 25 6 0 0.949171 7.317501 10.667131 26 6 0 0.335731 6.520329 11.642476 27 6 0 -0.004008 7.049151 12.877409 28 6 0 0.273126 8.393231 13.154186 29 6 0 0.890767 9.198531 12.191446 30 6 0 1.224894 8.659421 10.958118 31 6 0 -0.076158 8.946297 14.435030 32 1 0 4.250951 5.616891 0.416929 33 1 0 5.997924 8.817130 2.434977 34 1 0 0.823172 6.473126 4.691305 35 1 0 -0.477188 10.450429 4.580970 36 1 0 3.682825 8.380610 6.688900 37 1 0 0.394905 4.755517 9.325790 38 1 0 0.127400 5.474656 11.443555 39 1 0 -0.477872 6.429115 13.629917 40 1 0 1.103664 10.238276 12.413233 41 1 0 1.703057 9.273203 10.204123 42 1 0 5.311346 8.158866 4.820305 43 1 0 5.575024 6.403484 4.967586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949716 5.274359 0.000000 4 O 2.826985 4.935591 4.195358 0.000000 5 H 3.702353 5.077670 4.277498 0.977930 0.000000 6 N 7.608738 7.037387 3.893115 4.848619 4.157638 7 N 5.593462 5.985586 3.882264 2.771389 1.972511 8 N 5.645827 6.187245 2.863688 2.968457 2.550574 9 N 2.567241 5.636960 5.391021 4.192292 5.145747 10 N 9.353927 11.750868 12.365905 11.736433 12.702751 11 C 6.846066 6.514224 4.327158 4.047524 3.203418 12 C 6.913812 6.813459 2.889810 4.275095 3.806552 13 C 4.691550 6.141767 2.743155 2.421476 2.515030 14 C 3.350696 4.912611 2.963381 1.379663 1.912249 15 C 3.670870 3.696830 2.423448 2.479865 2.918329 16 C 3.527467 2.338213 3.594319 2.807936 3.131735 17 C 4.625890 1.340981 3.982214 4.133978 4.350206 18 C 5.554438 2.408149 3.567967 5.049518 5.307775 19 C 5.756300 3.567238 2.347157 4.837310 5.073401 20 C 5.090954 4.064925 1.349790 3.787362 4.029300 21 C 2.868282 4.861278 3.279031 2.400296 3.206630 22 C 1.743979 4.999833 4.701662 2.897952 3.851571 23 C 1.714468 5.955743 7.082475 4.493495 5.400222 24 C 2.543713 6.140660 6.701868 4.926859 5.886727 25 C 3.989449 7.172410 7.768255 6.382401 7.346028 26 C 4.702340 8.075896 9.103396 7.341868 8.292121 27 C 6.078397 9.161670 10.157028 8.677262 9.634453 28 C 6.764903 9.439072 10.052735 9.151894 10.117768 29 C 6.301485 8.690658 8.869598 8.412638 9.369288 30 C 4.984974 7.538054 7.647064 7.027637 7.982916 31 C 8.198681 10.703676 11.319004 10.583015 11.549217 32 H 7.358407 6.777293 5.287390 4.628119 3.692148 33 H 7.414797 7.303694 2.668101 4.959937 4.646377 34 H 2.935178 2.589151 4.468994 2.439329 2.765483 35 H 6.156498 2.686990 4.499866 6.011495 6.322967 36 H 3.746470 5.605614 3.100958 3.329860 4.066977 37 H 2.445412 6.536590 8.110619 5.261907 6.110530 38 H 4.423785 8.104065 9.429108 7.189782 8.107652 39 H 6.777289 9.939443 11.171141 9.469073 10.413658 40 H 7.129227 9.157537 9.021929 9.036382 9.976013 41 H 4.920210 7.096141 6.724255 6.583798 7.511680 42 H 5.276450 6.509779 2.258741 3.356428 3.550297 43 H 4.720333 6.964686 3.799635 2.590054 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188025 6.619978 6.142709 0.000000 10 N 15.690290 14.234341 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192436 14.598434 13 C 3.609509 2.431492 1.454543 4.894484 12.337352 14 C 4.487998 2.871640 2.438830 3.775485 11.376922 15 C 4.925939 3.716164 3.271739 3.609197 10.993532 16 C 5.567468 4.213574 4.203589 4.023561 11.138046 17 C 6.151788 5.158387 5.132636 4.816377 11.375263 18 C 6.404292 5.818717 5.492178 5.078664 11.234492 19 C 5.611598 5.280361 4.688484 5.040945 11.465630 20 C 4.706007 4.194265 3.475000 4.543032 11.514178 21 C 5.781616 4.333142 3.758426 2.409431 9.954671 22 C 7.088231 5.394849 5.043148 1.300228 8.874959 23 C 9.193349 7.252291 7.176654 2.307781 7.766709 24 C 9.304816 7.565028 7.249219 1.377644 6.863800 25 C 10.633394 8.977555 8.575960 2.459426 5.388839 26 C 11.809312 10.034613 9.737904 3.740651 4.831591 27 C 13.045134 11.337285 10.973668 4.879268 3.508944 28 C 13.220990 11.686596 11.179084 5.072663 2.596050 29 C 12.191761 10.803097 10.192253 4.226008 3.509945 30 C 10.862983 9.428871 8.851603 2.840320 4.833521 31 C 14.583490 13.095669 12.551862 6.477382 1.157842 32 H 2.150952 2.100883 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331536 14.509829 34 H 5.894310 4.218078 4.477553 4.119740 11.225399 35 H 7.448482 6.903190 6.570960 5.474442 10.937380 36 H 6.026705 4.879627 4.034411 2.564795 9.715326 37 H 10.052094 8.029083 8.068973 3.350892 7.730580 38 H 11.846408 9.943390 9.782247 4.094710 5.635357 39 H 13.955865 12.175951 11.877072 5.844904 3.487276 40 H 12.514662 11.283039 10.572276 4.860806 3.489032 41 H 10.086271 8.803278 8.125965 2.466299 5.652424 42 H 3.931496 3.305283 2.069411 4.941658 12.123973 43 H 4.147418 2.789983 2.085688 5.107583 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620620 1.516422 0.000000 15 C 4.651662 4.123920 2.679836 1.556811 0.000000 16 C 5.054767 5.058663 3.892841 2.587048 1.483644 17 C 5.768370 5.749565 4.984888 3.820853 2.456186 18 C 6.323586 5.872439 5.296599 4.363463 2.818347 19 C 5.754431 4.921003 4.476760 3.858978 2.417107 20 C 4.815780 3.857229 3.150638 2.663622 1.473780 21 C 5.482137 4.792821 2.596563 1.471410 1.575563 22 C 6.616661 6.176480 3.879161 2.616941 2.673205 23 C 8.507466 8.404666 6.080719 4.784810 4.870152 24 C 8.802694 8.378494 6.030821 4.829510 4.730002 25 C 10.203440 9.648873 7.307351 6.184193 5.974196 26 C 11.285938 10.868873 8.483725 7.328112 7.195646 27 C 12.579611 12.061613 9.688003 8.579702 8.374960 28 C 12.891499 12.166951 9.866472 8.845751 8.518963 29 C 11.965873 11.099466 8.883855 7.933782 7.525714 30 C 10.599856 9.794760 7.556429 6.562998 6.190477 31 C 14.291728 13.506367 11.228317 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879595 5.419905 33 H 3.151397 1.080335 2.874137 4.065705 4.433483 34 H 5.149550 5.491363 4.171491 2.767693 2.225736 35 H 7.391322 6.921451 6.321635 5.349453 3.795245 36 H 5.952337 4.887297 2.759246 2.183887 2.210241 37 H 9.278943 9.327624 7.024233 5.724510 5.841908 38 H 11.210052 10.980668 8.580044 7.379471 7.366657 39 H 13.431726 13.001136 10.602642 9.474138 9.315738 40 H 12.398643 11.382397 9.272055 8.418286 7.928020 41 H 9.924903 8.984275 6.846220 5.938456 5.481052 42 H 4.144445 2.665439 1.087237 2.176437 2.903288 43 H 3.897867 3.170898 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636337 3.729879 4.052077 3.624844 2.650161 22 C 3.092659 4.135022 4.649209 4.579715 3.878136 23 C 4.718199 5.569412 6.307025 6.611248 6.137379 24 C 4.833699 5.573210 6.001704 6.182355 5.779602 25 C 6.094674 6.660963 6.900988 7.105832 6.849912 26 C 7.172739 7.728026 8.082142 8.395420 8.157426 27 C 8.381252 8.833837 9.055058 9.369132 9.222066 28 C 8.656480 9.010134 9.005435 9.230151 9.168026 29 C 7.798039 8.124736 7.972144 8.083601 8.035588 30 C 6.483536 6.908654 6.851730 6.937837 6.793246 31 C 10.024064 10.306640 10.218873 10.447943 10.453133 32 H 5.582333 6.220285 6.902665 6.486634 5.656837 33 H 5.540265 6.146038 6.023093 4.903329 3.887693 34 H 1.082934 2.109716 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331130 36 H 3.478591 4.385034 4.368162 3.693219 2.727983 37 H 5.536814 6.330124 7.157637 7.569128 7.140509 38 H 7.225920 7.856002 8.393617 8.769940 8.468447 39 H 9.246955 9.701324 9.994782 10.366121 10.219164 40 H 8.292966 8.531416 8.197616 8.227320 8.255089 41 H 5.928149 6.327365 6.119305 6.070623 5.927840 42 H 4.310607 5.248957 5.263814 4.244435 2.945129 43 H 4.673815 5.869444 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613241 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507172 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953512 3.764532 2.421822 30 C 5.127004 4.131786 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309960 7.333523 9.053365 9.471162 10.902315 33 H 5.002889 6.454105 8.788205 8.598627 9.772777 34 H 2.964920 3.067697 4.270517 4.687959 6.036501 35 H 4.858436 5.260368 6.671385 6.278342 6.992217 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292706 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068889 4.654643 3.406432 40 H 6.951290 6.156307 5.896652 4.634810 3.406416 41 H 4.470463 3.733066 4.038158 2.675450 2.146507 42 H 2.751653 4.143997 6.479119 6.199309 7.343150 43 H 3.081658 4.108572 6.086775 6.124486 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629705 12.757673 11.381153 33 H 11.050509 12.173469 12.159541 11.018948 9.769883 34 H 6.968400 8.247930 8.695385 7.980258 6.649377 35 H 8.122277 8.979059 8.848450 7.833128 6.839065 36 H 6.261117 7.325515 7.309318 6.224355 4.934103 37 H 2.912919 4.246633 5.282463 5.310202 4.312057 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601369 9.716038 9.741260 8.657721 7.390696 43 H 8.486341 9.700917 9.954377 9.052000 7.739467 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092846 5.545547 6.112563 0.000000 35 H 9.976259 7.940883 7.014273 4.185934 0.000000 36 H 8.628585 6.877392 4.862725 3.975739 5.102277 37 H 6.624867 9.745709 9.765952 4.961053 7.463637 38 H 4.587226 11.773291 11.260092 6.861045 8.498172 39 H 2.673160 14.057187 13.151624 9.032909 9.902243 40 H 2.673733 13.235329 11.204421 8.595534 7.993025 41 H 4.601418 10.754047 8.888955 6.245461 6.144850 42 H 11.049352 5.193822 2.567974 4.796046 6.230222 43 H 11.315222 4.804204 3.524008 4.760386 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610020 2.252477 0.000000 39 H 8.324509 4.699806 2.461204 0.000000 40 H 6.547594 6.332084 4.958371 4.300149 0.000000 41 H 4.131948 4.784581 4.295095 4.957958 2.484111 42 H 2.488553 7.486893 8.828687 10.682525 8.926427 43 H 3.233011 6.967307 8.513372 10.567600 9.494017 41 42 43 41 H 0.000000 42 H 6.576244 0.000000 43 H 7.116792 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3963704768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000035 -0.000027 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3011 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 742 629. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000602 -0.000000251 -0.000000787 2 9 -0.000000548 0.000000070 0.000000360 3 9 -0.000001071 0.000001350 0.000000683 4 8 0.000000210 0.000000674 -0.000000666 5 1 0.000000269 0.000001198 -0.000000932 6 7 -0.000000603 0.000002682 -0.000000488 7 7 0.000000049 0.000002094 -0.000000629 8 7 -0.000000418 0.000001805 -0.000000594 9 7 0.000000084 -0.000000598 0.000000088 10 7 0.000000362 -0.000003480 0.000000756 11 6 -0.000000270 0.000002332 -0.000000590 12 6 -0.000000435 0.000002468 0.000000232 13 6 -0.000000152 0.000001359 -0.000000263 14 6 0.000000341 0.000001839 -0.000000588 15 6 -0.000000540 0.000000150 -0.000000200 16 6 -0.000000239 0.000000503 0.000000144 17 6 -0.000000315 0.000000773 0.000000486 18 6 -0.000000881 -0.000000018 0.000000920 19 6 -0.000000845 0.000000800 0.000000827 20 6 -0.000000240 0.000001238 0.000000442 21 6 -0.000000116 0.000000281 0.000000420 22 6 0.000000303 -0.000000157 -0.000000330 23 6 0.000000751 -0.000000792 -0.000000467 24 6 0.000000430 -0.000001012 -0.000000201 25 6 0.000000433 -0.000001473 0.000000071 26 6 0.000000774 -0.000001924 -0.000000271 27 6 0.000000751 -0.000002418 0.000000035 28 6 0.000000394 -0.000002643 0.000000321 29 6 0.000000032 -0.000002047 0.000000729 30 6 0.000000076 -0.000001736 0.000000359 31 6 0.000000333 -0.000002905 0.000000779 32 1 -0.000000076 0.000002688 -0.000000921 33 1 -0.000000763 0.000002504 -0.000000028 34 1 0.000000100 0.000000364 -0.000000250 35 1 -0.000000899 0.000000228 0.000001259 36 1 -0.000000227 0.000000544 -0.000000005 37 1 0.000000917 -0.000001278 -0.000000801 38 1 0.000000949 -0.000002041 -0.000000487 39 1 0.000000920 -0.000002904 -0.000000127 40 1 -0.000000162 -0.000002037 0.000000946 41 1 -0.000000138 -0.000001149 0.000000605 42 1 -0.000000287 0.000001451 -0.000000126 43 1 0.000000147 0.000001468 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000078 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= 3.14D-11 DEPred=-1.02D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17870 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.20761205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605822D-03 Skip linear search -- no minimum in search direction. 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 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 0.00000 -0.00001 -0.00001 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97738 0.00000 0.00000 0.00001 0.00001 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 -0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 0.00000 0.00000 0.00001 0.00001 2.03495 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94498 0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A30 2.10609 -0.00000 0.00000 -0.00001 -0.00001 2.10608 A31 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A33 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 -0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18359 -0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 -0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13377 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A44 2.18329 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2.10013 A63 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 -0.00000 0.00000 -0.00000 -0.00000 0.00971 D2 3.13910 -0.00000 0.00000 0.00000 0.00000 3.13911 D3 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 -0.00000 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-2.56168 D41 2.45405 -0.00000 0.00000 -0.00000 -0.00000 2.45405 D42 -0.06515 -0.00000 0.00000 -0.00002 -0.00002 -0.06517 D43 0.07370 -0.00000 0.00000 -0.00000 -0.00000 0.07369 D44 2.66504 0.00000 0.00000 0.00001 0.00001 2.66505 D45 -2.39173 0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19962 0.00000 0.00000 0.00001 0.00001 0.19963 D47 -2.88224 0.00000 0.00000 -0.00002 -0.00002 -2.88226 D48 0.27401 0.00000 0.00000 -0.00002 -0.00002 0.27399 D49 -0.29369 -0.00000 0.00000 -0.00000 -0.00000 -0.29369 D50 2.86256 0.00000 0.00000 -0.00000 -0.00000 2.86256 D51 2.28232 -0.00000 0.00000 -0.00002 -0.00002 2.28229 D52 -0.84462 -0.00000 0.00000 -0.00002 -0.00002 -0.84464 D53 0.08565 0.00000 0.00000 0.00001 0.00001 0.08566 D54 3.07839 0.00000 0.00000 0.00002 0.00002 3.07841 D55 -2.46149 -0.00000 0.00000 -0.00000 -0.00000 -2.46149 D56 0.53125 -0.00000 0.00000 0.00000 0.00000 0.53125 D57 1.25642 -0.00000 0.00000 0.00001 0.00001 1.25643 D58 -2.03402 0.00000 0.00000 0.00001 0.00001 -2.03401 D59 -0.19848 0.00000 0.00000 0.00001 0.00001 -0.19847 D60 -2.55351 0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 0.00000 0.00000 -0.00000 -0.00000 2.32443 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 0.00000 0.00000 0.00001 0.00001 -2.82712 D68 0.52388 0.00000 0.00000 0.00001 0.00001 0.52388 D69 0.51188 0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00001 0.00001 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00001 -0.00001 -0.27672 D72 2.63960 -0.00000 0.00000 -0.00001 -0.00001 2.63959 D73 2.73174 0.00000 0.00000 0.00001 0.00001 2.73175 D74 -0.25466 0.00000 0.00000 0.00001 0.00001 -0.25465 D75 -0.13189 0.00000 0.00000 -0.00000 -0.00000 -0.13189 D76 2.99684 0.00000 0.00000 0.00000 0.00000 2.99684 D77 1.18585 0.00000 0.00000 -0.00001 -0.00001 1.18584 D78 -1.96862 0.00000 0.00000 -0.00000 -0.00000 -1.96862 D79 -2.74629 0.00000 0.00000 -0.00001 -0.00001 -2.74630 D80 0.38243 0.00000 0.00000 -0.00001 -0.00001 0.38242 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D84 0.00759 0.00000 0.00000 0.00001 0.00001 0.00760 D85 -3.01287 0.00000 0.00000 0.00008 0.00008 -3.01280 D86 0.12954 0.00000 0.00000 0.00008 0.00008 0.12962 D87 0.13706 0.00000 0.00000 0.00008 0.00008 0.13714 D88 -3.00371 0.00000 0.00000 0.00008 0.00008 -3.00363 D89 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13345 D90 0.01755 0.00000 0.00000 0.00001 0.00001 0.01756 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12487 0.00000 0.00000 0.00001 0.00001 -3.12486 D93 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000047 0.000004 NO Predicted change in Energy=-3.685893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602472 5.320583 7.275780 2 9 0 -1.119148 7.952079 3.828813 3 9 0 3.884878 9.618820 3.853084 4 8 0 3.103381 5.632185 4.900491 5 1 0 3.261701 5.388477 3.966741 6 7 0 5.284385 7.423972 0.958191 7 7 0 4.383086 6.024197 2.473707 8 7 0 4.961325 7.076801 3.091392 9 7 0 2.044162 7.546155 8.476810 10 7 0 -0.357451 9.391267 15.466273 11 6 0 4.599617 6.279305 1.195775 12 6 0 5.489938 7.900219 2.173457 13 6 0 4.931849 7.178720 4.542061 14 6 0 3.527091 6.935591 5.058855 15 6 0 2.413304 8.014039 4.917155 16 6 0 1.054582 7.524863 4.576895 17 6 0 0.110760 8.382475 4.145542 18 6 0 0.345762 9.813725 4.261824 19 6 0 1.634911 10.188178 4.203268 20 6 0 2.660089 9.353694 4.354614 21 6 0 3.056718 7.588218 6.290875 22 6 0 2.273421 6.928334 7.355948 23 6 0 0.972417 5.537707 8.855429 24 6 0 1.307092 6.770669 9.344712 25 6 0 0.949169 7.317499 10.667126 26 6 0 0.335801 6.520306 11.642497 27 6 0 -0.003944 7.049128 12.877429 28 6 0 0.273114 8.393230 13.154177 29 6 0 0.890685 9.198551 12.191410 30 6 0 1.224818 8.659440 10.958083 31 6 0 -0.076177 8.946297 14.435018 32 1 0 4.250949 5.616865 0.416929 33 1 0 5.997885 8.817130 2.434966 34 1 0 0.823171 6.473145 4.691287 35 1 0 -0.477144 10.450466 4.581035 36 1 0 3.682836 8.380602 6.688901 37 1 0 0.394873 4.755530 9.325771 38 1 0 0.127537 5.474615 11.443601 39 1 0 -0.477751 6.429075 13.629958 40 1 0 1.103522 10.238313 12.413174 41 1 0 1.702927 9.273239 10.204068 42 1 0 5.311366 8.158840 4.820301 43 1 0 5.575022 6.403455 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119919 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826981 4.935600 4.195361 0.000000 5 H 3.702349 5.077689 4.277507 0.977930 0.000000 6 N 7.608723 7.037372 3.893119 4.848609 4.157627 7 N 5.593460 5.985618 3.882294 2.771389 1.972510 8 N 5.645821 6.187249 2.863699 2.968452 2.550567 9 N 2.567242 5.636948 5.391013 4.192288 5.145745 10 N 9.353926 11.750826 12.365893 11.736430 12.702748 11 C 6.846057 6.514241 4.327182 4.047519 3.203412 12 C 6.913799 6.813436 2.889801 4.275084 3.806541 13 C 4.691551 6.141773 2.743159 2.421475 2.515026 14 C 3.350697 4.912615 2.963379 1.379665 1.912251 15 C 3.670867 3.696830 2.423448 2.479861 2.918329 16 C 3.527466 2.338214 3.594320 2.807939 3.131743 17 C 4.625882 1.340982 3.982216 4.133983 4.350221 18 C 5.554420 2.408150 3.567968 5.049518 5.307787 19 C 5.756289 3.567239 2.347157 4.837312 5.073413 20 C 5.090948 4.064926 1.349789 3.787362 4.029309 21 C 2.868281 4.861276 3.279027 2.400294 3.206631 22 C 1.743978 4.999826 4.701656 2.897948 3.851569 23 C 1.714468 5.955728 7.082469 4.493491 5.400218 24 C 2.543713 6.140644 6.701860 4.926855 5.886724 25 C 3.989449 7.172388 7.768245 6.382397 7.346025 26 C 4.702340 8.075922 9.103389 7.341859 8.292114 27 C 6.078397 9.161684 10.157021 8.677254 9.634447 28 C 6.764901 9.439037 10.052723 9.151891 10.117765 29 C 6.301483 8.690578 8.869583 8.412639 9.369288 30 C 4.984972 7.537973 7.647048 7.027638 7.982916 31 C 8.198680 10.703637 11.318992 10.583012 11.549214 32 H 7.358401 6.777324 5.287420 4.628118 3.692146 33 H 7.414782 7.303649 2.668064 4.959924 4.646365 34 H 2.935186 2.589152 4.468994 2.439331 2.765484 35 H 6.156472 2.686995 4.499864 6.011492 6.322978 36 H 3.746473 5.605603 3.100945 3.329861 4.066979 37 H 2.445413 6.536569 8.110612 5.261905 6.110526 38 H 4.423786 8.104138 9.429104 7.189768 8.107640 39 H 6.777290 9.939486 11.171136 9.469062 10.413650 40 H 7.129224 9.157423 9.021910 9.036385 9.976015 41 H 4.920208 7.096016 6.724235 6.583804 7.511684 42 H 5.276455 6.509786 2.258743 3.356429 3.550296 43 H 4.720335 6.964692 3.799639 2.590052 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619982 6.142708 0.000000 10 N 15.690283 14.234346 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192426 14.598429 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487988 2.871647 2.438826 3.775485 11.376922 15 C 4.925919 3.716175 3.271733 3.609200 10.993531 16 C 5.567444 4.213590 4.203584 4.023563 11.138036 17 C 6.151774 5.158418 5.132640 4.816364 11.375229 18 C 6.404288 5.818752 5.492184 5.078637 11.234441 19 C 5.611596 5.280396 4.688492 5.040926 11.465594 20 C 4.706000 4.194291 3.475004 4.543024 11.514162 21 C 5.781609 4.333150 3.758426 2.409429 9.954670 22 C 7.088220 5.394852 5.043145 1.300228 8.874958 23 C 9.193336 7.252290 7.176650 2.307780 7.766707 24 C 9.304805 7.565029 7.249216 1.377644 6.863799 25 C 10.633384 8.977557 8.575959 2.459426 5.388838 26 C 11.809297 10.034608 9.737892 3.740646 4.831591 27 C 13.045121 11.337282 10.973659 4.879265 3.508945 28 C 13.220982 11.686600 11.179085 5.072662 2.596051 29 C 12.191757 10.803108 10.192265 4.226012 3.509944 30 C 10.862979 9.428881 8.851613 2.840325 4.833520 31 C 14.583483 13.095673 12.551864 6.477382 1.157842 32 H 2.150951 2.100885 3.128706 8.576349 16.185370 33 H 2.151938 3.226384 2.129343 7.331520 14.509821 34 H 5.894277 4.218082 4.477542 4.119752 11.225401 35 H 7.448481 6.903225 6.570965 5.474401 10.937305 36 H 6.026702 4.879637 4.034414 2.564796 9.715329 37 H 10.052080 8.029081 8.068969 3.350892 7.730576 38 H 11.846387 9.943376 9.782223 4.094701 5.635359 39 H 13.955849 12.175944 11.877056 5.844899 3.487277 40 H 12.514662 11.283055 10.572295 4.860811 3.489031 41 H 10.086271 8.803295 8.125986 2.466309 5.652423 42 H 3.931495 3.305285 2.069411 4.941666 12.123988 43 H 4.147421 2.789970 2.085687 5.107588 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091865 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620607 1.516421 0.000000 15 C 4.651660 4.123895 2.679836 1.556808 0.000000 16 C 5.054767 5.058635 3.892843 2.587050 1.483643 17 C 5.768387 5.749543 4.984892 3.820855 2.456184 18 C 6.323612 5.872421 5.296601 4.363459 2.818344 19 C 5.754457 4.920987 4.476764 3.858976 2.417107 20 C 4.815797 3.857211 3.150641 2.663620 1.473781 21 C 5.482138 4.792811 2.596567 1.471411 1.575567 22 C 6.616658 6.176468 3.879162 2.616941 2.673207 23 C 8.507458 8.404654 6.080721 4.784811 4.870151 24 C 8.802689 8.378483 6.030823 4.829510 4.730003 25 C 10.203436 9.648863 7.307354 6.184193 5.974196 26 C 11.285930 10.868855 8.483711 7.328106 7.195657 27 C 12.579605 12.061597 9.687993 8.579698 8.374969 28 C 12.891496 12.166943 9.866478 8.845751 8.518962 29 C 11.965875 11.099467 8.883877 7.933787 7.525704 30 C 10.599857 9.794760 7.556451 6.563004 6.190464 31 C 14.291727 13.506361 11.228324 10.243970 9.882122 32 H 1.080276 3.135951 4.463153 4.879599 5.419910 33 H 3.151398 1.080335 2.874138 4.065686 4.433446 34 H 5.149536 5.491331 4.171491 2.767697 2.225735 35 H 7.391351 6.921434 6.321633 5.349444 3.795239 36 H 5.952341 4.887291 2.759252 2.183887 2.210240 37 H 9.278933 9.327613 7.024236 5.724512 5.841904 38 H 11.210039 10.980640 8.580014 7.379458 7.366675 39 H 13.431717 13.001115 10.602623 9.474130 9.315752 40 H 12.398648 11.382405 9.272088 8.418294 7.928002 41 H 9.924908 8.984283 6.846260 5.938467 5.481027 42 H 4.144445 2.665437 1.087237 2.176438 2.903293 43 H 3.897861 3.170907 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636340 3.729875 4.052063 3.624835 2.650156 22 C 3.092661 4.135014 4.649189 4.579702 3.878130 23 C 4.718197 5.569398 6.306999 6.611231 6.137371 24 C 4.833699 5.573195 6.001675 6.182336 5.779593 25 C 6.094671 6.660943 6.900952 7.105807 6.849901 26 C 7.172762 7.728044 8.082144 8.395421 8.157429 27 C 8.381269 8.833846 9.055052 9.369128 9.222065 28 C 8.656472 9.010104 9.005389 9.230119 9.168012 29 C 7.798008 8.124670 7.972059 8.083541 8.035561 30 C 6.483502 6.908586 6.851643 6.937777 6.793217 31 C 10.024055 10.306608 10.218824 10.447909 10.453118 32 H 5.582342 6.220315 6.902705 6.486672 5.656862 33 H 5.540223 6.145994 6.023048 4.903285 3.887651 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331127 36 H 3.478588 4.385021 4.368136 3.693196 2.727969 37 H 5.536808 6.330105 7.157606 7.569108 7.140499 38 H 7.225965 7.856055 8.393654 8.769964 8.468460 39 H 9.246986 9.701354 9.994798 10.366132 10.219171 40 H 8.292917 8.531322 8.197499 8.227238 8.255050 41 H 5.928089 6.327258 6.119174 6.070530 5.927794 42 H 4.310613 5.248963 5.263817 4.244439 2.945133 43 H 4.673817 5.869448 6.282770 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721796 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207905 4.267767 2.792789 29 C 6.488542 5.517929 4.953507 3.764531 2.421822 30 C 5.127007 4.131788 3.772278 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309966 7.333523 9.053360 9.471160 10.902314 33 H 5.002872 6.454088 8.788190 8.598612 9.772763 34 H 2.964929 3.067710 4.270527 4.687970 6.036511 35 H 4.858414 5.260339 6.671347 6.278297 6.992163 36 H 1.085505 2.130842 4.485785 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292694 4.840147 2.723314 2.734308 2.161993 39 H 8.227893 6.868872 5.068891 4.654642 3.406431 40 H 6.951296 6.156311 5.896646 4.634809 3.406415 41 H 4.470472 3.733072 4.038152 2.675450 2.146507 42 H 2.751661 4.144004 6.479126 6.199316 7.343159 43 H 3.081662 4.108574 6.086779 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244605 13.629705 12.757675 11.381154 33 H 11.050485 12.173448 12.159530 11.018946 9.769880 34 H 6.968435 8.247958 8.695389 7.980241 6.649357 35 H 8.122271 8.979041 8.848382 7.833010 6.838947 36 H 6.261107 7.325508 7.309320 6.224368 4.934118 37 H 2.912927 4.246637 5.282459 5.310194 4.312049 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601360 9.716033 9.741273 8.657752 7.390727 43 H 8.486321 9.700903 9.954388 9.052035 7.739503 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092850 5.545540 6.112522 0.000000 35 H 9.976186 7.940928 7.014228 4.185935 0.000000 36 H 8.628588 6.877400 4.862712 3.975744 5.102241 37 H 6.624864 9.745701 9.765938 4.961057 7.463594 38 H 4.587228 11.773286 11.260058 6.861102 8.498208 39 H 2.673161 14.057185 13.151598 9.032950 9.902252 40 H 2.673733 13.235331 11.204427 8.595501 7.992867 41 H 4.601417 10.754049 8.888962 6.245419 6.144678 42 H 11.049367 5.193824 2.567972 4.796051 6.230220 43 H 11.315235 4.804195 3.524027 4.760387 7.290845 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609999 2.252499 0.000000 39 H 8.324495 4.699814 2.461204 0.000000 40 H 6.547615 6.332073 4.958371 4.300149 0.000000 41 H 4.131978 4.784570 4.295095 4.957958 2.484111 42 H 2.488565 7.486901 8.828661 10.682510 8.926471 43 H 3.233022 6.967313 8.513326 10.567571 9.494070 41 42 43 41 H 0.000000 42 H 6.576296 0.000000 43 H 7.116854 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973711110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000060 0.000047 -0.000029 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2694 2496. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000633 -0.000000288 -0.000000600 2 9 -0.000000112 0.000000364 0.000000510 3 9 -0.000000522 0.000001493 0.000000298 4 8 0.000000401 0.000001146 -0.000000740 5 1 0.000000281 0.000001294 -0.000000717 6 7 -0.000000368 0.000002890 -0.000000286 7 7 -0.000000013 0.000002017 -0.000000719 8 7 -0.000000014 0.000001994 -0.000000377 9 7 0.000000194 -0.000000437 0.000000032 10 7 0.000000315 -0.000003348 0.000000988 11 6 -0.000000117 0.000002651 -0.000000674 12 6 -0.000000704 0.000002301 -0.000000633 13 6 -0.000000002 0.000001636 -0.000000634 14 6 -0.000000425 -0.000000170 0.000000086 15 6 -0.000000047 0.000001554 0.000000474 16 6 -0.000000040 0.000000409 0.000000033 17 6 -0.000000765 -0.000000136 0.000000392 18 6 -0.000000762 0.000001029 0.000000831 19 6 -0.000000911 0.000000580 0.000001013 20 6 -0.000001159 0.000000638 0.000000673 21 6 0.000000125 0.000000623 -0.000000805 22 6 -0.000000008 -0.000000108 -0.000000176 23 6 0.000000604 -0.000001086 -0.000000568 24 6 0.000000430 -0.000001011 -0.000000188 25 6 0.000000393 -0.000001672 -0.000000077 26 6 0.000000661 -0.000002107 -0.000000074 27 6 0.000000605 -0.000002831 -0.000000070 28 6 0.000000344 -0.000002257 0.000000688 29 6 0.000000215 -0.000001996 0.000000382 30 6 0.000000151 -0.000001310 0.000000536 31 6 0.000000402 -0.000003228 0.000000430 32 1 -0.000000168 0.000002589 -0.000000757 33 1 -0.000000667 0.000002303 0.000000096 34 1 0.000000027 0.000000430 -0.000000222 35 1 -0.000001005 -0.000000062 0.000001072 36 1 -0.000000205 0.000000297 0.000000277 37 1 0.000001004 -0.000001173 -0.000000738 38 1 0.000000962 -0.000001901 -0.000000498 39 1 0.000000918 -0.000002815 -0.000000114 40 1 -0.000000148 -0.000002085 0.000001006 41 1 -0.000000116 -0.000001261 0.000000627 42 1 -0.000000404 0.000001469 -0.000000084 43 1 0.000000015 0.000001577 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003348 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000103 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= 1.73D-11 DEPred=-3.69D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.10229253D-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: 0.47954 0.52046 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 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R31 2.51430 0.00000 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.302835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320582 7.275787 2 9 0 -1.119149 7.952051 3.828794 3 9 0 3.884867 9.618820 3.853077 4 8 0 3.103383 5.632187 4.900494 5 1 0 3.261703 5.388480 3.966744 6 7 0 5.284397 7.423978 0.958195 7 7 0 4.383081 6.024210 2.473708 8 7 0 4.961325 7.076810 3.091395 9 7 0 2.044156 7.546159 8.476811 10 7 0 -0.357436 9.391262 15.466283 11 6 0 4.599619 6.279316 1.195777 12 6 0 5.489949 7.900223 2.173461 13 6 0 4.931845 7.178730 4.542064 14 6 0 3.527088 6.935594 5.058857 15 6 0 2.413297 8.014041 4.917157 16 6 0 1.054578 7.524855 4.576895 17 6 0 0.110755 8.382457 4.145526 18 6 0 0.345748 9.813711 4.261792 19 6 0 1.634895 10.188168 4.203244 20 6 0 2.660077 9.353691 4.354605 21 6 0 3.056712 7.588223 6.290875 22 6 0 2.273417 6.928337 7.355950 23 6 0 0.972425 5.537705 8.855435 24 6 0 1.307092 6.770671 9.344715 25 6 0 0.949169 7.317500 10.667130 26 6 0 0.335768 6.520317 11.642488 27 6 0 -0.003974 7.049137 12.877421 28 6 0 0.273121 8.393229 13.154183 29 6 0 0.890725 9.198541 12.191430 30 6 0 1.224854 8.659431 10.958102 31 6 0 -0.076166 8.946294 14.435027 32 1 0 4.250948 5.616878 0.416930 33 1 0 5.997905 8.817129 2.434972 34 1 0 0.823171 6.473138 4.691297 35 1 0 -0.477165 10.450449 4.580988 36 1 0 3.682830 8.380607 6.688901 37 1 0 0.394891 4.755523 9.325782 38 1 0 0.127471 5.474634 11.443579 39 1 0 -0.477808 6.429092 13.629940 40 1 0 1.103591 10.238294 12.413206 41 1 0 1.702988 9.273222 10.204096 42 1 0 5.311357 8.158852 4.820304 43 1 0 5.575021 6.403468 4.967583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826982 4.935594 4.195359 0.000000 5 H 3.702350 5.077676 4.277502 0.977930 0.000000 6 N 7.608729 7.037372 3.893117 4.848614 4.157633 7 N 5.593460 5.985597 3.882279 2.771389 1.972511 8 N 5.645823 6.187243 2.863693 2.968455 2.550571 9 N 2.567242 5.636959 5.391016 4.192290 5.145746 10 N 9.353926 11.750859 12.365900 11.736431 12.702749 11 C 6.846060 6.514225 4.327170 4.047521 3.203415 12 C 6.913805 6.813442 2.889805 4.275090 3.806547 13 C 4.691549 6.141768 2.743156 2.421475 2.515028 14 C 3.350695 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918329 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625890 1.340982 3.982215 4.133979 4.350211 18 C 5.554434 2.408150 3.567968 5.049518 5.307778 19 C 5.756298 3.567239 2.347157 4.837311 5.073405 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743978 4.999832 4.701658 2.897950 3.851569 23 C 1.714468 5.955742 7.082472 4.493492 5.400219 24 C 2.543713 6.140659 6.701863 4.926856 5.886725 25 C 3.989449 7.172407 7.768250 6.382398 7.346026 26 C 4.702340 8.075918 9.103392 7.341863 8.292116 27 C 6.078397 9.161688 10.157024 8.677257 9.634449 28 C 6.764902 9.439064 10.052729 9.151892 10.117766 29 C 6.301484 8.690627 8.869591 8.412638 9.369288 30 C 4.984973 7.538021 7.647056 7.027637 7.982916 31 C 8.198680 10.703668 11.318999 10.583012 11.549215 32 H 7.358402 6.777300 5.287405 4.628119 3.692147 33 H 7.414789 7.303667 2.668082 4.959930 4.646371 34 H 2.935182 2.589151 4.468994 2.439329 2.765483 35 H 6.156493 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100950 3.329860 4.066978 37 H 2.445412 6.536588 8.110616 5.261905 6.110526 38 H 4.423785 8.104111 9.429105 7.189773 8.107644 39 H 6.777289 9.939475 11.171139 9.469066 10.413653 40 H 7.129225 9.157489 9.021921 9.036384 9.976014 41 H 4.920210 7.096085 6.724246 6.583801 7.511683 42 H 5.276451 6.509782 2.258741 3.356428 3.550297 43 H 4.720332 6.964687 3.799636 2.590052 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142709 0.000000 10 N 15.690287 14.234344 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192431 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487993 2.871643 2.438828 3.775485 11.376922 15 C 4.925928 3.716169 3.271736 3.609199 10.993533 16 C 5.567453 4.213580 4.203585 4.023563 11.138044 17 C 6.151775 5.158398 5.132635 4.816374 11.375256 18 C 6.404283 5.818730 5.492178 5.078657 11.234480 19 C 5.611591 5.280375 4.688485 5.040940 11.465622 20 C 4.706001 4.194277 3.475001 4.543029 11.514174 21 C 5.781612 4.333146 3.758426 2.409430 9.954671 22 C 7.088225 5.394850 5.043146 1.300228 8.874959 23 C 9.193342 7.252289 7.176652 2.307781 7.766708 24 C 9.304810 7.565028 7.249218 1.377644 6.863800 25 C 10.633389 8.977555 8.575960 2.459426 5.388839 26 C 11.809303 10.034609 9.737898 3.740649 4.831591 27 C 13.045127 11.337282 10.973663 4.879266 3.508944 28 C 13.220986 11.686598 11.179084 5.072663 2.596050 29 C 12.191759 10.803103 10.192260 4.226010 3.509945 30 C 10.862982 9.428876 8.851609 2.840323 4.833521 31 C 14.583487 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331528 14.509826 34 H 5.894293 4.218080 4.477547 4.119744 11.225400 35 H 7.448474 6.903203 6.570960 5.474431 10.937361 36 H 6.026703 4.879632 4.034413 2.564796 9.715329 37 H 10.052086 8.029081 8.068970 3.350892 7.730578 38 H 11.846397 9.943381 9.782234 4.094705 5.635358 39 H 13.955856 12.175946 11.877063 5.844902 3.487277 40 H 12.514663 11.283048 10.572287 4.860809 3.489032 41 H 10.086272 8.803288 8.125977 2.466304 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123981 43 H 4.147420 2.789976 2.085687 5.107586 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651660 4.123907 2.679837 1.556810 0.000000 16 C 5.054764 5.058647 3.892842 2.587049 1.483643 17 C 5.768372 5.749550 4.984889 3.820853 2.456185 18 C 6.323592 5.872425 5.296600 4.363461 2.818346 19 C 5.754439 4.920991 4.476761 3.858977 2.417108 20 C 4.815786 3.857218 3.150639 2.663621 1.473781 21 C 5.482137 4.792816 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879161 2.616941 2.673206 23 C 8.507461 8.404659 6.080719 4.784810 4.870153 24 C 8.802691 8.378488 6.030822 4.829510 4.730003 25 C 10.203437 9.648868 7.307352 6.184193 5.974197 26 C 11.285933 10.868863 8.483717 7.328109 7.195652 27 C 12.579607 12.061604 9.687998 8.579700 8.374966 28 C 12.891497 12.166947 9.866475 8.845751 8.518964 29 C 11.965874 11.099468 8.883867 7.933785 7.525710 30 C 10.599857 9.794761 7.556441 6.563001 6.190471 31 C 14.291728 13.506365 11.228320 10.243970 9.882124 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065696 4.433464 34 H 5.149542 5.491347 4.171491 2.767695 2.225735 35 H 7.391329 6.921437 6.321634 5.349450 3.795243 36 H 5.952339 4.887294 2.759249 2.183887 2.210240 37 H 9.278937 9.327617 7.024233 5.724510 5.841907 38 H 11.210043 10.980653 8.580028 7.379463 7.366666 39 H 13.431720 13.001125 10.602632 9.474133 9.315747 40 H 12.398646 11.382402 9.272073 8.418291 7.928013 41 H 9.924906 8.984280 6.846242 5.938462 5.481040 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624842 2.650159 22 C 3.092660 4.135021 4.649204 4.579712 3.878134 23 C 4.718201 5.569411 6.307020 6.611245 6.137377 24 C 4.833701 5.573208 6.001698 6.182351 5.779599 25 C 6.094675 6.660960 6.900980 7.105826 6.849909 26 C 7.172753 7.728042 8.082154 8.395428 8.157430 27 C 8.381263 8.833850 9.055067 9.369139 9.222068 28 C 8.656479 9.010127 9.005424 9.230144 9.168023 29 C 7.798026 8.124710 7.972113 8.083580 8.035578 30 C 6.483521 6.908627 6.851697 6.937815 6.793235 31 C 10.024063 10.306633 10.218861 10.447936 10.453129 32 H 5.582335 6.220293 6.902677 6.486647 5.656847 33 H 5.540242 6.146012 6.023066 4.903303 3.887670 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368153 3.693211 2.727977 37 H 5.536814 6.330121 7.157630 7.569124 7.140506 38 H 7.225945 7.856036 8.393646 8.769959 8.468456 39 H 9.246973 9.701348 9.994802 10.366135 10.219170 40 H 8.292944 8.531377 8.197569 8.227288 8.255073 41 H 5.928121 6.327317 6.119249 6.070584 5.927820 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022998 2.507171 1.401102 27 C 7.282926 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488541 5.517928 4.953509 3.764532 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230997 32 H 6.309962 7.333522 9.053361 9.471160 10.902314 33 H 5.002880 6.454097 8.788197 8.598620 9.772770 34 H 2.964923 3.067702 4.270522 4.687964 6.036505 35 H 4.858430 5.260360 6.671377 6.278331 6.992204 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292700 4.840150 2.723310 2.734309 2.161994 39 H 8.227897 6.868874 5.068889 4.654642 3.406431 40 H 6.951294 6.156309 5.896649 4.634809 3.406415 41 H 4.470469 3.733070 4.038155 2.675450 2.146507 42 H 2.751657 4.144001 6.479122 6.199313 7.343155 43 H 3.081660 4.108573 6.086776 6.124488 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757674 11.381154 33 H 11.050497 12.173458 12.159537 11.018948 9.769883 34 H 6.968417 8.247944 8.695387 7.980249 6.649366 35 H 8.122289 8.979067 8.848433 7.833085 6.839020 36 H 6.261112 7.325512 7.309319 6.224362 4.934112 37 H 2.912922 4.246634 5.282461 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601364 9.716035 9.741268 8.657738 7.390713 43 H 8.486329 9.700908 9.954382 9.052018 7.739485 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092848 5.545543 6.112542 0.000000 35 H 9.976240 7.940896 7.014246 4.185935 0.000000 36 H 8.628587 6.877396 4.862719 3.975740 5.102265 37 H 6.624865 9.745704 9.765944 4.961056 7.463627 38 H 4.587227 11.773287 11.260074 6.861073 8.498205 39 H 2.673161 14.057184 13.151611 9.032930 9.902265 40 H 2.673733 13.235330 11.204426 8.595517 7.992962 41 H 4.601418 10.754049 8.888960 6.245439 6.144777 42 H 11.049360 5.193823 2.567973 4.796049 6.230223 43 H 11.315228 4.804199 3.524018 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610009 2.252487 0.000000 39 H 8.324502 4.699810 2.461204 0.000000 40 H 6.547606 6.332079 4.958371 4.300149 0.000000 41 H 4.131965 4.784575 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828673 10.682517 8.926451 43 H 3.233017 6.967308 8.513346 10.567584 9.494045 41 42 43 41 H 0.000000 42 H 6.576272 0.000000 43 H 7.116825 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967746414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000029 -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2477. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2269 209. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000596 -0.000000262 -0.000000686 2 9 -0.000000366 0.000000188 0.000000435 3 9 -0.000000774 0.000001452 0.000000507 4 8 0.000000323 0.000000938 -0.000000722 5 1 0.000000286 0.000001228 -0.000000836 6 7 -0.000000541 0.000002713 -0.000000352 7 7 0.000000004 0.000002013 -0.000000746 8 7 -0.000000207 0.000001936 -0.000000364 9 7 0.000000156 -0.000000565 -0.000000016 10 7 0.000000336 -0.000003430 0.000000826 11 6 -0.000000200 0.000002501 -0.000000677 12 6 -0.000000536 0.000002394 -0.000000233 13 6 -0.000000146 0.000001467 -0.000000393 14 6 -0.000000027 0.000000941 -0.000000360 15 6 -0.000000261 0.000000730 0.000000107 16 6 -0.000000205 0.000000504 0.000000078 17 6 -0.000000444 0.000000378 0.000000432 18 6 -0.000000767 0.000000447 0.000000912 19 6 -0.000000920 0.000000709 0.000000945 20 6 -0.000000750 0.000000951 0.000000489 21 6 -0.000000061 0.000000425 -0.000000118 22 6 0.000000218 -0.000000126 -0.000000196 23 6 0.000000696 -0.000000931 -0.000000570 24 6 0.000000442 -0.000000998 -0.000000164 25 6 0.000000427 -0.000001530 0.000000010 26 6 0.000000723 -0.000001991 -0.000000170 27 6 0.000000704 -0.000002473 0.000000045 28 6 0.000000379 -0.000002525 0.000000434 29 6 0.000000071 -0.000002067 0.000000646 30 6 0.000000087 -0.000001575 0.000000452 31 6 0.000000374 -0.000003047 0.000000637 32 1 -0.000000104 0.000002653 -0.000000825 33 1 -0.000000723 0.000002441 0.000000053 34 1 0.000000066 0.000000375 -0.000000238 35 1 -0.000000941 0.000000081 0.000001183 36 1 -0.000000217 0.000000459 0.000000142 37 1 0.000000923 -0.000001241 -0.000000760 38 1 0.000000966 -0.000002012 -0.000000498 39 1 0.000000938 -0.000002860 -0.000000132 40 1 -0.000000173 -0.000002068 0.000000962 41 1 -0.000000129 -0.000001187 0.000000581 42 1 -0.000000345 0.000001472 -0.000000108 43 1 0.000000122 0.000001492 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 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= -1.05D-11 DEPred=-3.30D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.03314749D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 -0.00000 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-0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.075133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602472 5.320583 7.275782 2 9 0 -1.119146 7.952076 3.828804 3 9 0 3.884879 9.618819 3.853085 4 8 0 3.103379 5.632185 4.900491 5 1 0 3.261699 5.388478 3.966741 6 7 0 5.284388 7.423974 0.958193 7 7 0 4.383083 6.024201 2.473707 8 7 0 4.961325 7.076802 3.091393 9 7 0 2.044159 7.546155 8.476810 10 7 0 -0.357445 9.391265 15.466277 11 6 0 4.599615 6.279309 1.195775 12 6 0 5.489942 7.900219 2.173459 13 6 0 4.931848 7.178720 4.542062 14 6 0 3.527090 6.935590 5.058856 15 6 0 2.413303 8.014040 4.917157 16 6 0 1.054582 7.524863 4.576895 17 6 0 0.110761 8.382473 4.145535 18 6 0 0.345761 9.813724 4.261813 19 6 0 1.634911 10.188176 4.203261 20 6 0 2.660089 9.353693 4.354613 21 6 0 3.056716 7.588218 6.290876 22 6 0 2.273419 6.928334 7.355949 23 6 0 0.972417 5.537707 8.855430 24 6 0 1.307090 6.770670 9.344713 25 6 0 0.949168 7.317499 10.667127 26 6 0 0.335800 6.520306 11.642498 27 6 0 -0.003944 7.049127 12.877431 28 6 0 0.273116 8.393230 13.154179 29 6 0 0.890686 9.198551 12.191412 30 6 0 1.224819 8.659440 10.958085 31 6 0 -0.076173 8.946296 14.435021 32 1 0 4.250946 5.616871 0.416928 33 1 0 5.997893 8.817128 2.434969 34 1 0 0.823170 6.473145 4.691289 35 1 0 -0.477146 10.450464 4.581018 36 1 0 3.682836 8.380601 6.688902 37 1 0 0.394874 4.755529 9.325774 38 1 0 0.127535 5.474615 11.443601 39 1 0 -0.477751 6.429075 13.629960 40 1 0 1.103525 10.238312 12.413177 41 1 0 1.702927 9.273239 10.204069 42 1 0 5.311365 8.158839 4.820303 43 1 0 5.575020 6.403454 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826982 4.935598 4.195361 0.000000 5 H 3.702350 5.077683 4.277507 0.977930 0.000000 6 N 7.608725 7.037368 3.893119 4.848611 4.157629 7 N 5.593461 5.985609 3.882290 2.771390 1.972511 8 N 5.645822 6.187245 2.863698 2.968453 2.550568 9 N 2.567242 5.636952 5.391013 4.192289 5.145746 10 N 9.353926 11.750839 12.365893 11.736431 12.702749 11 C 6.846059 6.514233 4.327179 4.047520 3.203413 12 C 6.913801 6.813435 2.889802 4.275086 3.806543 13 C 4.691551 6.141770 2.743158 2.421475 2.515027 14 C 3.350697 4.912614 2.963379 1.379665 1.912251 15 C 3.670869 3.696830 2.423448 2.479862 2.918329 16 C 3.527467 2.338214 3.594320 2.807938 3.131740 17 C 4.625886 1.340982 3.982216 4.133982 4.350217 18 C 5.554426 2.408150 3.567968 5.049518 5.307784 19 C 5.756292 3.567239 2.347157 4.837311 5.073410 20 C 5.090950 4.064926 1.349789 3.787362 4.029307 21 C 2.868282 4.861277 3.279027 2.400294 3.206630 22 C 1.743978 4.999829 4.701656 2.897949 3.851569 23 C 1.714468 5.955735 7.082469 4.493492 5.400219 24 C 2.543713 6.140651 6.701860 4.926856 5.886725 25 C 3.989449 7.172396 7.768245 6.382397 7.346026 26 C 4.702340 8.075930 9.103389 7.341860 8.292115 27 C 6.078397 9.161694 10.157021 8.677255 9.634447 28 C 6.764901 9.439047 10.052723 9.151891 10.117765 29 C 6.301483 8.690589 8.869583 8.412639 9.369289 30 C 4.984972 7.537982 7.647048 7.027638 7.982917 31 C 8.198680 10.703649 11.318992 10.583012 11.549214 32 H 7.358402 6.777313 5.287416 4.628119 3.692146 33 H 7.414784 7.303652 2.668069 4.959926 4.646367 34 H 2.935186 2.589152 4.468994 2.439330 2.765483 35 H 6.156481 2.686994 4.499865 6.011492 6.322975 36 H 3.746472 5.605607 3.100946 3.329860 4.066979 37 H 2.445413 6.536577 8.110613 5.261906 6.110527 38 H 4.423786 8.104144 9.429104 7.189769 8.107641 39 H 6.777290 9.939496 11.171136 9.469063 10.413651 40 H 7.129224 9.157434 9.021911 9.036386 9.976016 41 H 4.920208 7.096025 6.724235 6.583804 7.511684 42 H 5.276454 6.509785 2.258742 3.356428 3.550296 43 H 4.720335 6.964690 3.799638 2.590051 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619982 6.142708 0.000000 10 N 15.690284 14.234346 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192427 14.598429 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487990 2.871646 2.438827 3.775485 11.376922 15 C 4.925921 3.716173 3.271734 3.609199 10.993531 16 C 5.567445 4.213586 4.203584 4.023563 11.138039 17 C 6.151771 5.158410 5.132637 4.816368 11.375239 18 C 6.404283 5.818743 5.492181 5.078644 11.234455 19 C 5.611592 5.280388 4.688489 5.040930 11.465603 20 C 4.705999 4.194286 3.475003 4.543025 11.514165 21 C 5.781609 4.333149 3.758426 2.409430 9.954670 22 C 7.088221 5.394852 5.043145 1.300228 8.874959 23 C 9.193338 7.252291 7.176651 2.307781 7.766707 24 C 9.304806 7.565029 7.249217 1.377644 6.863799 25 C 10.633385 8.977557 8.575959 2.459426 5.388838 26 C 11.809298 10.034608 9.737893 3.740647 4.831591 27 C 13.045122 11.337282 10.973659 4.879265 3.508945 28 C 13.220983 11.686600 11.179085 5.072663 2.596051 29 C 12.191757 10.803107 10.192264 4.226012 3.509945 30 C 10.862979 9.428881 8.851613 2.840325 4.833520 31 C 14.583483 13.095673 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576348 16.185370 33 H 2.151938 3.226384 2.129343 7.331522 14.509822 34 H 5.894281 4.218081 4.477543 4.119749 11.225401 35 H 7.448475 6.903216 6.570962 5.474412 10.937326 36 H 6.026702 4.879635 4.034414 2.564796 9.715329 37 H 10.052082 8.029082 8.068970 3.350892 7.730576 38 H 11.846389 9.943377 9.782224 4.094701 5.635358 39 H 13.955850 12.175944 11.877057 5.844899 3.487277 40 H 12.514663 11.283054 10.572295 4.860811 3.489031 41 H 10.086272 8.803294 8.125986 2.466309 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123986 43 H 4.147421 2.789972 2.085687 5.107588 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620609 1.516421 0.000000 15 C 4.651659 4.123898 2.679836 1.556809 0.000000 16 C 5.054764 5.058637 3.892842 2.587050 1.483643 17 C 5.768379 5.749542 4.984890 3.820854 2.456185 18 C 6.323603 5.872419 5.296600 4.363460 2.818345 19 C 5.754450 4.920986 4.476763 3.858976 2.417107 20 C 4.815792 3.857212 3.150640 2.663620 1.473781 21 C 5.482138 4.792812 2.596566 1.471410 1.575566 22 C 6.616659 6.176470 3.879162 2.616941 2.673207 23 C 8.507460 8.404655 6.080721 4.784811 4.870152 24 C 8.802690 8.378484 6.030823 4.829510 4.730003 25 C 10.203437 9.648864 7.307354 6.184193 5.974196 26 C 11.285931 10.868856 8.483711 7.328106 7.195657 27 C 12.579605 12.061598 9.687993 8.579698 8.374969 28 C 12.891497 12.166944 9.866477 8.845751 8.518962 29 C 11.965875 11.099468 8.883876 7.933787 7.525704 30 C 10.599857 9.794761 7.556451 6.563004 6.190464 31 C 14.291727 13.506362 11.228323 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065689 4.433451 34 H 5.149537 5.491335 4.171491 2.767696 2.225735 35 H 7.391340 6.921432 6.321633 5.349446 3.795241 36 H 5.952341 4.887292 2.759252 2.183887 2.210240 37 H 9.278935 9.327615 7.024236 5.724512 5.841905 38 H 11.210040 10.980642 8.580014 7.379458 7.366675 39 H 13.431718 13.001116 10.602623 9.474130 9.315753 40 H 12.398648 11.382405 9.272088 8.418294 7.928003 41 H 9.924908 8.984284 6.846259 5.938467 5.481027 42 H 4.144445 2.665437 1.087237 2.176438 2.903293 43 H 3.897862 3.170906 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636340 3.729876 4.052067 3.624837 2.650157 22 C 3.092661 4.135017 4.649195 4.579705 3.878131 23 C 4.718199 5.569404 6.307007 6.611236 6.137374 24 C 4.833700 5.573200 6.001683 6.182341 5.779595 25 C 6.094673 6.660950 6.900963 7.105814 6.849903 26 C 7.172763 7.728050 8.082154 8.395428 8.157431 27 C 8.381271 8.833854 9.055063 9.369135 9.222068 28 C 8.656474 9.010113 9.005401 9.230127 9.168015 29 C 7.798010 8.124678 7.972071 8.083550 8.035563 30 C 6.483505 6.908594 6.851655 6.937784 6.793220 31 C 10.024058 10.306617 10.218837 10.447918 10.453121 32 H 5.582338 6.220305 6.902693 6.486662 5.656856 33 H 5.540227 6.145997 6.023051 4.903289 3.887656 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385024 4.368143 3.693201 2.727972 37 H 5.536811 6.330112 7.157615 7.569114 7.140501 38 H 7.225966 7.856061 8.393663 8.769969 8.468462 39 H 9.246988 9.701362 9.994809 10.366138 10.219173 40 H 8.292920 8.531332 8.197513 8.227247 8.255053 41 H 5.928091 6.327266 6.119186 6.070538 5.927797 42 H 4.310612 5.248962 5.263817 4.244439 2.945133 43 H 4.673816 5.869446 6.282770 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207905 4.267767 2.792789 29 C 6.488542 5.517929 4.953507 3.764531 2.421822 30 C 5.127008 4.131788 3.772278 2.485396 1.400516 31 C 8.830995 7.726967 6.621922 5.705963 4.230996 32 H 6.309965 7.333523 9.053361 9.471160 10.902314 33 H 5.002874 6.454091 8.788193 8.598614 9.772764 34 H 2.964927 3.067707 4.270526 4.687968 6.036509 35 H 4.858421 5.260347 6.671359 6.278310 6.992179 36 H 1.085505 2.130842 4.485785 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292695 4.840147 2.723313 2.734308 2.161993 39 H 8.227893 6.868872 5.068891 4.654642 3.406431 40 H 6.951297 6.156311 5.896647 4.634809 3.406415 41 H 4.470472 3.733072 4.038152 2.675450 2.146507 42 H 2.751660 4.144003 6.479125 6.199316 7.343158 43 H 3.081662 4.108575 6.086779 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244606 13.629705 12.757674 11.381154 33 H 11.050487 12.173449 12.159532 11.018948 9.769882 34 H 6.968433 8.247957 8.695388 7.980240 6.649356 35 H 8.122287 8.979059 8.848401 7.833030 6.838965 36 H 6.261107 7.325507 7.309320 6.224368 4.934118 37 H 2.912926 4.246636 5.282459 5.310194 4.312049 38 H 1.084622 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601359 9.716032 9.741272 8.657751 7.390726 43 H 8.486321 9.700902 9.954387 9.052034 7.739502 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450361 4.167248 0.000000 34 H 10.092849 5.545540 6.112527 0.000000 35 H 9.976206 7.940914 7.014231 4.185935 0.000000 36 H 8.628588 6.877398 4.862714 3.975743 5.102251 37 H 6.624864 9.745703 9.765940 4.961057 7.463607 38 H 4.587228 11.773287 11.260060 6.861100 8.498222 39 H 2.673161 14.057185 13.151599 9.032949 9.902269 40 H 2.673733 13.235330 11.204429 8.595500 7.992888 41 H 4.601418 10.754048 8.888964 6.245417 6.144696 42 H 11.049365 5.193823 2.567972 4.796051 6.230222 43 H 11.315234 4.804197 3.524025 4.760386 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609999 2.252499 0.000000 39 H 8.324495 4.699814 2.461204 0.000000 40 H 6.547615 6.332074 4.958371 4.300149 0.000000 41 H 4.131978 4.784570 4.295095 4.957958 2.484111 42 H 2.488563 7.486900 8.828660 10.682509 8.926470 43 H 3.233021 6.967312 8.513326 10.567571 9.494069 41 42 43 41 H 0.000000 42 H 6.576295 0.000000 43 H 7.116854 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971717949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000027 0.000021 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2079 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2405 1991. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000629 -0.000000269 -0.000000611 2 9 -0.000000234 0.000000284 0.000000472 3 9 -0.000000606 0.000001468 0.000000352 4 8 0.000000382 0.000001024 -0.000000812 5 1 0.000000268 0.000001310 -0.000000671 6 7 -0.000000424 0.000002832 -0.000000181 7 7 -0.000000085 0.000001883 -0.000000775 8 7 -0.000000088 0.000002120 -0.000000355 9 7 0.000000219 -0.000000449 -0.000000076 10 7 0.000000326 -0.000003377 0.000000954 11 6 -0.000000152 0.000002623 -0.000000685 12 6 -0.000000548 0.000002314 -0.000000619 13 6 -0.000000053 0.000001601 -0.000000530 14 6 -0.000000342 0.000000086 -0.000000085 15 6 -0.000000096 0.000001336 0.000000406 16 6 -0.000000125 0.000000425 0.000000061 17 6 -0.000000654 -0.000000024 0.000000427 18 6 -0.000000738 0.000000849 0.000000821 19 6 -0.000000862 0.000000665 0.000000934 20 6 -0.000001039 0.000000756 0.000000652 21 6 0.000000012 0.000000580 -0.000000529 22 6 0.000000106 -0.000000097 -0.000000166 23 6 0.000000664 -0.000001074 -0.000000628 24 6 0.000000409 -0.000001043 -0.000000205 25 6 0.000000401 -0.000001600 -0.000000020 26 6 0.000000609 -0.000002098 -0.000000071 27 6 0.000000634 -0.000002427 0.000000039 28 6 0.000000338 -0.000002324 0.000000695 29 6 0.000000102 -0.000002140 0.000000707 30 6 0.000000166 -0.000001358 0.000000547 31 6 0.000000469 -0.000003286 0.000000182 32 1 -0.000000149 0.000002612 -0.000000773 33 1 -0.000000695 0.000002336 0.000000104 34 1 0.000000050 0.000000426 -0.000000235 35 1 -0.000001008 0.000000002 0.000001122 36 1 -0.000000223 0.000000366 0.000000218 37 1 0.000000978 -0.000001193 -0.000000731 38 1 0.000000924 -0.000001947 -0.000000539 39 1 0.000000893 -0.000002825 -0.000000185 40 1 -0.000000103 -0.000002134 0.000000972 41 1 -0.000000061 -0.000001249 0.000000595 42 1 -0.000000377 0.000001505 -0.000000088 43 1 0.000000082 0.000001513 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000095 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 DE= 1.59D-11 DEPred=-7.08D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.89536266D-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: 0.18173 0.81827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 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-0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.745489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320582 7.275786 2 9 0 -1.119148 7.952055 3.828796 3 9 0 3.884869 9.618820 3.853079 4 8 0 3.103382 5.632186 4.900493 5 1 0 3.261702 5.388479 3.966743 6 7 0 5.284395 7.423978 0.958194 7 7 0 4.383082 6.024209 2.473708 8 7 0 4.961326 7.076809 3.091395 9 7 0 2.044156 7.546158 8.476811 10 7 0 -0.357437 9.391264 15.466282 11 6 0 4.599618 6.279316 1.195776 12 6 0 5.489948 7.900223 2.173461 13 6 0 4.931846 7.178728 4.542063 14 6 0 3.527088 6.935592 5.058856 15 6 0 2.413298 8.014040 4.917157 16 6 0 1.054579 7.524856 4.576895 17 6 0 0.110756 8.382460 4.145527 18 6 0 0.345750 9.813713 4.261796 19 6 0 1.634898 10.188169 4.203248 20 6 0 2.660079 9.353692 4.354606 21 6 0 3.056713 7.588222 6.290875 22 6 0 2.273417 6.928336 7.355950 23 6 0 0.972422 5.537705 8.855434 24 6 0 1.307091 6.770670 9.344715 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335774 6.520315 11.642490 27 6 0 -0.003968 7.049136 12.877423 28 6 0 0.273120 8.393230 13.154182 29 6 0 0.890718 9.198543 12.191426 30 6 0 1.224848 8.659433 10.958098 31 6 0 -0.076166 8.946295 14.435026 32 1 0 4.250948 5.616878 0.416929 33 1 0 5.997903 8.817129 2.434972 34 1 0 0.823171 6.473139 4.691296 35 1 0 -0.477162 10.450451 4.580993 36 1 0 3.682831 8.380605 6.688902 37 1 0 0.394886 4.755524 9.325780 38 1 0 0.127482 5.474631 11.443584 39 1 0 -0.477797 6.429090 13.629944 40 1 0 1.103579 10.238298 12.413200 41 1 0 1.702977 9.273225 10.204091 42 1 0 5.311358 8.158849 4.820304 43 1 0 5.575021 6.403466 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826983 4.935594 4.195360 0.000000 5 H 3.702351 5.077677 4.277503 0.977930 0.000000 6 N 7.608729 7.037371 3.893117 4.848614 4.157632 7 N 5.593461 5.985598 3.882281 2.771390 1.972511 8 N 5.645824 6.187243 2.863694 2.968455 2.550570 9 N 2.567242 5.636958 5.391015 4.192290 5.145746 10 N 9.353926 11.750855 12.365897 11.736431 12.702749 11 C 6.846061 6.514226 4.327171 4.047521 3.203415 12 C 6.913805 6.813441 2.889804 4.275089 3.806546 13 C 4.691550 6.141768 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479863 2.918330 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625889 1.340982 3.982215 4.133980 4.350212 18 C 5.554433 2.408149 3.567968 5.049518 5.307779 19 C 5.756296 3.567239 2.347157 4.837311 5.073406 20 C 5.090951 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743978 4.999832 4.701657 2.897950 3.851570 23 C 1.714468 5.955741 7.082471 4.493493 5.400220 24 C 2.543713 6.140657 6.701862 4.926856 5.886726 25 C 3.989449 7.172405 7.768249 6.382398 7.346027 26 C 4.702340 8.075921 9.103391 7.341863 8.292117 27 C 6.078397 9.161689 10.157023 8.677257 9.634449 28 C 6.764902 9.439061 10.052727 9.151892 10.117766 29 C 6.301484 8.690620 8.869589 8.412639 9.369288 30 C 4.984973 7.538014 7.647054 7.027638 7.982917 31 C 8.198680 10.703664 11.318997 10.583013 11.549215 32 H 7.358403 6.777301 5.287407 4.628119 3.692147 33 H 7.414788 7.303664 2.668079 4.959930 4.646370 34 H 2.935182 2.589151 4.468995 2.439330 2.765483 35 H 6.156490 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100949 3.329860 4.066978 37 H 2.445413 6.536585 8.110615 5.261906 6.110528 38 H 4.423786 8.104117 9.429105 7.189773 8.107645 39 H 6.777289 9.939480 11.171138 9.469066 10.413653 40 H 7.129225 9.157479 9.021918 9.036384 9.976015 41 H 4.920209 7.096074 6.724243 6.583802 7.511683 42 H 5.276452 6.509782 2.258741 3.356428 3.550296 43 H 4.720334 6.964687 3.799636 2.590052 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142709 0.000000 10 N 15.690286 14.234344 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487993 2.871644 2.438828 3.775485 11.376922 15 C 4.925927 3.716170 3.271736 3.609198 10.993532 16 C 5.567452 4.213582 4.203585 4.023563 11.138043 17 C 6.151774 5.158400 5.132635 4.816373 11.375253 18 C 6.404282 5.818732 5.492178 5.078655 11.234475 19 C 5.611591 5.280377 4.688486 5.040938 11.465618 20 C 4.706001 4.194278 3.475001 4.543028 11.514171 21 C 5.781611 4.333146 3.758426 2.409430 9.954670 22 C 7.088224 5.394851 5.043146 1.300228 8.874958 23 C 9.193342 7.252291 7.176652 2.307781 7.766707 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633388 8.977556 8.575960 2.459426 5.388838 26 C 11.809303 10.034610 9.737897 3.740648 4.831591 27 C 13.045126 11.337283 10.973662 4.879266 3.508944 28 C 13.220985 11.686598 11.179084 5.072663 2.596050 29 C 12.191758 10.803104 10.192260 4.226010 3.509945 30 C 10.862981 9.428877 8.851609 2.840323 4.833520 31 C 14.583486 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129342 7.331527 14.509824 34 H 5.894291 4.218080 4.477547 4.119745 11.225400 35 H 7.448473 6.903205 6.570960 5.474428 10.937355 36 H 6.026703 4.879632 4.034413 2.564795 9.715328 37 H 10.052086 8.029083 8.068971 3.350892 7.730577 38 H 11.846396 9.943382 9.782233 4.094705 5.635358 39 H 13.955855 12.175947 11.877062 5.844901 3.487277 40 H 12.514662 11.283049 10.572288 4.860809 3.489032 41 H 10.086271 8.803289 8.125978 2.466305 5.652423 42 H 3.931495 3.305284 2.069411 4.941663 12.123981 43 H 4.147420 2.789976 2.085687 5.107586 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651660 4.123905 2.679837 1.556810 0.000000 16 C 5.054764 5.058645 3.892842 2.587049 1.483643 17 C 5.768373 5.749548 4.984889 3.820853 2.456185 18 C 6.323593 5.872423 5.296600 4.363461 2.818346 19 C 5.754440 4.920990 4.476762 3.858977 2.417107 20 C 4.815787 3.857217 3.150640 2.663621 1.473781 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176473 3.879162 2.616941 2.673206 23 C 8.507462 8.404659 6.080720 4.784810 4.870153 24 C 8.802691 8.378488 6.030822 4.829510 4.730003 25 C 10.203438 9.648867 7.307353 6.184193 5.974196 26 C 11.285933 10.868862 8.483716 7.328108 7.195653 27 C 12.579607 12.061603 9.687997 8.579699 8.374966 28 C 12.891497 12.166946 9.866475 8.845751 8.518963 29 C 11.965874 11.099467 8.883868 7.933785 7.525708 30 C 10.599857 9.794760 7.556442 6.563002 6.190470 31 C 14.291727 13.506364 11.228321 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065695 4.433462 34 H 5.149542 5.491345 4.171491 2.767695 2.225735 35 H 7.391330 6.921436 6.321634 5.349449 3.795242 36 H 5.952339 4.887294 2.759250 2.183887 2.210240 37 H 9.278938 9.327618 7.024234 5.724511 5.841907 38 H 11.210044 10.980651 8.580026 7.379463 7.366668 39 H 13.431720 13.001123 10.602630 9.474133 9.315748 40 H 12.398646 11.382402 9.272075 8.418291 7.928010 41 H 9.924906 8.984280 6.846245 5.938463 5.481037 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650158 22 C 3.092660 4.135020 4.649203 4.579710 3.878133 23 C 4.718200 5.569409 6.307017 6.611242 6.137376 24 C 4.833701 5.573207 6.001695 6.182349 5.779598 25 C 6.094674 6.660958 6.900977 7.105823 6.849908 26 C 7.172755 7.728044 8.082154 8.395427 8.157430 27 C 8.381265 8.833851 9.055066 9.369137 9.222068 28 C 8.656478 9.010125 9.005420 9.230140 9.168020 29 C 7.798023 8.124704 7.972105 8.083573 8.035574 30 C 6.483518 6.908621 6.851689 6.937808 6.793231 31 C 10.024061 10.306630 10.218856 10.447931 10.453127 32 H 5.582335 6.220295 6.902680 6.486649 5.656848 33 H 5.540240 6.146009 6.023063 4.903301 3.887668 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727976 37 H 5.536813 6.330119 7.157627 7.569121 7.140505 38 H 7.225949 7.856041 8.393649 8.769960 8.468457 39 H 9.246976 9.701351 9.994803 10.366135 10.219171 40 H 8.292939 8.531368 8.197558 8.227279 8.255068 41 H 5.928115 6.327308 6.119237 6.070574 5.927815 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488541 5.517928 4.953509 3.764531 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333522 9.053362 9.471160 10.902314 33 H 5.002879 6.454096 8.788197 8.598619 9.772769 34 H 2.964924 3.067703 4.270522 4.687965 6.036506 35 H 4.858429 5.260358 6.671373 6.278327 6.992200 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292699 4.840149 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951294 6.156309 5.896649 4.634809 3.406415 41 H 4.470469 3.733070 4.038155 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199313 7.343155 43 H 3.081660 4.108574 6.086777 6.124489 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381153 33 H 11.050495 12.173456 12.159535 11.018947 9.769882 34 H 6.968420 8.247946 8.695387 7.980247 6.649364 35 H 8.122289 8.979065 8.848427 7.833075 6.839010 36 H 6.261111 7.325510 7.309319 6.224363 4.934113 37 H 2.912923 4.246635 5.282461 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716034 9.741268 8.657740 7.390715 43 H 8.486328 9.700908 9.954383 9.052021 7.739489 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092848 5.545542 6.112539 0.000000 35 H 9.976234 7.940899 7.014244 4.185934 0.000000 36 H 8.628587 6.877396 4.862718 3.975741 5.102264 37 H 6.624865 9.745705 9.765944 4.961056 7.463623 38 H 4.587227 11.773288 11.260071 6.861078 8.498208 39 H 2.673161 14.057185 13.151608 9.032934 9.902265 40 H 2.673733 13.235330 11.204425 8.595514 7.992948 41 H 4.601418 10.754048 8.888960 6.245435 6.144762 42 H 11.049360 5.193823 2.567973 4.796049 6.230223 43 H 11.315229 4.804199 3.524019 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610007 2.252490 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547607 6.332078 4.958371 4.300149 0.000000 41 H 4.131967 4.784574 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828670 10.682515 8.926453 43 H 3.233018 6.967310 8.513343 10.567582 9.494049 41 42 43 41 H 0.000000 42 H 6.576276 0.000000 43 H 7.116830 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968398753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000022 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2327 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000609 -0.000000267 -0.000000692 2 9 -0.000000358 0.000000192 0.000000432 3 9 -0.000000792 0.000001435 0.000000492 4 8 0.000000311 0.000000935 -0.000000740 5 1 0.000000279 0.000001231 -0.000000821 6 7 -0.000000509 0.000002768 -0.000000381 7 7 0.000000022 0.000002038 -0.000000716 8 7 -0.000000227 0.000001946 -0.000000436 9 7 0.000000156 -0.000000538 0.000000035 10 7 0.000000336 -0.000003424 0.000000850 11 6 -0.000000228 0.000002453 -0.000000620 12 6 -0.000000531 0.000002371 -0.000000181 13 6 -0.000000133 0.000001490 -0.000000422 14 6 -0.000000037 0.000000891 -0.000000301 15 6 -0.000000238 0.000000759 0.000000130 16 6 -0.000000209 0.000000497 0.000000070 17 6 -0.000000485 0.000000357 0.000000450 18 6 -0.000000810 0.000000432 0.000000893 19 6 -0.000000910 0.000000781 0.000000905 20 6 -0.000000696 0.000000918 0.000000551 21 6 -0.000000032 0.000000431 -0.000000156 22 6 0.000000198 -0.000000135 -0.000000240 23 6 0.000000704 -0.000000919 -0.000000574 24 6 0.000000421 -0.000001013 -0.000000165 25 6 0.000000427 -0.000001540 0.000000004 26 6 0.000000730 -0.000002015 -0.000000189 27 6 0.000000703 -0.000002467 0.000000055 28 6 0.000000368 -0.000002509 0.000000479 29 6 0.000000065 -0.000002054 0.000000656 30 6 0.000000092 -0.000001570 0.000000433 31 6 0.000000380 -0.000003064 0.000000580 32 1 -0.000000113 0.000002643 -0.000000848 33 1 -0.000000721 0.000002434 0.000000050 34 1 0.000000069 0.000000382 -0.000000243 35 1 -0.000000939 0.000000079 0.000001184 36 1 -0.000000224 0.000000451 0.000000140 37 1 0.000000938 -0.000001232 -0.000000759 38 1 0.000000971 -0.000002002 -0.000000500 39 1 0.000000936 -0.000002867 -0.000000135 40 1 -0.000000166 -0.000002070 0.000000958 41 1 -0.000000126 -0.000001193 0.000000585 42 1 -0.000000347 0.000001467 -0.000000104 43 1 0.000000116 0.000001498 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 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= -2.91D-11 DEPred=-4.75D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.92436674D-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: 0.84243 0.15757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 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-0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.752745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320582 7.275786 2 9 0 -1.119147 7.952059 3.828795 3 9 0 3.884871 9.618819 3.853080 4 8 0 3.103381 5.632187 4.900493 5 1 0 3.261700 5.388480 3.966743 6 7 0 5.284395 7.423977 0.958195 7 7 0 4.383080 6.024208 2.473708 8 7 0 4.961325 7.076807 3.091395 9 7 0 2.044156 7.546158 8.476811 10 7 0 -0.357437 9.391263 15.466282 11 6 0 4.599617 6.279315 1.195776 12 6 0 5.489948 7.900222 2.173462 13 6 0 4.931846 7.178727 4.542064 14 6 0 3.527088 6.935592 5.058857 15 6 0 2.413299 8.014041 4.917157 16 6 0 1.054579 7.524858 4.576895 17 6 0 0.110757 8.382462 4.145527 18 6 0 0.345752 9.813715 4.261796 19 6 0 1.634901 10.188171 4.203248 20 6 0 2.660081 9.353692 4.354607 21 6 0 3.056713 7.588222 6.290875 22 6 0 2.273417 6.928336 7.355950 23 6 0 0.972422 5.537706 8.855434 24 6 0 1.307091 6.770671 9.344715 25 6 0 0.949168 7.317500 10.667129 26 6 0 0.335780 6.520313 11.642492 27 6 0 -0.003963 7.049134 12.877426 28 6 0 0.273120 8.393229 13.154182 29 6 0 0.890711 9.198545 12.191424 30 6 0 1.224841 8.659434 10.958096 31 6 0 -0.076167 8.946295 14.435026 32 1 0 4.250945 5.616878 0.416930 33 1 0 5.997904 8.817127 2.434973 34 1 0 0.823170 6.473141 4.691295 35 1 0 -0.477160 10.450454 4.580992 36 1 0 3.682832 8.380604 6.688902 37 1 0 0.394885 4.755525 9.325780 38 1 0 0.127494 5.474627 11.443588 39 1 0 -0.477786 6.429086 13.629948 40 1 0 1.103567 10.238301 12.413196 41 1 0 1.702966 9.273228 10.204087 42 1 0 5.311359 8.158847 4.820305 43 1 0 5.575021 6.403463 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702350 5.077676 4.277503 0.977930 0.000000 6 N 7.608728 7.037369 3.893117 4.848613 4.157632 7 N 5.593461 5.985598 3.882281 2.771389 1.972511 8 N 5.645823 6.187243 2.863694 2.968454 2.550570 9 N 2.567242 5.636958 5.391015 4.192290 5.145746 10 N 9.353926 11.750856 12.365898 11.736431 12.702749 11 C 6.846060 6.514225 4.327171 4.047521 3.203415 12 C 6.913804 6.813439 2.889804 4.275089 3.806546 13 C 4.691550 6.141768 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479863 2.918329 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625890 1.340982 3.982215 4.133979 4.350211 18 C 5.554434 2.408149 3.567968 5.049518 5.307779 19 C 5.756297 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279027 2.400294 3.206630 22 C 1.743978 4.999832 4.701657 2.897950 3.851569 23 C 1.714468 5.955742 7.082471 4.493492 5.400219 24 C 2.543713 6.140658 6.701862 4.926856 5.886725 25 C 3.989449 7.172406 7.768249 6.382398 7.346026 26 C 4.702340 8.075925 9.103391 7.341862 8.292116 27 C 6.078397 9.161693 10.157024 8.677256 9.634448 28 C 6.764902 9.439062 10.052727 9.151892 10.117766 29 C 6.301484 8.690616 8.869589 8.412639 9.369288 30 C 4.984973 7.538010 7.647054 7.027638 7.982917 31 C 8.198680 10.703665 11.318997 10.583012 11.549214 32 H 7.358402 6.777300 5.287407 4.628118 3.692146 33 H 7.414788 7.303663 2.668079 4.959929 4.646370 34 H 2.935183 2.589151 4.468995 2.439329 2.765483 35 H 6.156491 2.686992 4.499865 6.011493 6.322971 36 H 3.746471 5.605611 3.100949 3.329860 4.066978 37 H 2.445413 6.536587 8.110615 5.261905 6.110527 38 H 4.423785 8.104125 9.429105 7.189772 8.107643 39 H 6.777289 9.939486 11.171138 9.469065 10.413652 40 H 7.129225 9.157472 9.021917 9.036385 9.976015 41 H 4.920209 7.096066 6.724242 6.583802 7.511683 42 H 5.276452 6.509782 2.258741 3.356428 3.550296 43 H 4.720333 6.964687 3.799636 2.590052 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619981 6.142709 0.000000 10 N 15.690286 14.234344 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487992 2.871644 2.438828 3.775485 11.376922 15 C 4.925926 3.716170 3.271736 3.609198 10.993532 16 C 5.567451 4.213581 4.203585 4.023563 11.138043 17 C 6.151772 5.158399 5.132635 4.816373 11.375253 18 C 6.404281 5.818732 5.492178 5.078655 11.234476 19 C 5.611590 5.280377 4.688486 5.040938 11.465618 20 C 4.706000 4.194278 3.475001 4.543028 11.514172 21 C 5.781611 4.333146 3.758426 2.409430 9.954670 22 C 7.088224 5.394851 5.043146 1.300228 8.874958 23 C 9.193341 7.252290 7.176652 2.307781 7.766707 24 C 9.304809 7.565028 7.249218 1.377644 6.863799 25 C 10.633388 8.977556 8.575960 2.459426 5.388838 26 C 11.809302 10.034609 9.737896 3.740648 4.831591 27 C 13.045125 11.337282 10.973661 4.879266 3.508944 28 C 13.220985 11.686598 11.179084 5.072663 2.596050 29 C 12.191759 10.803104 10.192261 4.226011 3.509944 30 C 10.862981 9.428878 8.851610 2.840324 4.833520 31 C 14.583485 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129342 7.331527 14.509825 34 H 5.894290 4.218080 4.477546 4.119745 11.225400 35 H 7.448472 6.903204 6.570960 5.474429 10.937356 36 H 6.026703 4.879632 4.034413 2.564796 9.715328 37 H 10.052086 8.029082 8.068970 3.350892 7.730577 38 H 11.846394 9.943380 9.782230 4.094704 5.635358 39 H 13.955854 12.175945 11.877061 5.844901 3.487276 40 H 12.514663 11.283050 10.572290 4.860809 3.489032 41 H 10.086272 8.803290 8.125980 2.466306 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123982 43 H 4.147421 2.789975 2.085687 5.107587 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651660 4.123905 2.679837 1.556810 0.000000 16 C 5.054763 5.058645 3.892842 2.587049 1.483643 17 C 5.768372 5.749547 4.984889 3.820853 2.456185 18 C 6.323592 5.872422 5.296600 4.363461 2.818346 19 C 5.754440 4.920989 4.476762 3.858977 2.417108 20 C 4.815787 3.857216 3.150640 2.663621 1.473781 21 C 5.482137 4.792815 2.596566 1.471410 1.575565 22 C 6.616659 6.176473 3.879162 2.616941 2.673206 23 C 8.507461 8.404658 6.080720 4.784810 4.870153 24 C 8.802690 8.378487 6.030822 4.829510 4.730003 25 C 10.203437 9.648867 7.307353 6.184193 5.974196 26 C 11.285932 10.868861 8.483715 7.328108 7.195654 27 C 12.579606 12.061602 9.687996 8.579699 8.374967 28 C 12.891497 12.166946 9.866475 8.845751 8.518963 29 C 11.965874 11.099468 8.883870 7.933785 7.525708 30 C 10.599857 9.794761 7.556444 6.563002 6.190469 31 C 14.291727 13.506364 11.228321 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419906 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149541 5.491344 4.171491 2.767695 2.225735 35 H 7.391329 6.921435 6.321634 5.349449 3.795243 36 H 5.952339 4.887294 2.759250 2.183887 2.210240 37 H 9.278937 9.327617 7.024234 5.724511 5.841907 38 H 11.210042 10.980649 8.580023 7.379461 7.366670 39 H 13.431719 13.001122 10.602628 9.474132 9.315749 40 H 12.398646 11.382404 9.272078 8.418292 7.928009 41 H 9.924906 8.984282 6.846248 5.938464 5.481035 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052073 3.624841 2.650158 22 C 3.092660 4.135020 4.649203 4.579711 3.878133 23 C 4.718201 5.569410 6.307019 6.611243 6.137377 24 C 4.833701 5.573207 6.001696 6.182349 5.779598 25 C 6.094674 6.660959 6.900978 7.105824 6.849908 26 C 7.172757 7.728048 8.082158 8.395430 8.157431 27 C 8.381267 8.833854 9.055070 9.369140 9.222069 28 C 8.656478 9.010125 9.005420 9.230140 9.168021 29 C 7.798021 8.124701 7.972102 8.083572 8.035573 30 C 6.483516 6.908617 6.851686 6.937806 6.793230 31 C 10.024061 10.306630 10.218857 10.447932 10.453127 32 H 5.582334 6.220293 6.902678 6.486649 5.656848 33 H 5.540239 6.146008 6.023062 4.903300 3.887667 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727976 37 H 5.536814 6.330120 7.157628 7.569122 7.140505 38 H 7.225953 7.856047 8.393656 8.769965 8.468459 39 H 9.246979 9.701356 9.994809 10.366139 10.219172 40 H 8.292936 8.531363 8.197553 8.227276 8.255067 41 H 5.928110 6.327301 6.119230 6.070570 5.927812 42 H 4.310611 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131788 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705962 4.230996 32 H 6.309962 7.333522 9.053361 9.471160 10.902313 33 H 5.002879 6.454095 8.788197 8.598619 9.772769 34 H 2.964924 3.067703 4.270523 4.687965 6.036506 35 H 4.858429 5.260359 6.671375 6.278328 6.992201 36 H 1.085505 2.130842 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227896 6.868873 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896648 4.634809 3.406415 41 H 4.470470 3.733071 4.038154 2.675450 2.146507 42 H 2.751658 4.144001 6.479122 6.199313 7.343155 43 H 3.081660 4.108574 6.086776 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244605 13.629704 12.757673 11.381153 33 H 11.050494 12.173456 12.159535 11.018949 9.769883 34 H 6.968422 8.247948 8.695387 7.980245 6.649361 35 H 8.122294 8.979070 8.848428 7.833072 6.839007 36 H 6.261110 7.325510 7.309319 6.224364 4.934114 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601362 9.716033 9.741268 8.657742 7.390717 43 H 8.486326 9.700906 9.954384 9.052023 7.739491 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092848 5.545542 6.112539 0.000000 35 H 9.976235 7.940897 7.014243 4.185934 0.000000 36 H 8.628587 6.877396 4.862718 3.975741 5.102264 37 H 6.624865 9.745704 9.765944 4.961056 7.463625 38 H 4.587227 11.773287 11.260069 6.861082 8.498216 39 H 2.673160 14.057185 13.151607 9.032936 9.902273 40 H 2.673733 13.235329 11.204428 8.595510 7.992942 41 H 4.601417 10.754048 8.888962 6.245430 6.144754 42 H 11.049361 5.193823 2.567973 4.796049 6.230223 43 H 11.315229 4.804199 3.524020 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610005 2.252491 0.000000 39 H 8.324499 4.699811 2.461204 0.000000 40 H 6.547609 6.332077 4.958371 4.300149 0.000000 41 H 4.131970 4.784573 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828668 10.682513 8.926457 43 H 3.233018 6.967309 8.513339 10.567578 9.494053 41 42 43 41 H 0.000000 42 H 6.576280 0.000000 43 H 7.116835 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968789143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000004 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3279 3186. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000591 -0.000000276 -0.000000678 2 9 -0.000000343 0.000000197 0.000000439 3 9 -0.000000816 0.000001447 0.000000511 4 8 0.000000319 0.000000961 -0.000000736 5 1 0.000000292 0.000001221 -0.000000834 6 7 -0.000000476 0.000002762 -0.000000438 7 7 0.000000042 0.000002121 -0.000000726 8 7 -0.000000236 0.000001911 -0.000000446 9 7 0.000000133 -0.000000540 0.000000050 10 7 0.000000333 -0.000003414 0.000000865 11 6 -0.000000256 0.000002397 -0.000000597 12 6 -0.000000558 0.000002370 -0.000000106 13 6 -0.000000141 0.000001480 -0.000000438 14 6 -0.000000017 0.000000914 -0.000000322 15 6 -0.000000226 0.000000761 0.000000150 16 6 -0.000000222 0.000000516 0.000000068 17 6 -0.000000479 0.000000347 0.000000444 18 6 -0.000000812 0.000000432 0.000000911 19 6 -0.000000904 0.000000769 0.000000915 20 6 -0.000000689 0.000000894 0.000000497 21 6 -0.000000042 0.000000434 -0.000000171 22 6 0.000000222 -0.000000144 -0.000000249 23 6 0.000000714 -0.000000903 -0.000000569 24 6 0.000000410 -0.000001020 -0.000000134 25 6 0.000000435 -0.000001539 -0.000000020 26 6 0.000000690 -0.000001996 -0.000000202 27 6 0.000000666 -0.000002424 0.000000046 28 6 0.000000365 -0.000002499 0.000000500 29 6 0.000000097 -0.000002090 0.000000696 30 6 0.000000126 -0.000001590 0.000000456 31 6 0.000000398 -0.000003095 0.000000518 32 1 -0.000000108 0.000002645 -0.000000857 33 1 -0.000000716 0.000002444 0.000000046 34 1 0.000000067 0.000000376 -0.000000239 35 1 -0.000000940 0.000000084 0.000001174 36 1 -0.000000226 0.000000447 0.000000145 37 1 0.000000936 -0.000001232 -0.000000758 38 1 0.000000931 -0.000001994 -0.000000513 39 1 0.000000899 -0.000002857 -0.000000157 40 1 -0.000000127 -0.000002083 0.000000968 41 1 -0.000000090 -0.000001201 0.000000600 42 1 -0.000000355 0.000001459 -0.000000102 43 1 0.000000116 0.000001508 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000041 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= 1.91D-11 DEPred=-1.75D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.32060460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 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R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00001 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.458812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602485 5.320581 7.275791 2 9 0 -1.119156 7.952016 3.828789 3 9 0 3.884844 9.618822 3.853061 4 8 0 3.103391 5.632189 4.900495 5 1 0 3.261714 5.388482 3.966746 6 7 0 5.284410 7.423983 0.958196 7 7 0 4.383088 6.024221 2.473710 8 7 0 4.961329 7.076822 3.091397 9 7 0 2.044154 7.546161 8.476811 10 7 0 -0.357421 9.391264 15.466289 11 6 0 4.599631 6.279323 1.195779 12 6 0 5.489957 7.900233 2.173462 13 6 0 4.931842 7.178747 4.542065 14 6 0 3.527086 6.935597 5.058857 15 6 0 2.413288 8.014040 4.917157 16 6 0 1.054573 7.524841 4.576896 17 6 0 0.110744 8.382433 4.145519 18 6 0 0.345724 9.813690 4.261776 19 6 0 1.634870 10.188156 4.203230 20 6 0 2.660058 9.353688 4.354595 21 6 0 3.056706 7.588228 6.290873 22 6 0 2.273416 6.928339 7.355951 23 6 0 0.972431 5.537703 8.855439 24 6 0 1.307093 6.770671 9.344718 25 6 0 0.949171 7.317501 10.667132 26 6 0 0.335716 6.520334 11.642470 27 6 0 -0.004023 7.049155 12.877404 28 6 0 0.273130 8.393231 13.154188 29 6 0 0.890786 9.198526 12.191454 30 6 0 1.224912 8.659416 10.958125 31 6 0 -0.076153 8.946295 14.435032 32 1 0 4.250963 5.616882 0.416934 33 1 0 5.997913 8.817138 2.434974 34 1 0 0.823173 6.473123 4.691305 35 1 0 -0.477196 10.450423 4.580963 36 1 0 3.682822 8.380613 6.688900 37 1 0 0.394905 4.755518 9.325789 38 1 0 0.127370 5.474665 11.443544 39 1 0 -0.477899 6.429123 13.629906 40 1 0 1.103696 10.238267 12.413247 41 1 0 1.703086 9.273194 10.204135 42 1 0 5.311341 8.158874 4.820304 43 1 0 5.575026 6.403494 4.967589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949716 5.274357 0.000000 4 O 2.826986 4.935591 4.195358 0.000000 5 H 3.702355 5.077673 4.277498 0.977930 0.000000 6 N 7.608737 7.037385 3.893115 4.848618 4.157636 7 N 5.593464 5.985593 3.882269 2.771389 1.972511 8 N 5.645828 6.187246 2.863689 2.968457 2.550573 9 N 2.567241 5.636963 5.391023 4.192292 5.145748 10 N 9.353927 11.750875 12.365907 11.736433 12.702751 11 C 6.846066 6.514229 4.327161 4.047523 3.203416 12 C 6.913812 6.813455 2.889808 4.275094 3.806550 13 C 4.691552 6.141766 2.743155 2.421476 2.515029 14 C 3.350696 4.912611 2.963381 1.379663 1.912249 15 C 3.670869 3.696830 2.423448 2.479866 2.918332 16 C 3.527464 2.338213 3.594318 2.807936 3.131739 17 C 4.625887 1.340981 3.982213 4.133978 4.350209 18 C 5.554436 2.408149 3.567967 5.049519 5.307778 19 C 5.756298 3.567238 2.347156 4.837310 5.073403 20 C 5.090953 4.064925 1.349790 3.787362 4.029302 21 C 2.868282 4.861278 3.279032 2.400295 3.206630 22 C 1.743979 4.999833 4.701663 2.897952 3.851572 23 C 1.714468 5.955741 7.082476 4.493495 5.400223 24 C 2.543713 6.140662 6.701869 4.926859 5.886728 25 C 3.989449 7.172413 7.768257 6.382401 7.346029 26 C 4.702340 8.075888 9.103397 7.341870 8.292123 27 C 6.078397 9.161665 10.157029 8.677263 9.634454 28 C 6.764903 9.439078 10.052737 9.151895 10.117769 29 C 6.301486 8.690674 8.869601 8.412637 9.369288 30 C 4.984974 7.538070 7.647067 7.027636 7.982917 31 C 8.198681 10.703683 11.319006 10.583014 11.549217 32 H 7.358407 6.777300 5.287394 4.628118 3.692146 33 H 7.414797 7.303686 2.668095 4.959935 4.646374 34 H 2.935175 2.589151 4.468993 2.439329 2.765486 35 H 6.156496 2.686990 4.499866 6.011496 6.322970 36 H 3.746470 5.605615 3.100961 3.329860 4.066977 37 H 2.445412 6.536589 8.110620 5.261908 6.110531 38 H 4.423785 8.104048 9.429108 7.189785 8.107654 39 H 6.777289 9.939432 11.171142 9.469074 10.413660 40 H 7.129227 9.157561 9.021933 9.036380 9.976013 41 H 4.920211 7.096167 6.724260 6.583796 7.511680 42 H 5.276451 6.509776 2.258739 3.356428 3.550296 43 H 4.720336 6.964686 3.799634 2.590056 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188025 6.619980 6.142709 0.000000 10 N 15.690290 14.234342 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424137 12 C 1.321338 2.198801 1.341661 7.192436 14.598433 13 C 3.609509 2.431492 1.454543 4.894483 12.337350 14 C 4.487998 2.871642 2.438831 3.775485 11.376921 15 C 4.925939 3.716170 3.271741 3.609198 10.993533 16 C 5.567467 4.213581 4.203590 4.023563 11.138049 17 C 6.151787 5.158394 5.132638 4.816380 11.375269 18 C 6.404292 5.818725 5.492180 5.078668 11.234498 19 C 5.611599 5.280369 4.688486 5.040947 11.465633 20 C 4.706008 4.194271 3.475002 4.543034 11.514179 21 C 5.781616 4.333144 3.758427 2.409431 9.954670 22 C 7.088230 5.394851 5.043148 1.300228 8.874958 23 C 9.193349 7.252292 7.176655 2.307780 7.766709 24 C 9.304816 7.565030 7.249220 1.377644 6.863800 25 C 10.633394 8.977556 8.575961 2.459426 5.388839 26 C 11.809313 10.034615 9.737907 3.740652 4.831591 27 C 13.045135 11.337287 10.973670 4.879268 3.508944 28 C 13.220990 11.686598 11.179084 5.072663 2.596050 29 C 12.191760 10.803098 10.192251 4.226007 3.509945 30 C 10.862983 9.428872 8.851601 2.840319 4.833520 31 C 14.583490 13.095670 12.551861 6.477382 1.157843 32 H 2.150952 2.100883 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331534 14.509826 34 H 5.894308 4.218084 4.477554 4.119741 11.225401 35 H 7.448482 6.903198 6.570962 5.474447 10.937389 36 H 6.026706 4.879629 4.034412 2.564794 9.715325 37 H 10.052094 8.029085 8.068974 3.350892 7.730580 38 H 11.846410 9.943393 9.782251 4.094711 5.635357 39 H 13.955866 12.175954 11.877075 5.844905 3.487276 40 H 12.514661 11.283039 10.572273 4.860804 3.489032 41 H 10.086270 8.803278 8.125961 2.466297 5.652423 42 H 3.931496 3.305283 2.069411 4.941657 12.123970 43 H 4.147419 2.789981 2.085687 5.107581 12.423501 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620619 1.516422 0.000000 15 C 4.651665 4.123918 2.679836 1.556812 0.000000 16 C 5.054771 5.058660 3.892841 2.587048 1.483644 17 C 5.768375 5.749562 4.984887 3.820853 2.456186 18 C 6.323592 5.872436 5.296599 4.363464 2.818348 19 C 5.754437 4.921001 4.476760 3.858979 2.417107 20 C 4.815785 3.857227 3.150638 2.663623 1.473780 21 C 5.482138 4.792820 2.596563 1.471410 1.575563 22 C 6.616662 6.176479 3.879161 2.616942 2.673205 23 C 8.507466 8.404665 6.080720 4.784810 4.870152 24 C 8.802694 8.378494 6.030821 4.829511 4.730003 25 C 10.203441 9.648872 7.307351 6.184193 5.974196 26 C 11.285939 10.868874 8.483728 7.328114 7.195645 27 C 12.579612 12.061613 9.688005 8.579703 8.374959 28 C 12.891500 12.166950 9.866470 8.845751 8.518964 29 C 11.965874 11.099464 8.883850 7.933780 7.525717 30 C 10.599857 9.794757 7.556424 6.562997 6.190480 31 C 14.291729 13.506366 11.228314 10.243969 9.882123 32 H 1.080276 3.135951 4.463152 4.879596 5.419910 33 H 3.151397 1.080335 2.874137 4.065703 4.433479 34 H 5.149553 5.491361 4.171491 2.767693 2.225736 35 H 7.391327 6.921448 6.321635 5.349454 3.795245 36 H 5.952339 4.887298 2.759245 2.183888 2.210241 37 H 9.278942 9.327624 7.024234 5.724511 5.841907 38 H 11.210053 10.980671 8.580051 7.379474 7.366653 39 H 13.431727 13.001137 10.602646 9.474139 9.315736 40 H 12.398644 11.382393 9.272048 8.418284 7.928025 41 H 9.924904 8.984271 6.846212 5.938453 5.481058 42 H 4.144445 2.665439 1.087237 2.176437 2.903286 43 H 3.897867 3.170900 1.093514 2.117904 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729879 4.052078 3.624844 2.650161 22 C 3.092658 4.135022 4.649211 4.579715 3.878137 23 C 4.718198 5.569411 6.307025 6.611246 6.137379 24 C 4.833700 5.573212 6.001707 6.182356 5.779603 25 C 6.094675 6.660966 6.900992 7.105833 6.849913 26 C 7.172735 7.728020 8.082137 8.395416 8.157425 27 C 8.381249 8.833833 9.055055 9.369130 9.222064 28 C 8.656482 9.010138 9.005440 9.230154 9.168028 29 C 7.798047 8.124748 7.972158 8.083610 8.035593 30 C 6.483545 6.908667 6.851745 6.937847 6.793252 31 C 10.024066 10.306645 10.218879 10.447946 10.453135 32 H 5.582339 6.220293 6.902674 6.486642 5.656843 33 H 5.540259 6.146031 6.023085 4.903322 3.887687 34 H 1.082934 2.109716 3.401740 3.833867 3.432954 35 H 3.302326 2.193596 1.088351 2.161548 3.331131 36 H 3.478591 4.385035 4.368165 3.693220 2.727985 37 H 5.536813 6.330123 7.157636 7.569127 7.140508 38 H 7.225910 7.855989 8.393605 8.769931 8.468443 39 H 9.246949 9.701315 9.994774 10.366115 10.219161 40 H 8.292977 8.531435 8.197637 8.227334 8.255096 41 H 5.928163 6.327387 6.119329 6.070640 5.927849 42 H 4.310605 5.248955 5.263812 4.244432 2.945126 43 H 4.673815 5.869444 6.282770 5.516587 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889197 2.423818 0.000000 24 C 3.613241 2.216717 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721800 3.022997 2.507171 1.401102 27 C 7.282929 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772284 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309961 7.333524 9.053365 9.471163 10.902316 33 H 5.002887 6.454104 8.788204 8.598626 9.772775 34 H 2.964919 3.067697 4.270516 4.687960 6.036502 35 H 4.858438 5.260370 6.671385 6.278345 6.992222 36 H 1.085505 2.130840 4.485782 3.910162 4.942609 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292708 4.840155 2.723305 2.734310 2.161994 39 H 8.227902 6.868877 5.068888 4.654642 3.406432 40 H 6.951289 6.156306 5.896653 4.634809 3.406416 41 H 4.470461 3.733065 4.038159 2.675450 2.146507 42 H 2.751652 4.143997 6.479120 6.199309 7.343149 43 H 3.081656 4.108571 6.086777 6.124485 7.397211 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455717 1.438207 2.456061 3.723433 32 H 11.923005 13.244608 13.629707 12.757676 11.381156 33 H 11.050510 12.173469 12.159539 11.018943 9.769878 34 H 6.968396 8.247926 8.695387 7.980265 6.649384 35 H 8.122272 8.979056 8.848458 7.833147 6.839084 36 H 6.261119 7.325516 7.309316 6.224351 4.934099 37 H 2.912918 4.246632 5.282463 5.310203 4.312059 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601373 9.716040 9.741259 8.657716 7.390690 43 H 8.486345 9.700919 9.954374 9.051990 7.739457 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092848 5.545551 6.112558 0.000000 35 H 9.976267 7.940891 7.014266 4.185934 0.000000 36 H 8.628583 6.877394 4.862725 3.975738 5.102280 37 H 6.624868 9.745709 9.765951 4.961051 7.463637 38 H 4.587226 11.773291 11.260095 6.861035 8.498157 39 H 2.673160 14.057187 13.151626 9.032902 9.902233 40 H 2.673733 13.235332 11.204414 8.595545 7.993053 41 H 4.601417 10.754051 8.888948 6.245474 6.144880 42 H 11.049350 5.193822 2.567974 4.796045 6.230220 43 H 11.315217 4.804202 3.524011 4.760387 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559217 0.000000 38 H 6.610024 2.252473 0.000000 39 H 8.324511 4.699805 2.461203 0.000000 40 H 6.547588 6.332086 4.958370 4.300149 0.000000 41 H 4.131941 4.784583 4.295095 4.957958 2.484111 42 H 2.488553 7.486894 8.828695 10.682530 8.926418 43 H 3.233009 6.967309 8.513382 10.567606 9.494003 41 42 43 41 H 0.000000 42 H 6.576234 0.000000 43 H 7.116777 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3962334628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000047 -0.000038 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1928. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2514 1768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1928. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000635 -0.000000219 -0.000000764 2 9 -0.000000666 0.000000003 0.000000318 3 9 -0.000001050 0.000001369 0.000000668 4 8 0.000000191 0.000000540 -0.000000712 5 1 0.000000255 0.000001223 -0.000000892 6 7 -0.000000625 0.000002607 -0.000000319 7 7 -0.000000126 0.000001961 -0.000000648 8 7 -0.000000391 0.000001865 -0.000000586 9 7 0.000000174 -0.000000625 -0.000000155 10 7 0.000000409 -0.000003564 0.000000603 11 6 -0.000000216 0.000002366 -0.000000664 12 6 -0.000000377 0.000002540 0.000000160 13 6 -0.000000124 0.000001321 -0.000000165 14 6 0.000000347 0.000001990 -0.000000666 15 6 -0.000000726 -0.000000091 -0.000000302 16 6 -0.000000277 0.000000480 0.000000161 17 6 -0.000000168 0.000000868 0.000000549 18 6 -0.000000873 -0.000000173 0.000000930 19 6 -0.000000912 0.000000918 0.000000749 20 6 -0.000000144 0.000001341 0.000000498 21 6 -0.000000157 0.000000256 0.000000726 22 6 0.000000282 -0.000000065 -0.000000244 23 6 0.000000728 -0.000000882 -0.000000522 24 6 0.000000491 -0.000001007 -0.000000346 25 6 0.000000411 -0.000001430 0.000000191 26 6 0.000000735 -0.000001954 -0.000000222 27 6 0.000000791 -0.000002377 0.000000013 28 6 0.000000428 -0.000002759 0.000000179 29 6 -0.000000000 -0.000002037 0.000000777 30 6 0.000000096 -0.000001703 0.000000324 31 6 0.000000231 -0.000002710 0.000001115 32 1 -0.000000060 0.000002717 -0.000000925 33 1 -0.000000795 0.000002509 -0.000000044 34 1 0.000000128 0.000000403 -0.000000265 35 1 -0.000000874 0.000000283 0.000001285 36 1 -0.000000217 0.000000591 -0.000000066 37 1 0.000000906 -0.000001304 -0.000000797 38 1 0.000000957 -0.000002066 -0.000000500 39 1 0.000000915 -0.000002923 -0.000000115 40 1 -0.000000161 -0.000002035 0.000000940 41 1 -0.000000130 -0.000001141 0.000000573 42 1 -0.000000233 0.000001508 -0.000000125 43 1 0.000000191 0.000001405 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000101 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= -1.64D-11 DEPred=-2.46D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.21488227D-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: 0.38920 0.61080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 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0.00000 -0.00000 0.00000 0.00732 D92 -3.12487 0.00000 0.00000 -0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.512447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602480 5.320582 7.275787 2 9 0 -1.119153 7.952042 3.828800 3 9 0 3.884858 9.618822 3.853071 4 8 0 3.103387 5.632187 4.900493 5 1 0 3.261709 5.388479 3.966744 6 7 0 5.284399 7.423979 0.958194 7 7 0 4.383089 6.024210 2.473709 8 7 0 4.961327 7.076813 3.091395 9 7 0 2.044157 7.546158 8.476811 10 7 0 -0.357434 9.391265 15.466282 11 6 0 4.599626 6.279315 1.195777 12 6 0 5.489948 7.900228 2.173460 13 6 0 4.931845 7.178736 4.542063 14 6 0 3.527089 6.935595 5.058856 15 6 0 2.413295 8.014039 4.917156 16 6 0 1.054577 7.524850 4.576896 17 6 0 0.110751 8.382450 4.145529 18 6 0 0.345740 9.813704 4.261797 19 6 0 1.634887 10.188165 4.203247 20 6 0 2.660071 9.353690 4.354603 21 6 0 3.056711 7.588224 6.290874 22 6 0 2.273419 6.928337 7.355950 23 6 0 0.972425 5.537705 8.855435 24 6 0 1.307093 6.770670 9.344715 25 6 0 0.949170 7.317500 10.667129 26 6 0 0.335750 6.520323 11.642481 27 6 0 -0.003991 7.049144 12.877414 28 6 0 0.273123 8.393231 13.154183 29 6 0 0.890745 9.198536 12.191436 30 6 0 1.224874 8.659426 10.958108 31 6 0 -0.076163 8.946296 14.435026 32 1 0 4.250959 5.616873 0.416932 33 1 0 5.997898 8.817137 2.434970 34 1 0 0.823173 6.473132 4.691297 35 1 0 -0.477174 10.450440 4.580995 36 1 0 3.682828 8.380608 6.688900 37 1 0 0.394892 4.755523 9.325782 38 1 0 0.127437 5.474645 11.443567 39 1 0 -0.477840 6.429104 13.629927 40 1 0 1.103626 10.238285 12.413217 41 1 0 1.703022 9.273212 10.204108 42 1 0 5.311352 8.158860 4.820302 43 1 0 5.575025 6.403478 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826984 4.935595 4.195360 0.000000 5 H 3.702353 5.077680 4.277503 0.977930 0.000000 6 N 7.608731 7.037379 3.893117 4.848614 4.157632 7 N 5.593463 5.985605 3.882281 2.771389 1.972511 8 N 5.645825 6.187247 2.863694 2.968455 2.550570 9 N 2.567242 5.636956 5.391019 4.192290 5.145747 10 N 9.353926 11.750854 12.365900 11.736432 12.702750 11 C 6.846062 6.514235 4.327171 4.047521 3.203414 12 C 6.913806 6.813446 2.889804 4.275089 3.806546 13 C 4.691551 6.141769 2.743157 2.421476 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918331 16 C 3.527465 2.338213 3.594319 2.807937 3.131741 17 C 4.625885 1.340982 3.982214 4.133980 4.350215 18 C 5.554429 2.408150 3.567967 5.049519 5.307782 19 C 5.756294 3.567238 2.347157 4.837311 5.073408 20 C 5.090951 4.064925 1.349790 3.787362 4.029305 21 C 2.868282 4.861277 3.279030 2.400295 3.206631 22 C 1.743979 4.999830 4.701660 2.897951 3.851571 23 C 1.714468 5.955735 7.082473 4.493494 5.400221 24 C 2.543713 6.140654 6.701865 4.926857 5.886727 25 C 3.989449 7.172402 7.768252 6.382399 7.346028 26 C 4.702340 8.075901 9.103393 7.341866 8.292119 27 C 6.078397 9.161672 10.157025 8.677259 9.634451 28 C 6.764902 9.439060 10.052730 9.151893 10.117767 29 C 6.301485 8.690634 8.869593 8.412638 9.369288 30 C 4.984973 7.538029 7.647059 7.027637 7.982917 31 C 8.198680 10.703663 11.319000 10.583013 11.549216 32 H 7.358404 6.777312 5.287407 4.628118 3.692146 33 H 7.414790 7.303668 2.668080 4.959930 4.646370 34 H 2.935180 2.589151 4.468993 2.439330 2.765485 35 H 6.156485 2.686992 4.499865 6.011494 6.322974 36 H 3.746471 5.605610 3.100954 3.329860 4.066978 37 H 2.445412 6.536580 8.110617 5.261907 6.110529 38 H 4.423786 8.104083 9.429106 7.189778 8.107649 39 H 6.777290 9.939452 11.171139 9.469069 10.413656 40 H 7.129226 9.157504 9.021923 9.036382 9.976014 41 H 4.920210 7.096105 6.724249 6.583799 7.511682 42 H 5.276453 6.509780 2.258741 3.356428 3.550296 43 H 4.720336 6.964689 3.799637 2.590054 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619981 6.142709 0.000000 10 N 15.690287 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192431 14.598430 13 C 3.609509 2.431492 1.454543 4.894485 12.337354 14 C 4.487993 2.871644 2.438829 3.775485 11.376922 15 C 4.925930 3.716173 3.271737 3.609199 10.993532 16 C 5.567456 4.213586 4.203587 4.023563 11.138043 17 C 6.151781 5.158406 5.132639 4.816372 11.375251 18 C 6.404290 5.818738 5.492182 5.078654 11.234473 19 C 5.611598 5.280382 4.688489 5.040937 11.465616 20 C 4.706004 4.194281 3.475003 4.543029 11.514171 21 C 5.781613 4.333147 3.758426 2.409430 9.954670 22 C 7.088226 5.394852 5.043147 1.300228 8.874958 23 C 9.193343 7.252292 7.176653 2.307780 7.766708 24 C 9.304811 7.565030 7.249218 1.377644 6.863800 25 C 10.633389 8.977557 8.575960 2.459426 5.388838 26 C 11.809306 10.034612 9.737901 3.740650 4.831591 27 C 13.045128 11.337285 10.973665 4.879267 3.508944 28 C 13.220986 11.686599 11.179084 5.072663 2.596050 29 C 12.191758 10.803102 10.192257 4.226009 3.509944 30 C 10.862981 9.428876 8.851606 2.840321 4.833520 31 C 14.583486 13.095672 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185371 33 H 2.151938 3.226383 2.129342 7.331527 14.509823 34 H 5.894294 4.218083 4.477549 4.119746 11.225401 35 H 7.448481 6.903211 6.570964 5.474427 10.937352 36 H 6.026704 4.879633 4.034413 2.564795 9.715326 37 H 10.052087 8.029083 8.068972 3.350892 7.730579 38 H 11.846400 9.943387 9.782240 4.094707 5.635357 39 H 13.955858 12.175950 11.877067 5.844903 3.487276 40 H 12.514661 11.283046 10.572282 4.860807 3.489032 41 H 10.086270 8.803285 8.125971 2.466302 5.652423 42 H 3.931495 3.305284 2.069411 4.941661 12.123977 43 H 4.147420 2.789976 2.085687 5.107584 12.423510 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620613 1.516421 0.000000 15 C 4.651663 4.123907 2.679836 1.556810 0.000000 16 C 5.054769 5.058649 3.892842 2.587049 1.483644 17 C 5.768381 5.749553 4.984889 3.820854 2.456185 18 C 6.323601 5.872429 5.296600 4.363462 2.818346 19 C 5.754447 4.920994 4.476762 3.858977 2.417107 20 C 4.815791 3.857219 3.150639 2.663621 1.473780 21 C 5.482138 4.792816 2.596565 1.471410 1.575565 22 C 6.616660 6.176474 3.879161 2.616941 2.673206 23 C 8.507463 8.404660 6.080721 4.784810 4.870152 24 C 8.802692 8.378489 6.030822 4.829510 4.730003 25 C 10.203439 9.648868 7.307352 6.184193 5.974196 26 C 11.285935 10.868866 8.483721 7.328111 7.195649 27 C 12.579609 12.061606 9.688001 8.579701 8.374963 28 C 12.891498 12.166946 9.866474 8.845751 8.518963 29 C 11.965875 11.099464 8.883861 7.933783 7.525712 30 C 10.599857 9.794757 7.556435 6.562999 6.190474 31 C 14.291728 13.506363 11.228318 10.243969 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419911 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149546 5.491347 4.171491 2.767695 2.225735 35 H 7.391338 6.921441 6.321634 5.349450 3.795243 36 H 5.952340 4.887295 2.759248 2.183888 2.210241 37 H 9.278939 9.327619 7.024235 5.724511 5.841906 38 H 11.210047 10.980658 8.580036 7.379467 7.366662 39 H 13.431723 13.001128 10.602637 9.474136 9.315742 40 H 12.398646 11.382397 9.272064 8.418288 7.928016 41 H 9.924906 8.984275 6.846231 5.938459 5.481045 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897864 3.170903 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052072 3.624840 2.650159 22 C 3.092659 4.135019 4.649201 4.579709 3.878134 23 C 4.718198 5.569405 6.307013 6.611239 6.137375 24 C 4.833699 5.573204 6.001692 6.182347 5.779598 25 C 6.094673 6.660956 6.900974 7.105821 6.849908 26 C 7.172745 7.728028 8.082138 8.395417 8.157426 27 C 8.381257 8.833837 9.055052 9.369127 9.222064 28 C 8.656478 9.010123 9.005417 9.230138 9.168021 29 C 7.798031 8.124715 7.972116 8.083581 8.035579 30 C 6.483527 6.908633 6.851702 6.937817 6.793237 31 C 10.024061 10.306629 10.218854 10.447929 10.453127 32 H 5.582341 6.220304 6.902689 6.486657 5.656853 33 H 5.540242 6.146013 6.023067 4.903304 3.887670 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368152 3.693210 2.727978 37 H 5.536811 6.330115 7.157622 7.569118 7.140504 38 H 7.225932 7.856014 8.393623 8.769944 8.468449 39 H 9.246963 9.701330 9.994782 10.366120 10.219164 40 H 8.292953 8.531388 8.197579 8.227294 8.255076 41 H 5.928133 6.327334 6.119265 6.070594 5.927826 42 H 4.310609 5.248958 5.263814 4.244435 2.945129 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309964 7.333524 9.053363 9.471162 10.902316 33 H 5.002880 6.454096 8.788198 8.598620 9.772769 34 H 2.964924 3.067703 4.270520 4.687964 6.036506 35 H 4.858428 5.260356 6.671367 6.278323 6.992196 36 H 1.085505 2.130841 4.485784 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723309 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038156 2.675450 2.146507 42 H 2.751656 4.144000 6.479122 6.199312 7.343153 43 H 3.081659 4.108573 6.086778 6.124488 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923004 13.244607 13.629706 12.757676 11.381156 33 H 11.050499 12.173460 12.159534 11.018943 9.769878 34 H 6.968412 8.247940 8.695388 7.980256 6.649373 35 H 8.122269 8.979047 8.848424 7.833089 6.839026 36 H 6.261114 7.325513 7.309318 6.224358 4.934107 37 H 2.912921 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716038 9.741265 8.657731 7.390705 43 H 8.486336 9.700913 9.954380 9.052009 7.739476 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092849 5.545547 6.112541 0.000000 35 H 9.976231 7.940909 7.014248 4.185935 0.000000 36 H 8.628585 6.877397 4.862719 3.975741 5.102263 37 H 6.624866 9.745706 9.765945 4.961054 7.463617 38 H 4.587226 11.773289 11.260079 6.861062 8.498176 39 H 2.673160 14.057186 13.151614 9.032922 9.902238 40 H 2.673733 13.235332 11.204418 8.595527 7.992975 41 H 4.601417 10.754051 8.888952 6.245452 6.144796 42 H 11.049357 5.193823 2.567973 4.796048 6.230220 43 H 11.315225 4.804199 3.524018 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610014 2.252484 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547599 6.332081 4.958371 4.300149 0.000000 41 H 4.131955 4.784577 4.295095 4.957958 2.484111 42 H 2.488558 7.486897 8.828681 10.682522 8.926440 43 H 3.233015 6.967311 8.513360 10.567593 9.494030 41 42 43 41 H 0.000000 42 H 6.576259 0.000000 43 H 7.116808 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967247838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000027 0.000021 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1982 755. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2486 1736. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000609 -0.000000271 -0.000000686 2 9 -0.000000339 0.000000173 0.000000425 3 9 -0.000000694 0.000001441 0.000000462 4 8 0.000000265 0.000000783 -0.000000699 5 1 0.000000276 0.000001253 -0.000000849 6 7 -0.000000509 0.000002714 -0.000000287 7 7 -0.000000108 0.000001937 -0.000000682 8 7 -0.000000256 0.000001930 -0.000000474 9 7 0.000000130 -0.000000488 0.000000058 10 7 0.000000379 -0.000003478 0.000000752 11 6 -0.000000159 0.000002537 -0.000000673 12 6 -0.000000482 0.000002435 -0.000000260 13 6 -0.000000083 0.000001460 -0.000000344 14 6 0.000000045 0.000001090 -0.000000290 15 6 -0.000000387 0.000000537 0.000000113 16 6 -0.000000254 0.000000458 0.000000070 17 6 -0.000000483 0.000000580 0.000000440 18 6 -0.000000830 0.000000267 0.000000920 19 6 -0.000001108 0.000000823 0.000000842 20 6 -0.000000599 0.000001003 0.000000630 21 6 -0.000000004 0.000000438 0.000000019 22 6 0.000000191 -0.000000129 -0.000000338 23 6 0.000000699 -0.000000951 -0.000000536 24 6 0.000000438 -0.000001025 -0.000000240 25 6 0.000000395 -0.000001546 0.000000076 26 6 0.000000719 -0.000002020 -0.000000240 27 6 0.000000670 -0.000002702 -0.000000070 28 6 0.000000413 -0.000002534 0.000000352 29 6 0.000000165 -0.000001959 0.000000538 30 6 0.000000138 -0.000001584 0.000000379 31 6 0.000000255 -0.000002862 0.000000989 32 1 -0.000000110 0.000002659 -0.000000850 33 1 -0.000000731 0.000002424 0.000000025 34 1 0.000000092 0.000000385 -0.000000234 35 1 -0.000000868 0.000000104 0.000001157 36 1 -0.000000218 0.000000452 0.000000062 37 1 0.000000962 -0.000001233 -0.000000780 38 1 0.000000933 -0.000001963 -0.000000493 39 1 0.000000876 -0.000002879 -0.000000091 40 1 -0.000000131 -0.000002039 0.000000995 41 1 -0.000000108 -0.000001196 0.000000624 42 1 -0.000000305 0.000001500 -0.000000109 43 1 0.000000114 0.000001477 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003478 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000042 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= -2.09D-11 DEPred=-3.51D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.66319461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72510 0.27490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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=-3.960009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602484 5.320581 7.275789 2 9 0 -1.119152 7.952035 3.828794 3 9 0 3.884857 9.618822 3.853072 4 8 0 3.103388 5.632188 4.900495 5 1 0 3.261710 5.388480 3.966745 6 7 0 5.284398 7.423982 0.958195 7 7 0 4.383086 6.024213 2.473709 8 7 0 4.961326 7.076816 3.091395 9 7 0 2.044156 7.546160 8.476811 10 7 0 -0.357431 9.391265 15.466284 11 6 0 4.599624 6.279318 1.195778 12 6 0 5.489948 7.900230 2.173461 13 6 0 4.931845 7.178738 4.542064 14 6 0 3.527089 6.935595 5.058857 15 6 0 2.413294 8.014039 4.917157 16 6 0 1.054577 7.524848 4.576895 17 6 0 0.110750 8.382446 4.145525 18 6 0 0.345737 9.813700 4.261789 19 6 0 1.634884 10.188163 4.203241 20 6 0 2.660069 9.353690 4.354602 21 6 0 3.056710 7.588225 6.290874 22 6 0 2.273418 6.928338 7.355951 23 6 0 0.972429 5.537704 8.855437 24 6 0 1.307093 6.770671 9.344716 25 6 0 0.949170 7.317501 10.667130 26 6 0 0.335741 6.520326 11.642478 27 6 0 -0.004000 7.049147 12.877412 28 6 0 0.273124 8.393231 13.154184 29 6 0 0.890755 9.198534 12.191441 30 6 0 1.224883 8.659423 10.958113 31 6 0 -0.076162 8.946296 14.435028 32 1 0 4.250956 5.616878 0.416932 33 1 0 5.997900 8.817138 2.434971 34 1 0 0.823174 6.473130 4.691298 35 1 0 -0.477179 10.450435 4.580983 36 1 0 3.682827 8.380610 6.688900 37 1 0 0.394899 4.755520 9.325785 38 1 0 0.127420 5.474650 11.443561 39 1 0 -0.477856 6.429109 13.629922 40 1 0 1.103643 10.238281 12.413225 41 1 0 1.703038 9.273208 10.204115 42 1 0 5.311351 8.158861 4.820303 43 1 0 5.575024 6.403479 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826983 4.935593 4.195360 0.000000 5 H 3.702352 5.077676 4.277503 0.977930 0.000000 6 N 7.608731 7.037374 3.893117 4.848614 4.157633 7 N 5.593462 5.985597 3.882279 2.771389 1.972511 8 N 5.645824 6.187244 2.863693 2.968455 2.550571 9 N 2.567242 5.636960 5.391017 4.192290 5.145747 10 N 9.353927 11.750863 12.365900 11.736432 12.702750 11 C 6.846062 6.514227 4.327169 4.047521 3.203415 12 C 6.913806 6.813444 2.889805 4.275090 3.806547 13 C 4.691550 6.141767 2.743156 2.421476 2.515028 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918330 16 C 3.527467 2.338213 3.594319 2.807937 3.131738 17 C 4.625888 1.340981 3.982215 4.133979 4.350211 18 C 5.554433 2.408149 3.567968 5.049518 5.307779 19 C 5.756297 3.567238 2.347157 4.837311 5.073406 20 C 5.090952 4.064925 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279029 2.400295 3.206630 22 C 1.743979 4.999832 4.701659 2.897950 3.851570 23 C 1.714468 5.955741 7.082472 4.493493 5.400220 24 C 2.543713 6.140658 6.701864 4.926857 5.886726 25 C 3.989449 7.172408 7.768251 6.382399 7.346027 26 C 4.702340 8.075900 9.103392 7.341866 8.292119 27 C 6.078397 9.161673 10.157024 8.677260 9.634451 28 C 6.764903 9.439067 10.052730 9.151893 10.117767 29 C 6.301485 8.690647 8.869593 8.412637 9.369288 30 C 4.984973 7.538043 7.647058 7.027636 7.982916 31 C 8.198681 10.703671 11.318999 10.583013 11.549216 32 H 7.358404 6.777302 5.287405 4.628119 3.692147 33 H 7.414790 7.303669 2.668082 4.959931 4.646371 34 H 2.935181 2.589151 4.468994 2.439329 2.765484 35 H 6.156491 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605612 3.100952 3.329860 4.066978 37 H 2.445412 6.536587 8.110616 5.261906 6.110528 38 H 4.423785 8.104076 9.429105 7.189779 8.107649 39 H 6.777289 9.939450 11.171137 9.469070 10.413656 40 H 7.129226 9.157521 9.021923 9.036381 9.976013 41 H 4.920210 7.096124 6.724249 6.583798 7.511681 42 H 5.276452 6.509780 2.258741 3.356428 3.550296 43 H 4.720334 6.964687 3.799636 2.590054 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619981 6.142708 0.000000 10 N 15.690287 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192431 14.598431 13 C 3.609509 2.431492 1.454543 4.894485 12.337354 14 C 4.487994 2.871644 2.438829 3.775485 11.376922 15 C 4.925930 3.716171 3.271737 3.609198 10.993533 16 C 5.567455 4.213582 4.203586 4.023563 11.138046 17 C 6.151777 5.158399 5.132636 4.816375 11.375259 18 C 6.404285 5.818731 5.492178 5.078659 11.234483 19 C 5.611593 5.280376 4.688486 5.040941 11.465623 20 C 4.706003 4.194277 3.475002 4.543030 11.514174 21 C 5.781612 4.333146 3.758426 2.409430 9.954670 22 C 7.088226 5.394851 5.043146 1.300228 8.874959 23 C 9.193343 7.252291 7.176652 2.307780 7.766709 24 C 9.304811 7.565029 7.249218 1.377644 6.863800 25 C 10.633389 8.977556 8.575960 2.459426 5.388839 26 C 11.809306 10.034612 9.737902 3.740650 4.831591 27 C 13.045129 11.337285 10.973666 4.879267 3.508945 28 C 13.220986 11.686598 11.179084 5.072663 2.596050 29 C 12.191758 10.803101 10.192255 4.226009 3.509945 30 C 10.862980 9.428874 8.851604 2.840321 4.833521 31 C 14.583487 13.095671 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331528 14.509824 34 H 5.894295 4.218081 4.477548 4.119745 11.225402 35 H 7.448476 6.903204 6.570960 5.474433 10.937365 36 H 6.026704 4.879632 4.034413 2.564795 9.715327 37 H 10.052087 8.029082 8.068971 3.350892 7.730580 38 H 11.846402 9.943388 9.782242 4.094708 5.635358 39 H 13.955859 12.175950 11.877069 5.844903 3.487277 40 H 12.514660 11.283044 10.572279 4.860806 3.489032 41 H 10.086269 8.803283 8.125968 2.466300 5.652424 42 H 3.931496 3.305284 2.069411 4.941661 12.123977 43 H 4.147420 2.789977 2.085687 5.107585 12.423510 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516422 0.000000 15 C 4.651662 4.123908 2.679837 1.556811 0.000000 16 C 5.054766 5.058649 3.892841 2.587048 1.483644 17 C 5.768374 5.749551 4.984888 3.820853 2.456185 18 C 6.323594 5.872426 5.296600 4.363462 2.818346 19 C 5.754440 4.920992 4.476762 3.858978 2.417108 20 C 4.815787 3.857219 3.150639 2.663622 1.473781 21 C 5.482137 4.792816 2.596565 1.471410 1.575564 22 C 6.616660 6.176474 3.879161 2.616941 2.673206 23 C 8.507462 8.404660 6.080720 4.784810 4.870152 24 C 8.802692 8.378489 6.030822 4.829510 4.730003 25 C 10.203438 9.648868 7.307352 6.184193 5.974196 26 C 11.285935 10.868867 8.483723 7.328111 7.195648 27 C 12.579609 12.061607 9.688002 8.579701 8.374962 28 C 12.891498 12.166947 9.866473 8.845751 8.518963 29 C 11.965874 11.099464 8.883859 7.933782 7.525713 30 C 10.599856 9.794757 7.556433 6.562998 6.190476 31 C 14.291728 13.506364 11.228319 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065696 4.433465 34 H 5.149544 5.491348 4.171491 2.767694 2.225735 35 H 7.391330 6.921439 6.321634 5.349450 3.795243 36 H 5.952339 4.887294 2.759249 2.183887 2.210241 37 H 9.278938 9.327618 7.024233 5.724510 5.841907 38 H 11.210047 10.980660 8.580040 7.379469 7.366660 39 H 13.431723 13.001130 10.602640 9.474136 9.315741 40 H 12.398645 11.382395 9.272061 8.418287 7.928018 41 H 9.924904 8.984273 6.846227 5.938457 5.481049 42 H 4.144445 2.665439 1.087237 2.176438 2.903290 43 H 3.897864 3.170903 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052074 3.624842 2.650159 22 C 3.092660 4.135021 4.649205 4.579712 3.878134 23 C 4.718199 5.569409 6.307019 6.611244 6.137377 24 C 4.833700 5.573208 6.001698 6.182351 5.779599 25 C 6.094675 6.660960 6.900981 7.105826 6.849909 26 C 7.172743 7.728028 8.082140 8.395418 8.157425 27 C 8.381255 8.833839 9.055055 9.369130 9.222064 28 C 8.656480 9.010129 9.005426 9.230144 9.168022 29 C 7.798036 8.124726 7.972129 8.083590 8.035582 30 C 6.483533 6.908644 6.851715 6.937826 6.793240 31 C 10.024064 10.306636 10.218863 10.447936 10.453129 32 H 5.582337 6.220295 6.902679 6.486649 5.656848 33 H 5.540244 6.146014 6.023068 4.903305 3.887672 34 H 1.082934 2.109716 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385031 4.368155 3.693212 2.727979 37 H 5.536814 6.330121 7.157629 7.569123 7.140506 38 H 7.225927 7.856010 8.393620 8.769942 8.468447 39 H 9.246960 9.701328 9.994782 10.366121 10.219163 40 H 8.292960 8.531403 8.197597 8.227306 8.255081 41 H 5.928142 6.327350 6.119284 6.070608 5.927832 42 H 4.310609 5.248959 5.263815 4.244437 2.945131 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902315 33 H 5.002880 6.454097 8.788198 8.598620 9.772770 34 H 2.964923 3.067702 4.270521 4.687964 6.036506 35 H 4.858431 5.260361 6.671376 6.278331 6.992205 36 H 1.085505 2.130841 4.485783 3.910163 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751656 4.143999 6.479121 6.199312 7.343153 43 H 3.081659 4.108573 6.086777 6.124488 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629706 12.757675 11.381155 33 H 11.050501 12.173461 12.159535 11.018942 9.769877 34 H 6.968408 8.247937 8.695388 7.980259 6.649377 35 H 8.122272 8.979053 8.848436 7.833107 6.839044 36 H 6.261116 7.325514 7.309318 6.224356 4.934105 37 H 2.912920 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601370 9.716039 9.741265 8.657728 7.390703 43 H 8.486339 9.700916 9.954380 9.052006 7.739473 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092850 5.545545 6.112543 0.000000 35 H 9.976244 7.940898 7.014248 4.185934 0.000000 36 H 8.628585 6.877396 4.862719 3.975740 5.102268 37 H 6.624867 9.745705 9.765945 4.961055 7.463627 38 H 4.587227 11.773289 11.260082 6.861056 8.498174 39 H 2.673161 14.057186 13.151616 9.032917 9.902240 40 H 2.673733 13.235331 11.204417 8.595532 7.992998 41 H 4.601418 10.754050 8.888950 6.245458 6.144821 42 H 11.049356 5.193823 2.567973 4.796048 6.230222 43 H 11.315225 4.804199 3.524017 4.760386 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252480 0.000000 39 H 8.324507 4.699808 2.461204 0.000000 40 H 6.547596 6.332083 4.958371 4.300149 0.000000 41 H 4.131952 4.784579 4.295095 4.957958 2.484111 42 H 2.488558 7.486895 8.828685 10.682525 8.926436 43 H 3.233016 6.967308 8.513366 10.567597 9.494026 41 42 43 41 H 0.000000 42 H 6.576254 0.000000 43 H 7.116802 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966358422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2343 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2482 2424. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000000210 -0.000000718 2 9 -0.000000457 0.000000157 0.000000403 3 9 -0.000000877 0.000001413 0.000000555 4 8 0.000000289 0.000000848 -0.000000678 5 1 0.000000279 0.000001224 -0.000000875 6 7 -0.000000546 0.000002699 -0.000000385 7 7 0.000000013 0.000002043 -0.000000666 8 7 -0.000000269 0.000001893 -0.000000468 9 7 0.000000159 -0.000000561 -0.000000020 10 7 0.000000337 -0.000003436 0.000000815 11 6 -0.000000186 0.000002490 -0.000000684 12 6 -0.000000533 0.000002410 -0.000000102 13 6 -0.000000112 0.000001433 -0.000000353 14 6 0.000000094 0.000001223 -0.000000391 15 6 -0.000000423 0.000000561 -0.000000015 16 6 -0.000000164 0.000000480 0.000000101 17 6 -0.000000380 0.000000469 0.000000481 18 6 -0.000000874 0.000000322 0.000000898 19 6 -0.000000819 0.000000730 0.000000924 20 6 -0.000000575 0.000001015 0.000000480 21 6 -0.000000080 0.000000383 0.000000084 22 6 0.000000238 -0.000000136 -0.000000260 23 6 0.000000682 -0.000000943 -0.000000519 24 6 0.000000456 -0.000001018 -0.000000207 25 6 0.000000419 -0.000001525 0.000000043 26 6 0.000000707 -0.000002006 -0.000000105 27 6 0.000000748 -0.000002424 0.000000042 28 6 0.000000370 -0.000002514 0.000000450 29 6 0.000000007 -0.000002102 0.000000716 30 6 0.000000093 -0.000001514 0.000000457 31 6 0.000000410 -0.000003081 0.000000523 32 1 -0.000000099 0.000002659 -0.000000853 33 1 -0.000000736 0.000002439 0.000000017 34 1 0.000000085 0.000000402 -0.000000240 35 1 -0.000000935 0.000000145 0.000001208 36 1 -0.000000215 0.000000458 0.000000067 37 1 0.000000922 -0.000001251 -0.000000773 38 1 0.000000973 -0.000002018 -0.000000496 39 1 0.000000953 -0.000002874 -0.000000143 40 1 -0.000000182 -0.000002069 0.000000936 41 1 -0.000000148 -0.000001178 0.000000584 42 1 -0.000000327 0.000001459 -0.000000119 43 1 0.000000105 0.000001507 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 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= 6.91D-11 DEPred=-3.96D-12 R=-1.75D+01 Trust test=-1.75D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.38273585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 0.00000 -0.00001 -0.00001 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00001 0.00001 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00000 0.00001 0.00001 -0.19847 D60 -2.55351 0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 0.00000 0.00000 -0.00000 -0.00000 2.32443 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 0.00000 0.00000 -2.82712 D68 0.52388 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 0.00000 0.00000 0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00001 -0.00001 -0.27673 D72 2.63959 -0.00000 0.00000 -0.00001 -0.00001 2.63959 D73 2.73175 0.00000 0.00000 0.00001 0.00001 2.73175 D74 -0.25465 0.00000 0.00000 0.00000 0.00000 -0.25465 D75 -0.13189 0.00000 0.00000 -0.00000 -0.00000 -0.13189 D76 2.99684 0.00000 0.00000 0.00000 0.00000 2.99684 D77 1.18584 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.442303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602468 5.320585 7.275778 2 9 0 -1.119147 7.952090 3.828815 3 9 0 3.884883 9.618820 3.853087 4 8 0 3.103379 5.632185 4.900490 5 1 0 3.261700 5.388476 3.966741 6 7 0 5.284381 7.423969 0.958190 7 7 0 4.383089 6.024191 2.473708 8 7 0 4.961324 7.076797 3.091392 9 7 0 2.044162 7.546154 8.476809 10 7 0 -0.357453 9.391265 15.466272 11 6 0 4.599617 6.279299 1.195775 12 6 0 5.489933 7.900217 2.173456 13 6 0 4.931850 7.178717 4.542060 14 6 0 3.527092 6.935590 5.058854 15 6 0 2.413307 8.014040 4.917155 16 6 0 1.054583 7.524867 4.576895 17 6 0 0.110763 8.382483 4.145544 18 6 0 0.345768 9.813732 4.261830 19 6 0 1.634918 10.188182 4.203274 20 6 0 2.660094 9.353695 4.354616 21 6 0 3.056719 7.588217 6.290875 22 6 0 2.273420 6.928334 7.355948 23 6 0 0.972413 5.537708 8.855426 24 6 0 1.307091 6.770670 9.344711 25 6 0 0.949168 7.317499 10.667125 26 6 0 0.335815 6.520301 11.642502 27 6 0 -0.003931 7.049123 12.877434 28 6 0 0.273112 8.393229 13.154176 29 6 0 0.890668 9.198555 12.191403 30 6 0 1.224803 8.659444 10.958077 31 6 0 -0.076179 8.946296 14.435017 32 1 0 4.250952 5.616858 0.416929 33 1 0 5.997877 8.817131 2.434964 34 1 0 0.823170 6.473149 4.691283 35 1 0 -0.477136 10.450473 4.581044 36 1 0 3.682838 8.380601 6.688901 37 1 0 0.394866 4.755532 9.325768 38 1 0 0.127563 5.474607 11.443610 39 1 0 -0.477726 6.429066 13.629967 40 1 0 1.103495 10.238320 12.413164 41 1 0 1.702900 9.273247 10.204057 42 1 0 5.311370 8.158835 4.820300 43 1 0 5.575021 6.403449 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119918 0.000000 3 F 5.949711 5.274362 0.000000 4 O 2.826981 4.935602 4.195362 0.000000 5 H 3.702349 5.077693 4.277509 0.977930 0.000000 6 N 7.608720 7.037369 3.893121 4.848607 4.157625 7 N 5.593460 5.985626 3.882300 2.771390 1.972510 8 N 5.645820 6.187250 2.863702 2.968451 2.550566 9 N 2.567242 5.636945 5.391012 4.192288 5.145745 10 N 9.353925 11.750821 12.365891 11.736429 12.702748 11 C 6.846056 6.514245 4.327187 4.047518 3.203411 12 C 6.913796 6.813431 2.889799 4.275082 3.806539 13 C 4.691551 6.141774 2.743160 2.421474 2.515026 14 C 3.350697 4.912616 2.963379 1.379665 1.912252 15 C 3.670867 3.696829 2.423448 2.479861 2.918329 16 C 3.527465 2.338214 3.594320 2.807939 3.131744 17 C 4.625880 1.340982 3.982216 4.133985 4.350225 18 C 5.554417 2.408150 3.567969 5.049518 5.307790 19 C 5.756287 3.567239 2.347157 4.837312 5.073416 20 C 5.090947 4.064926 1.349789 3.787363 4.029310 21 C 2.868281 4.861275 3.279027 2.400294 3.206631 22 C 1.743978 4.999825 4.701655 2.897948 3.851568 23 C 1.714468 5.955726 7.082468 4.493491 5.400217 24 C 2.543713 6.140642 6.701859 4.926854 5.886723 25 C 3.989449 7.172385 7.768244 6.382396 7.346025 26 C 4.702340 8.075929 9.103389 7.341858 8.292113 27 C 6.078397 9.161690 10.157020 8.677253 9.634445 28 C 6.764901 9.439032 10.052722 9.151890 10.117764 29 C 6.301483 8.690564 8.869581 8.412639 9.369288 30 C 4.984971 7.537958 7.647046 7.027638 7.982917 31 C 8.198679 10.703632 11.318991 10.583011 11.549213 32 H 7.358400 6.777332 5.287427 4.628118 3.692146 33 H 7.414778 7.303639 2.668056 4.959921 4.646362 34 H 2.935188 2.589153 4.468994 2.439332 2.765485 35 H 6.156468 2.686995 4.499864 6.011491 6.322980 36 H 3.746473 5.605602 3.100944 3.329861 4.066980 37 H 2.445413 6.536566 8.110612 5.261905 6.110525 38 H 4.423787 8.104153 9.429104 7.189765 8.107638 39 H 6.777290 9.939497 11.171136 9.469060 10.413648 40 H 7.129223 9.157402 9.021908 9.036386 9.976016 41 H 4.920208 7.095993 6.724232 6.583805 7.511685 42 H 5.276456 6.509787 2.258744 3.356429 3.550296 43 H 4.720336 6.964693 3.799640 2.590051 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188015 6.619984 6.142708 0.000000 10 N 15.690283 14.234348 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088108 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192424 14.598428 13 C 3.609509 2.431492 1.454543 4.894487 12.337362 14 C 4.487987 2.871649 2.438826 3.775485 11.376922 15 C 4.925916 3.716178 3.271732 3.609200 10.993531 16 C 5.567440 4.213595 4.203583 4.023563 11.138035 17 C 6.151772 5.158425 5.132641 4.816361 11.375225 18 C 6.404287 5.818760 5.492186 5.078632 11.234434 19 C 5.611597 5.280404 4.688494 5.040922 11.465590 20 C 4.706000 4.194297 3.475006 4.543022 11.514160 21 C 5.781608 4.333152 3.758427 2.409429 9.954670 22 C 7.088218 5.394853 5.043144 1.300228 8.874959 23 C 9.193334 7.252290 7.176650 2.307781 7.766706 24 C 9.304803 7.565030 7.249216 1.377644 6.863799 25 C 10.633382 8.977558 8.575959 2.459426 5.388838 26 C 11.809294 10.034607 9.737890 3.740646 4.831591 27 C 13.045119 11.337282 10.973657 4.879264 3.508945 28 C 13.220981 11.686601 11.179085 5.072663 2.596050 29 C 12.191757 10.803111 10.192267 4.226013 3.509944 30 C 10.862979 9.428884 8.851616 2.840326 4.833520 31 C 14.583482 13.095675 12.551865 6.477382 1.157842 32 H 2.150951 2.100885 3.128706 8.576350 16.185372 33 H 2.151938 3.226384 2.129343 7.331517 14.509819 34 H 5.894272 4.218083 4.477540 4.119754 11.225402 35 H 7.448481 6.903233 6.570967 5.474395 10.937295 36 H 6.026701 4.879639 4.034415 2.564796 9.715330 37 H 10.052077 8.029081 8.068969 3.350892 7.730575 38 H 11.846383 9.943374 9.782219 4.094699 5.635359 39 H 13.955846 12.175943 11.877053 5.844898 3.487277 40 H 12.514663 11.283059 10.572299 4.860812 3.489031 41 H 10.086272 8.803300 8.125991 2.466312 5.652423 42 H 3.931495 3.305285 2.069411 4.941668 12.123991 43 H 4.147422 2.789968 2.085687 5.107589 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091865 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620604 1.516421 0.000000 15 C 4.651661 4.123890 2.679836 1.556807 0.000000 16 C 5.054768 5.058630 3.892844 2.587051 1.483643 17 C 5.768391 5.749538 4.984893 3.820855 2.456184 18 C 6.323618 5.872417 5.296601 4.363458 2.818343 19 C 5.754464 4.920984 4.476764 3.858975 2.417107 20 C 4.815801 3.857207 3.150641 2.663619 1.473781 21 C 5.482139 4.792809 2.596567 1.471410 1.575567 22 C 6.616658 6.176466 3.879162 2.616941 2.673207 23 C 8.507457 8.404651 6.080722 4.784811 4.870151 24 C 8.802689 8.378481 6.030823 4.829510 4.730003 25 C 10.203436 9.648861 7.307355 6.184193 5.974197 26 C 11.285929 10.868851 8.483709 7.328105 7.195659 27 C 12.579604 12.061594 9.687992 8.579697 8.374971 28 C 12.891497 12.166942 9.866479 8.845751 8.518963 29 C 11.965877 11.099468 8.883881 7.933788 7.525702 30 C 10.599859 9.794760 7.556456 6.563005 6.190463 31 C 14.291728 13.506360 11.228325 10.243970 9.882122 32 H 1.080276 3.135951 4.463153 4.879600 5.419913 33 H 3.151398 1.080335 2.874138 4.065683 4.433438 34 H 5.149535 5.491325 4.171491 2.767698 2.225735 35 H 7.391357 6.921430 6.321632 5.349443 3.795238 36 H 5.952343 4.887290 2.759254 2.183887 2.210240 37 H 9.278932 9.327610 7.024237 5.724512 5.841904 38 H 11.210036 10.980635 8.580008 7.379456 7.366679 39 H 13.431716 13.001111 10.602619 9.474128 9.315756 40 H 12.398650 11.382407 9.272095 8.418296 7.928000 41 H 9.924910 8.984285 6.846268 5.938470 5.481023 42 H 4.144446 2.665437 1.087237 2.176439 2.903294 43 H 3.897860 3.170909 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416730 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636341 3.729874 4.052060 3.624833 2.650155 22 C 3.092661 4.135012 4.649186 4.579699 3.878129 23 C 4.718197 5.569396 6.306995 6.611228 6.137370 24 C 4.833699 5.573192 6.001670 6.182332 5.779592 25 C 6.094671 6.660940 6.900947 7.105803 6.849900 26 C 7.172767 7.728049 8.082147 8.395423 8.157430 27 C 8.381273 8.833850 9.055053 9.369129 9.222066 28 C 8.656472 9.010100 9.005382 9.230114 9.168011 29 C 7.798003 8.124658 7.972044 8.083531 8.035556 30 C 6.483497 6.908574 6.851628 6.937766 6.793213 31 C 10.024054 10.306604 10.218817 10.447904 10.453117 32 H 5.582346 6.220323 6.902715 6.486682 5.656868 33 H 5.540214 6.145984 6.023039 4.903276 3.887642 34 H 1.082934 2.109718 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161545 3.331127 36 H 3.478588 4.385019 4.368132 3.693192 2.727967 37 H 5.536807 6.330102 7.157601 7.569105 7.140498 38 H 7.225975 7.856067 8.393663 8.769970 8.468463 39 H 9.246993 9.701362 9.994803 10.366135 10.219173 40 H 8.292909 8.531306 8.197479 8.227224 8.255044 41 H 5.928078 6.327238 6.119150 6.070513 5.927786 42 H 4.310614 5.248964 5.263818 4.244440 2.945134 43 H 4.673818 5.869449 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507171 1.401102 27 C 7.282922 5.973921 4.406151 3.778419 2.421960 28 C 7.449926 6.306076 5.207904 4.267767 2.792789 29 C 6.488543 5.517929 4.953506 3.764531 2.421822 30 C 5.127008 4.131789 3.772277 2.485396 1.400516 31 C 8.830995 7.726967 6.621922 5.705962 4.230996 32 H 6.309968 7.333524 9.053359 9.471160 10.902315 33 H 5.002869 6.454085 8.788188 8.598609 9.772760 34 H 2.964930 3.067712 4.270528 4.687972 6.036513 35 H 4.858411 5.260334 6.671341 6.278291 6.992156 36 H 1.085505 2.130842 4.485786 3.910164 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944514 38 H 6.292692 4.840145 2.723315 2.734308 2.161993 39 H 8.227891 6.868872 5.068892 4.654641 3.406431 40 H 6.951298 6.156312 5.896645 4.634809 3.406415 41 H 4.470474 3.733074 4.038151 2.675450 2.146507 42 H 2.751663 4.144005 6.479128 6.199318 7.343161 43 H 3.081663 4.108575 6.086780 6.124491 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244606 13.629706 12.757676 11.381156 33 H 11.050481 12.173444 12.159528 11.018946 9.769880 34 H 6.968442 8.247964 8.695391 7.980238 6.649353 35 H 8.122273 8.979042 8.848373 7.832991 6.838927 36 H 6.261105 7.325506 7.309321 6.224371 4.934121 37 H 2.912928 4.246637 5.282459 5.310192 4.312048 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601359 9.716032 9.741276 8.657758 7.390734 43 H 8.486316 9.700899 9.954390 9.052042 7.739510 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092851 5.545541 6.112513 0.000000 35 H 9.976176 7.940938 7.014218 4.185935 0.000000 36 H 8.628588 6.877402 4.862710 3.975745 5.102236 37 H 6.624863 9.745701 9.765935 4.961058 7.463587 38 H 4.587228 11.773285 11.260051 6.861113 8.498218 39 H 2.673161 14.057185 13.151593 9.032959 9.902258 40 H 2.673733 13.235333 11.204429 8.595495 7.992840 41 H 4.601417 10.754051 8.888964 6.245410 6.144648 42 H 11.049369 5.193824 2.567971 4.796052 6.230221 43 H 11.315236 4.804193 3.524031 4.760387 7.290845 36 37 38 39 40 36 H 0.000000 37 H 5.559222 0.000000 38 H 6.609995 2.252504 0.000000 39 H 8.324493 4.699816 2.461204 0.000000 40 H 6.547619 6.332071 4.958371 4.300149 0.000000 41 H 4.131984 4.784568 4.295095 4.957958 2.484110 42 H 2.488567 7.486903 8.828656 10.682507 8.926480 43 H 3.233024 6.967314 8.513316 10.567565 9.494080 41 42 43 41 H 0.000000 42 H 6.576306 0.000000 43 H 7.116867 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974640162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000062 0.000047 -0.000030 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2719 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3286 3176. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000638 -0.000000292 -0.000000597 2 9 -0.000000083 0.000000389 0.000000530 3 9 -0.000000511 0.000001488 0.000000291 4 8 0.000000436 0.000001239 -0.000000783 5 1 0.000000286 0.000001306 -0.000000658 6 7 -0.000000410 0.000002901 -0.000000234 7 7 0.000000025 0.000001923 -0.000000792 8 7 -0.000000019 0.000002130 -0.000000253 9 7 0.000000210 -0.000000447 0.000000005 10 7 0.000000291 -0.000003309 0.000001063 11 6 -0.000000123 0.000002719 -0.000000701 12 6 -0.000000632 0.000002225 -0.000000803 13 6 -0.000000037 0.000001682 -0.000000660 14 6 -0.000000525 -0.000000485 0.000000062 15 6 0.000000104 0.000001815 0.000000598 16 6 -0.000000024 0.000000422 0.000000033 17 6 -0.000000809 -0.000000289 0.000000360 18 6 -0.000000715 0.000001185 0.000000806 19 6 -0.000000809 0.000000501 0.000001049 20 6 -0.000001319 0.000000598 0.000000630 21 6 0.000000091 0.000000649 -0.000000991 22 6 -0.000000007 -0.000000114 -0.000000088 23 6 0.000000621 -0.000001083 -0.000000600 24 6 0.000000390 -0.000001009 -0.000000118 25 6 0.000000401 -0.000001671 -0.000000125 26 6 0.000000665 -0.000002119 -0.000000065 27 6 0.000000585 -0.000002770 -0.000000024 28 6 0.000000333 -0.000002236 0.000000730 29 6 0.000000216 -0.000002022 0.000000394 30 6 0.000000133 -0.000001301 0.000000566 31 6 0.000000450 -0.000003322 0.000000268 32 1 -0.000000176 0.000002585 -0.000000709 33 1 -0.000000662 0.000002295 0.000000142 34 1 0.000000009 0.000000413 -0.000000222 35 1 -0.000001052 -0.000000099 0.000001076 36 1 -0.000000203 0.000000293 0.000000336 37 1 0.000001001 -0.000001160 -0.000000717 38 1 0.000000972 -0.000001907 -0.000000508 39 1 0.000000930 -0.000002804 -0.000000135 40 1 -0.000000148 -0.000002098 0.000001001 41 1 -0.000000108 -0.000001272 0.000000617 42 1 -0.000000436 0.000001473 -0.000000086 43 1 0.000000021 0.000001577 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000121 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= -1.77D-11 DEPred=-3.44D-11 R= 5.15D-01 Trust test= 5.15D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.52736335D-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: 0.43324 0.56676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 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0.01755 D91 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D92 -3.12486 0.00000 -0.00001 0.00000 -0.00000 -3.12486 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 0.00000 3.12852 D100 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.271364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320583 7.275785 2 9 0 -1.119148 7.952061 3.828797 3 9 0 3.884871 9.618820 3.853080 4 8 0 3.103381 5.632187 4.900493 5 1 0 3.261702 5.388479 3.966744 6 7 0 5.284393 7.423976 0.958194 7 7 0 4.383083 6.024206 2.473708 8 7 0 4.961325 7.076807 3.091395 9 7 0 2.044156 7.546159 8.476810 10 7 0 -0.357438 9.391262 15.466282 11 6 0 4.599618 6.279312 1.195776 12 6 0 5.489945 7.900222 2.173460 13 6 0 4.931846 7.178727 4.542063 14 6 0 3.527089 6.935593 5.058857 15 6 0 2.413299 8.014041 4.917157 16 6 0 1.054579 7.524858 4.576895 17 6 0 0.110757 8.382463 4.145528 18 6 0 0.345753 9.813716 4.261798 19 6 0 1.634901 10.188171 4.203249 20 6 0 2.660082 9.353693 4.354607 21 6 0 3.056713 7.588222 6.290875 22 6 0 2.273417 6.928337 7.355950 23 6 0 0.972422 5.537706 8.855433 24 6 0 1.307091 6.770671 9.344714 25 6 0 0.949168 7.317500 10.667129 26 6 0 0.335779 6.520313 11.642492 27 6 0 -0.003963 7.049133 12.877425 28 6 0 0.273119 8.393229 13.154182 29 6 0 0.890711 9.198544 12.191424 30 6 0 1.224841 8.659434 10.958096 31 6 0 -0.076168 8.946294 14.435025 32 1 0 4.250948 5.616873 0.416931 33 1 0 5.997898 8.817129 2.434970 34 1 0 0.823171 6.473141 4.691295 35 1 0 -0.477159 10.450455 4.580996 36 1 0 3.682832 8.380605 6.688902 37 1 0 0.394885 4.755525 9.325779 38 1 0 0.127493 5.474628 11.443587 39 1 0 -0.477787 6.429085 13.629947 40 1 0 1.103567 10.238300 12.413196 41 1 0 1.702966 9.273229 10.204087 42 1 0 5.311360 8.158848 4.820304 43 1 0 5.575021 6.403464 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702350 5.077678 4.277504 0.977930 0.000000 6 N 7.608727 7.037369 3.893117 4.848612 4.157631 7 N 5.593460 5.985602 3.882284 2.771390 1.972511 8 N 5.645822 6.187243 2.863695 2.968454 2.550570 9 N 2.567242 5.636956 5.391015 4.192289 5.145746 10 N 9.353926 11.750853 12.365898 11.736430 12.702749 11 C 6.846059 6.514228 4.327174 4.047521 3.203414 12 C 6.913803 6.813438 2.889803 4.275088 3.806545 13 C 4.691550 6.141769 2.743157 2.421475 2.515027 14 C 3.350696 4.912613 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479863 2.918330 16 C 3.527468 2.338213 3.594320 2.807937 3.131739 17 C 4.625889 1.340982 3.982216 4.133980 4.350213 18 C 5.554432 2.408150 3.567968 5.049518 5.307780 19 C 5.756296 3.567239 2.347157 4.837311 5.073407 20 C 5.090951 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279027 2.400294 3.206630 22 C 1.743978 4.999831 4.701657 2.897949 3.851569 23 C 1.714468 5.955741 7.082471 4.493491 5.400218 24 C 2.543713 6.140656 6.701862 4.926855 5.886725 25 C 3.989449 7.172404 7.768249 6.382397 7.346026 26 C 4.702340 8.075923 9.103392 7.341861 8.292115 27 C 6.078397 9.161691 10.157024 8.677256 9.634448 28 C 6.764902 9.439060 10.052728 9.151891 10.117765 29 C 6.301484 8.690615 8.869589 8.412638 9.369288 30 C 4.984973 7.538008 7.647054 7.027637 7.982917 31 C 8.198680 10.703663 11.318997 10.583012 11.549214 32 H 7.358402 6.777305 5.287410 4.628119 3.692146 33 H 7.414786 7.303659 2.668075 4.959928 4.646369 34 H 2.935183 2.589151 4.468994 2.439330 2.765483 35 H 6.156490 2.686993 4.499865 6.011494 6.322972 36 H 3.746471 5.605610 3.100948 3.329860 4.066978 37 H 2.445413 6.536585 8.110615 5.261905 6.110526 38 H 4.423785 8.104123 9.429105 7.189771 8.107643 39 H 6.777289 9.939484 11.171138 9.469064 10.413652 40 H 7.129225 9.157471 9.021918 9.036384 9.976015 41 H 4.920209 7.096065 6.724243 6.583802 7.511683 42 H 5.276452 6.509783 2.258741 3.356428 3.550296 43 H 4.720333 6.964688 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619981 6.142709 0.000000 10 N 15.690286 14.234345 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192430 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337358 14 C 4.487992 2.871645 2.438828 3.775485 11.376922 15 C 4.925925 3.716172 3.271735 3.609199 10.993533 16 C 5.567449 4.213584 4.203585 4.023563 11.138043 17 C 6.151772 5.158404 5.132635 4.816372 11.375251 18 C 6.404281 5.818736 5.492178 5.078653 11.234474 19 C 5.611590 5.280381 4.688487 5.040937 11.465618 20 C 4.706000 4.194281 3.475002 4.543028 11.514172 21 C 5.781611 4.333148 3.758426 2.409430 9.954671 22 C 7.088223 5.394851 5.043146 1.300228 8.874959 23 C 9.193340 7.252290 7.176651 2.307781 7.766707 24 C 9.304808 7.565029 7.249217 1.377644 6.863799 25 C 10.633387 8.977556 8.575960 2.459426 5.388838 26 C 11.809301 10.034609 9.737896 3.740648 4.831591 27 C 13.045125 11.337282 10.973661 4.879266 3.508944 28 C 13.220985 11.686599 11.179085 5.072663 2.596050 29 C 12.191759 10.803105 10.192262 4.226011 3.509945 30 C 10.862981 9.428879 8.851611 2.840324 4.833520 31 C 14.583486 13.095672 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331526 14.509824 34 H 5.894288 4.218081 4.477546 4.119745 11.225400 35 H 7.448472 6.903209 6.570960 5.474426 10.937352 36 H 6.026703 4.879633 4.034413 2.564796 9.715329 37 H 10.052084 8.029081 8.068970 3.350892 7.730577 38 H 11.846393 9.943380 9.782230 4.094704 5.635358 39 H 13.955854 12.175945 11.877061 5.844901 3.487277 40 H 12.514664 11.283051 10.572291 4.860810 3.489032 41 H 10.086273 8.803291 8.125981 2.466306 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123983 43 H 4.147421 2.789974 2.085687 5.107587 12.423515 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651661 4.123903 2.679837 1.556810 0.000000 16 C 5.054765 5.058642 3.892842 2.587049 1.483643 17 C 5.768375 5.749545 4.984889 3.820854 2.456185 18 C 6.323596 5.872421 5.296600 4.363461 2.818346 19 C 5.754443 4.920988 4.476762 3.858977 2.417108 20 C 4.815789 3.857215 3.150640 2.663621 1.473781 21 C 5.482138 4.792814 2.596566 1.471410 1.575565 22 C 6.616659 6.176472 3.879162 2.616941 2.673206 23 C 8.507460 8.404657 6.080720 4.784810 4.870153 24 C 8.802690 8.378487 6.030822 4.829510 4.730003 25 C 10.203437 9.648866 7.307353 6.184193 5.974197 26 C 11.285932 10.868860 8.483715 7.328108 7.195654 27 C 12.579606 12.061602 9.687996 8.579699 8.374967 28 C 12.891497 12.166946 9.866476 8.845751 8.518964 29 C 11.965875 11.099468 8.883871 7.933786 7.525708 30 C 10.599858 9.794761 7.556445 6.563002 6.190469 31 C 14.291728 13.506364 11.228321 10.243970 9.882124 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065693 4.433458 34 H 5.149541 5.491342 4.171491 2.767695 2.225735 35 H 7.391333 6.921434 6.321634 5.349449 3.795242 36 H 5.952340 4.887293 2.759250 2.183887 2.210240 37 H 9.278936 9.327616 7.024234 5.724510 5.841907 38 H 11.210042 10.980648 8.580023 7.379461 7.366670 39 H 13.431719 13.001121 10.602628 9.474132 9.315749 40 H 12.398648 11.382404 9.272079 8.418292 7.928010 41 H 9.924907 8.984282 6.846249 5.938465 5.481036 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897863 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650158 22 C 3.092660 4.135019 4.649202 4.579710 3.878133 23 C 4.718201 5.569409 6.307017 6.611242 6.137376 24 C 4.833701 5.573206 6.001694 6.182348 5.779598 25 C 6.094674 6.660957 6.900976 7.105823 6.849908 26 C 7.172757 7.728046 8.082156 8.395429 8.157431 27 C 8.381266 8.833853 9.055067 9.369139 9.222069 28 C 8.656478 9.010123 9.005418 9.230139 9.168021 29 C 7.798021 8.124700 7.972100 8.083571 8.035573 30 C 6.483516 6.908616 6.851684 6.937805 6.793230 31 C 10.024061 10.306629 10.218855 10.447931 10.453127 32 H 5.582337 6.220298 6.902684 6.486654 5.656852 33 H 5.540235 6.146004 6.023058 4.903295 3.887663 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385028 4.368150 3.693208 2.727975 37 H 5.536813 6.330119 7.157626 7.569121 7.140505 38 H 7.225953 7.856045 8.393653 8.769964 8.468458 39 H 9.246979 9.701354 9.994807 10.366138 10.219172 40 H 8.292936 8.531362 8.197552 8.227276 8.255067 41 H 5.928111 6.327300 6.119228 6.070569 5.927813 42 H 4.310611 5.248961 5.263817 4.244438 2.945132 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764532 2.421822 30 C 5.127007 4.131788 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309964 7.333522 9.053360 9.471160 10.902314 33 H 5.002878 6.454094 8.788195 8.598618 9.772768 34 H 2.964925 3.067703 4.270523 4.687965 6.036507 35 H 4.858427 5.260357 6.671372 6.278326 6.992198 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227896 6.868873 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896648 4.634809 3.406415 41 H 4.470470 3.733071 4.038154 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199314 7.343156 43 H 3.081661 4.108574 6.086776 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381154 33 H 11.050493 12.173455 12.159535 11.018948 9.769883 34 H 6.968423 8.247948 8.695387 7.980246 6.649362 35 H 8.122291 8.979067 8.848425 7.833069 6.839003 36 H 6.261110 7.325510 7.309320 6.224365 4.934115 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716035 9.741270 8.657743 7.390718 43 H 8.486326 9.700906 9.954384 9.052024 7.739492 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092848 5.545543 6.112535 0.000000 35 H 9.976232 7.940903 7.014238 4.185935 0.000000 36 H 8.628587 6.877397 4.862717 3.975741 5.102261 37 H 6.624865 9.745703 9.765942 4.961056 7.463622 38 H 4.587227 11.773286 11.260068 6.861082 8.498213 39 H 2.673161 14.057184 13.151606 9.032936 9.902269 40 H 2.673733 13.235331 11.204427 8.595511 7.992939 41 H 4.601417 10.754050 8.888962 6.245431 6.144751 42 H 11.049362 5.193823 2.567973 4.796050 6.230223 43 H 11.315229 4.804198 3.524021 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610005 2.252491 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547609 6.332077 4.958371 4.300149 0.000000 41 H 4.131970 4.784574 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828669 10.682514 8.926458 43 H 3.233019 6.967309 8.513339 10.567579 9.494053 41 42 43 41 H 0.000000 42 H 6.576281 0.000000 43 H 7.116836 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968960658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000032 -0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1222 349. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000569 -0.000000323 -0.000000695 2 9 -0.000000300 0.000000221 0.000000464 3 9 -0.000000722 0.000001465 0.000000483 4 8 0.000000331 0.000001018 -0.000000736 5 1 0.000000296 0.000001221 -0.000000827 6 7 -0.000000546 0.000002766 -0.000000373 7 7 0.000000077 0.000002004 -0.000000776 8 7 -0.000000185 0.000001980 -0.000000338 9 7 0.000000126 -0.000000591 0.000000105 10 7 0.000000321 -0.000003417 0.000000834 11 6 -0.000000225 0.000002474 -0.000000644 12 6 -0.000000564 0.000002365 -0.000000267 13 6 -0.000000158 0.000001490 -0.000000432 14 6 -0.000000085 0.000000757 -0.000000348 15 6 -0.000000109 0.000000828 0.000000188 16 6 -0.000000215 0.000000521 0.000000036 17 6 -0.000000534 0.000000323 0.000000394 18 6 -0.000000743 0.000000521 0.000000936 19 6 -0.000000913 0.000000698 0.000000979 20 6 -0.000000883 0.000000925 0.000000469 21 6 -0.000000036 0.000000450 -0.000000294 22 6 0.000000212 -0.000000128 -0.000000158 23 6 0.000000704 -0.000000859 -0.000000570 24 6 0.000000438 -0.000000976 -0.000000117 25 6 0.000000429 -0.000001550 -0.000000015 26 6 0.000000826 -0.000001979 -0.000000282 27 6 0.000000682 -0.000002713 0.000000020 28 6 0.000000399 -0.000002566 0.000000338 29 6 0.000000152 -0.000001919 0.000000427 30 6 0.000000036 -0.000001673 0.000000389 31 6 0.000000300 -0.000002934 0.000000942 32 1 -0.000000108 0.000002637 -0.000000818 33 1 -0.000000726 0.000002446 0.000000077 34 1 0.000000055 0.000000344 -0.000000243 35 1 -0.000000943 0.000000034 0.000001194 36 1 -0.000000217 0.000000459 0.000000191 37 1 0.000000928 -0.000001218 -0.000000764 38 1 0.000001013 -0.000001997 -0.000000463 39 1 0.000000962 -0.000002865 -0.000000071 40 1 -0.000000220 -0.000002022 0.000000986 41 1 -0.000000174 -0.000001184 0.000000591 42 1 -0.000000368 0.000001466 -0.000000102 43 1 0.000000120 0.000001502 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000072 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= -2.68D-11 DEPred=-4.27D-11 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.29567619D-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: 0.43533 0.56467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45708 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.609957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602471 5.320583 7.275783 2 9 0 -1.119144 7.952079 3.828799 3 9 0 3.884882 9.618818 3.853086 4 8 0 3.103376 5.632186 4.900492 5 1 0 3.261696 5.388478 3.966741 6 7 0 5.284388 7.423973 0.958193 7 7 0 4.383081 6.024200 2.473707 8 7 0 4.961324 7.076800 3.091394 9 7 0 2.044157 7.546157 8.476810 10 7 0 -0.357444 9.391261 15.466279 11 6 0 4.599613 6.279309 1.195775 12 6 0 5.489943 7.900217 2.173460 13 6 0 4.931847 7.178719 4.542063 14 6 0 3.527089 6.935590 5.058856 15 6 0 2.413303 8.014042 4.917158 16 6 0 1.054582 7.524866 4.576895 17 6 0 0.110763 8.382476 4.145531 18 6 0 0.345764 9.813727 4.261806 19 6 0 1.634914 10.188178 4.203257 20 6 0 2.660091 9.353694 4.354612 21 6 0 3.056716 7.588219 6.290876 22 6 0 2.273417 6.928335 7.355949 23 6 0 0.972417 5.537707 8.855431 24 6 0 1.307089 6.770670 9.344713 25 6 0 0.949167 7.317500 10.667128 26 6 0 0.335807 6.520303 11.642501 27 6 0 -0.003937 7.049124 12.877435 28 6 0 0.273115 8.393228 13.154180 29 6 0 0.890678 9.198552 12.191411 30 6 0 1.224811 8.659442 10.958083 31 6 0 -0.076173 8.946293 14.435023 32 1 0 4.250942 5.616871 0.416929 33 1 0 5.997896 8.817124 2.434970 34 1 0 0.823169 6.473149 4.691292 35 1 0 -0.477144 10.450469 4.581007 36 1 0 3.682837 8.380600 6.688903 37 1 0 0.394875 4.755529 9.325775 38 1 0 0.127548 5.474611 11.443606 39 1 0 -0.477737 6.429069 13.629966 40 1 0 1.103512 10.238315 12.413174 41 1 0 1.702913 9.273243 10.204066 42 1 0 5.311366 8.158837 4.820304 43 1 0 5.575019 6.403452 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826981 4.935596 4.195360 0.000000 5 H 3.702349 5.077680 4.277506 0.977930 0.000000 6 N 7.608725 7.037364 3.893118 4.848611 4.157630 7 N 5.593460 5.985605 3.882289 2.771390 1.972511 8 N 5.645821 6.187243 2.863697 2.968453 2.550569 9 N 2.567242 5.636954 5.391013 4.192289 5.145746 10 N 9.353925 11.750846 12.365896 11.736430 12.702748 11 C 6.846058 6.514228 4.327177 4.047520 3.203413 12 C 6.913801 6.813433 2.889801 4.275086 3.806543 13 C 4.691549 6.141769 2.743157 2.421475 2.515027 14 C 3.350696 4.912613 2.963378 1.379665 1.912251 15 C 3.670870 3.696830 2.423448 2.479863 2.918329 16 C 3.527470 2.338214 3.594320 2.807937 3.131739 17 C 4.625890 1.340982 3.982216 4.133981 4.350214 18 C 5.554432 2.408149 3.567968 5.049518 5.307781 19 C 5.756296 3.567239 2.347157 4.837311 5.073408 20 C 5.090951 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279026 2.400294 3.206630 22 C 1.743978 4.999831 4.701656 2.897949 3.851569 23 C 1.714468 5.955741 7.082470 4.493491 5.400218 24 C 2.543713 6.140655 6.701860 4.926855 5.886724 25 C 3.989449 7.172401 7.768247 6.382397 7.346025 26 C 4.702340 8.075940 9.103391 7.341859 8.292113 27 C 6.078396 9.161704 10.157023 8.677253 9.634446 28 C 6.764901 9.439053 10.052725 9.151891 10.117765 29 C 6.301483 8.690590 8.869585 8.412639 9.369289 30 C 4.984972 7.537982 7.647050 7.027639 7.982917 31 C 8.198679 10.703655 11.318995 10.583012 11.549214 32 H 7.358401 6.777307 5.287415 4.628118 3.692146 33 H 7.414784 7.303651 2.668069 4.959926 4.646367 34 H 2.935186 2.589152 4.468995 2.439330 2.765483 35 H 6.156488 2.686993 4.499865 6.011493 6.322973 36 H 3.746472 5.605609 3.100946 3.329860 4.066978 37 H 2.445413 6.536584 8.110614 5.261905 6.110526 38 H 4.423785 8.104158 9.429105 7.189766 8.107639 39 H 6.777289 9.939508 11.171138 9.469061 10.413649 40 H 7.129224 9.157432 9.021913 9.036387 9.976016 41 H 4.920208 7.096020 6.724237 6.583805 7.511685 42 H 5.276453 6.509784 2.258741 3.356428 3.550296 43 H 4.720332 6.964688 3.799637 2.590051 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619982 6.142709 0.000000 10 N 15.690285 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487990 2.871646 2.438828 3.775485 11.376923 15 C 4.925922 3.716173 3.271734 3.609198 10.993532 16 C 5.567445 4.213585 4.203583 4.023562 11.138040 17 C 6.151768 5.158407 5.132635 4.816370 11.375245 18 C 6.404279 5.818740 5.492179 5.078649 11.234465 19 C 5.611589 5.280385 4.688487 5.040934 11.465611 20 C 4.705998 4.194285 3.475002 4.543026 11.514169 21 C 5.781609 4.333149 3.758426 2.409430 9.954671 22 C 7.088221 5.394852 5.043146 1.300228 8.874959 23 C 9.193338 7.252290 7.176651 2.307781 7.766706 24 C 9.304807 7.565029 7.249217 1.377644 6.863799 25 C 10.633385 8.977557 8.575960 2.459426 5.388838 26 C 11.809298 10.034607 9.737892 3.740646 4.831591 27 C 13.045122 11.337281 10.973658 4.879265 3.508945 28 C 13.220984 11.686600 11.179086 5.072663 2.596050 29 C 12.191759 10.803108 10.192266 4.226012 3.509945 30 C 10.862981 9.428882 8.851615 2.840325 4.833520 31 C 14.583485 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331524 14.509824 34 H 5.894282 4.218081 4.477544 4.119746 11.225399 35 H 7.448470 6.903213 6.570961 5.474420 10.937340 36 H 6.026702 4.879635 4.034414 2.564796 9.715330 37 H 10.052082 8.029081 8.068969 3.350892 7.730575 38 H 11.846388 9.943375 9.782222 4.094700 5.635358 39 H 13.955850 12.175943 11.877055 5.844899 3.487277 40 H 12.514665 11.283056 10.572298 4.860812 3.489032 41 H 10.086274 8.803296 8.125990 2.466310 5.652423 42 H 3.931495 3.305284 2.069411 4.941667 12.123987 43 H 4.147422 2.789972 2.085687 5.107589 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620609 1.516421 0.000000 15 C 4.651660 4.123899 2.679837 1.556809 0.000000 16 C 5.054763 5.058637 3.892842 2.587049 1.483643 17 C 5.768375 5.749540 4.984890 3.820854 2.456185 18 C 6.323598 5.872417 5.296600 4.363460 2.818345 19 C 5.754446 4.920984 4.476762 3.858977 2.417107 20 C 4.815791 3.857211 3.150640 2.663620 1.473781 21 C 5.482138 4.792812 2.596567 1.471410 1.575566 22 C 6.616658 6.176470 3.879162 2.616941 2.673206 23 C 8.507459 8.404655 6.080720 4.784810 4.870153 24 C 8.802689 8.378485 6.030823 4.829510 4.730003 25 C 10.203436 9.648865 7.307354 6.184193 5.974196 26 C 11.285930 10.868855 8.483709 7.328105 7.195658 27 C 12.579605 12.061598 9.687992 8.579697 8.374970 28 C 12.891497 12.166945 9.866478 8.845751 8.518963 29 C 11.965876 11.099470 8.883879 7.933788 7.525703 30 C 10.599858 9.794763 7.556453 6.563005 6.190464 31 C 14.291727 13.506363 11.228324 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065690 4.433452 34 H 5.149538 5.491336 4.171491 2.767696 2.225735 35 H 7.391335 6.921430 6.321634 5.349448 3.795242 36 H 5.952340 4.887292 2.759252 2.183887 2.210240 37 H 9.278935 9.327614 7.024235 5.724511 5.841907 38 H 11.210038 10.980640 8.580011 7.379456 7.366677 39 H 13.431717 13.001115 10.602621 9.474129 9.315755 40 H 12.398649 11.382409 9.272092 8.418296 7.928002 41 H 9.924909 8.984288 6.846264 5.938469 5.481026 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170906 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052070 3.624839 2.650157 22 C 3.092661 4.135019 4.649199 4.579708 3.878132 23 C 4.718201 5.569409 6.307015 6.611241 6.137376 24 C 4.833701 5.573204 6.001690 6.182346 5.779597 25 C 6.094674 6.660954 6.900970 7.105819 6.849905 26 C 7.172767 7.728059 8.082166 8.395436 8.157434 27 C 8.381274 8.833862 9.055075 9.369144 9.222071 28 C 8.656475 9.010118 9.005410 9.230134 9.168018 29 C 7.798009 8.124680 7.972076 8.083554 8.035565 30 C 6.483503 6.908594 6.851659 6.937788 6.793221 31 C 10.024059 10.306623 10.218847 10.447925 10.453124 32 H 5.582337 6.220300 6.902687 6.486658 5.656854 33 H 5.540228 6.145997 6.023051 4.903288 3.887656 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385026 4.368147 3.693205 2.727973 37 H 5.536814 6.330118 7.157623 7.569119 7.140504 38 H 7.225971 7.856071 8.393676 8.769979 8.468465 39 H 9.246992 9.701372 9.994823 10.366148 10.219178 40 H 8.292917 8.531331 8.197516 8.227250 8.255054 41 H 5.928087 6.327262 6.119185 6.070538 5.927797 42 H 4.310612 5.248962 5.263818 4.244439 2.945133 43 H 4.673816 5.869446 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721796 3.023000 2.507170 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207904 4.267767 2.792789 29 C 6.488544 5.517929 4.953507 3.764531 2.421822 30 C 5.127009 4.131789 3.772278 2.485396 1.400516 31 C 8.830996 7.726967 6.621922 5.705962 4.230996 32 H 6.309964 7.333522 9.053360 9.471159 10.902313 33 H 5.002875 6.454092 8.788193 8.598615 9.772766 34 H 2.964926 3.067705 4.270525 4.687967 6.036507 35 H 4.858425 5.260353 6.671369 6.278320 6.992191 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292694 4.840146 2.723313 2.734308 2.161993 39 H 8.227893 6.868872 5.068891 4.654642 3.406431 40 H 6.951298 6.156311 5.896646 4.634809 3.406415 41 H 4.470474 3.733073 4.038152 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199316 7.343158 43 H 3.081661 4.108575 6.086777 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244605 13.629704 12.757674 11.381153 33 H 11.050487 12.173450 12.159534 11.018951 9.769886 34 H 6.968433 8.247957 8.695386 7.980236 6.649351 35 H 8.122303 8.979075 8.848414 7.833038 6.838972 36 H 6.261106 7.325507 7.309321 6.224370 4.934121 37 H 2.912926 4.246636 5.282458 5.310193 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601358 9.716031 9.741273 8.657754 7.390729 43 H 8.486317 9.700899 9.954387 9.052037 7.739505 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092847 5.545541 6.112529 0.000000 35 H 9.976220 7.940907 7.014230 4.185935 0.000000 36 H 8.628589 6.877398 4.862715 3.975742 5.102257 37 H 6.624863 9.745702 9.765940 4.961058 7.463618 38 H 4.587227 11.773285 11.260058 6.861102 8.498240 39 H 2.673161 14.057184 13.151599 9.032951 9.902289 40 H 2.673733 13.235330 11.204434 8.595495 7.992893 41 H 4.601418 10.754049 8.888969 6.245411 6.144698 42 H 11.049366 5.193823 2.567973 4.796050 6.230223 43 H 11.315233 4.804197 3.524024 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609997 2.252499 0.000000 39 H 8.324494 4.699814 2.461205 0.000000 40 H 6.547618 6.332073 4.958371 4.300149 0.000000 41 H 4.131983 4.784569 4.295095 4.957958 2.484111 42 H 2.488563 7.486899 8.828656 10.682507 8.926474 43 H 3.233020 6.967310 8.513320 10.567566 9.494074 41 42 43 41 H 0.000000 42 H 6.576300 0.000000 43 H 7.116860 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970620533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3151 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2655 2477. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000580 -0.000000301 -0.000000609 2 9 -0.000000315 0.000000241 0.000000456 3 9 -0.000000656 0.000001493 0.000000421 4 8 0.000000390 0.000001019 -0.000000868 5 1 0.000000280 0.000001293 -0.000000658 6 7 -0.000000457 0.000002801 -0.000000192 7 7 -0.000000065 0.000001901 -0.000000854 8 7 -0.000000070 0.000002156 -0.000000322 9 7 0.000000197 -0.000000526 -0.000000104 10 7 0.000000333 -0.000003414 0.000000861 11 6 -0.000000232 0.000002498 -0.000000672 12 6 -0.000000537 0.000002337 -0.000000484 13 6 -0.000000104 0.000001559 -0.000000477 14 6 -0.000000293 0.000000290 -0.000000264 15 6 -0.000000076 0.000001165 0.000000329 16 6 -0.000000184 0.000000477 0.000000069 17 6 -0.000000543 0.000000038 0.000000431 18 6 -0.000000704 0.000000736 0.000000867 19 6 -0.000000808 0.000000715 0.000000948 20 6 -0.000001058 0.000000785 0.000000534 21 6 -0.000000070 0.000000553 -0.000000384 22 6 0.000000230 -0.000000079 -0.000000109 23 6 0.000000698 -0.000001008 -0.000000674 24 6 0.000000434 -0.000001021 -0.000000158 25 6 0.000000410 -0.000001541 0.000000026 26 6 0.000000700 -0.000002036 -0.000000182 27 6 0.000000659 -0.000002438 0.000000083 28 6 0.000000382 -0.000002485 0.000000479 29 6 0.000000098 -0.000002062 0.000000672 30 6 0.000000096 -0.000001542 0.000000478 31 6 0.000000387 -0.000003110 0.000000544 32 1 -0.000000126 0.000002625 -0.000000798 33 1 -0.000000720 0.000002386 0.000000110 34 1 0.000000059 0.000000410 -0.000000245 35 1 -0.000001008 0.000000031 0.000001163 36 1 -0.000000236 0.000000416 0.000000206 37 1 0.000000937 -0.000001204 -0.000000734 38 1 0.000000957 -0.000001986 -0.000000513 39 1 0.000000916 -0.000002834 -0.000000145 40 1 -0.000000152 -0.000002103 0.000000981 41 1 -0.000000092 -0.000001213 0.000000571 42 1 -0.000000375 0.000001507 -0.000000087 43 1 0.000000139 0.000001472 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 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= -4.18D-11 DEPred=-3.61D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.32838783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71814 0.28186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.786554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602473 5.320582 7.275784 2 9 0 -1.119145 7.952074 3.828800 3 9 0 3.884879 9.618818 3.853084 4 8 0 3.103377 5.632185 4.900491 5 1 0 3.261696 5.388479 3.966741 6 7 0 5.284391 7.423975 0.958193 7 7 0 4.383080 6.024204 2.473706 8 7 0 4.961325 7.076802 3.091394 9 7 0 2.044157 7.546156 8.476810 10 7 0 -0.357443 9.391263 15.466279 11 6 0 4.599615 6.279312 1.195774 12 6 0 5.489945 7.900218 2.173461 13 6 0 4.931847 7.178720 4.542062 14 6 0 3.527088 6.935590 5.058856 15 6 0 2.413302 8.014042 4.917158 16 6 0 1.054581 7.524864 4.576896 17 6 0 0.110761 8.382473 4.145532 18 6 0 0.345761 9.813724 4.261805 19 6 0 1.634911 10.188176 4.203256 20 6 0 2.660089 9.353693 4.354611 21 6 0 3.056715 7.588218 6.290876 22 6 0 2.273417 6.928335 7.355949 23 6 0 0.972418 5.537706 8.855432 24 6 0 1.307090 6.770670 9.344714 25 6 0 0.949167 7.317500 10.667128 26 6 0 0.335801 6.520306 11.642499 27 6 0 -0.003943 7.049127 12.877433 28 6 0 0.273116 8.393229 13.154180 29 6 0 0.890686 9.198551 12.191413 30 6 0 1.224818 8.659440 10.958086 31 6 0 -0.076172 8.946295 14.435023 32 1 0 4.250943 5.616876 0.416927 33 1 0 5.997900 8.817124 2.434972 34 1 0 0.823169 6.473147 4.691294 35 1 0 -0.477148 10.450465 4.581004 36 1 0 3.682837 8.380599 6.688903 37 1 0 0.394877 4.755528 9.325777 38 1 0 0.127535 5.474615 11.443602 39 1 0 -0.477749 6.429074 13.629962 40 1 0 1.103525 10.238312 12.413178 41 1 0 1.702926 9.273239 10.204070 42 1 0 5.311363 8.158839 4.820304 43 1 0 5.575019 6.403454 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826982 4.935596 4.195360 0.000000 5 H 3.702351 5.077679 4.277505 0.977930 0.000000 6 N 7.608728 7.037369 3.893117 4.848612 4.157631 7 N 5.593462 5.985604 3.882285 2.771390 1.972511 8 N 5.645823 6.187244 2.863695 2.968454 2.550570 9 N 2.567242 5.636954 5.391014 4.192290 5.145746 10 N 9.353926 11.750845 12.365896 11.736431 12.702749 11 C 6.846060 6.514229 4.327174 4.047521 3.203415 12 C 6.913803 6.813437 2.889802 4.275088 3.806545 13 C 4.691550 6.141769 2.743157 2.421475 2.515027 14 C 3.350696 4.912613 2.963379 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479863 2.918330 16 C 3.527469 2.338213 3.594320 2.807937 3.131739 17 C 4.625890 1.340982 3.982216 4.133980 4.350214 18 C 5.554433 2.408149 3.567968 5.049518 5.307781 19 C 5.756296 3.567239 2.347157 4.837311 5.073407 20 C 5.090952 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279027 2.400294 3.206630 22 C 1.743978 4.999830 4.701657 2.897950 3.851569 23 C 1.714468 5.955740 7.082471 4.493492 5.400219 24 C 2.543713 6.140654 6.701861 4.926856 5.886725 25 C 3.989449 7.172400 7.768247 6.382398 7.346026 26 C 4.702340 8.075935 9.103391 7.341860 8.292115 27 C 6.078396 9.161699 10.157023 8.677255 9.634448 28 C 6.764901 9.439053 10.052726 9.151892 10.117766 29 C 6.301483 8.690594 8.869586 8.412640 9.369289 30 C 4.984972 7.537987 7.647051 7.027639 7.982917 31 C 8.198680 10.703655 11.318995 10.583013 11.549215 32 H 7.358403 6.777306 5.287411 4.628119 3.692147 33 H 7.414786 7.303657 2.668073 4.959928 4.646369 34 H 2.935185 2.589151 4.468995 2.439330 2.765484 35 H 6.156489 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605609 3.100948 3.329860 4.066978 37 H 2.445413 6.536584 8.110615 5.261906 6.110527 38 H 4.423786 8.104149 9.429105 7.189769 8.107641 39 H 6.777289 9.939501 11.171138 9.469063 10.413651 40 H 7.129224 9.157439 9.021914 9.036387 9.976016 41 H 4.920208 7.096029 6.724238 6.583805 7.511685 42 H 5.276452 6.509783 2.258741 3.356428 3.550296 43 H 4.720333 6.964688 3.799637 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619982 6.142709 0.000000 10 N 15.690286 14.234346 13.666887 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192429 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487991 2.871645 2.438828 3.775485 11.376923 15 C 4.925924 3.716173 3.271735 3.609198 10.993531 16 C 5.567448 4.213585 4.203585 4.023561 11.138039 17 C 6.151771 5.158405 5.132636 4.816370 11.375245 18 C 6.404281 5.818737 5.492179 5.078650 11.234466 19 C 5.611590 5.280383 4.688487 5.040934 11.465611 20 C 4.705999 4.194282 3.475002 4.543026 11.514168 21 C 5.781610 4.333148 3.758426 2.409430 9.954671 22 C 7.088223 5.394852 5.043146 1.300228 8.874959 23 C 9.193340 7.252291 7.176652 2.307781 7.766706 24 C 9.304808 7.565030 7.249218 1.377644 6.863799 25 C 10.633387 8.977557 8.575960 2.459426 5.388838 26 C 11.809300 10.034608 9.737893 3.740647 4.831591 27 C 13.045124 11.337282 10.973659 4.879265 3.508945 28 C 13.220984 11.686600 11.179085 5.072663 2.596050 29 C 12.191759 10.803107 10.192265 4.226012 3.509945 30 C 10.862981 9.428881 8.851614 2.840325 4.833520 31 C 14.583485 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226384 2.129343 7.331525 14.509824 34 H 5.894287 4.218082 4.477546 4.119745 11.225398 35 H 7.448472 6.903210 6.570961 5.474422 10.937342 36 H 6.026702 4.879634 4.034413 2.564796 9.715330 37 H 10.052085 8.029083 8.068971 3.350892 7.730576 38 H 11.846391 9.943377 9.782225 4.094701 5.635358 39 H 13.955852 12.175944 11.877057 5.844900 3.487277 40 H 12.514664 11.283054 10.572296 4.860811 3.489032 41 H 10.086273 8.803294 8.125987 2.466309 5.652424 42 H 3.931495 3.305284 2.069411 4.941665 12.123985 43 H 4.147421 2.789974 2.085687 5.107588 12.423518 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620611 1.516421 0.000000 15 C 4.651660 4.123902 2.679837 1.556810 0.000000 16 C 5.054765 5.058641 3.892842 2.587049 1.483643 17 C 5.768376 5.749544 4.984889 3.820854 2.456185 18 C 6.323597 5.872420 5.296600 4.363461 2.818346 19 C 5.754444 4.920987 4.476762 3.858977 2.417107 20 C 4.815790 3.857214 3.150640 2.663621 1.473781 21 C 5.482138 4.792813 2.596566 1.471410 1.575565 22 C 6.616659 6.176472 3.879162 2.616941 2.673206 23 C 8.507461 8.404657 6.080720 4.784810 4.870153 24 C 8.802691 8.378486 6.030823 4.829510 4.730003 25 C 10.203437 9.648866 7.307354 6.184193 5.974196 26 C 11.285932 10.868857 8.483711 7.328106 7.195657 27 C 12.579606 12.061599 9.687993 8.579698 8.374969 28 C 12.891497 12.166946 9.866477 8.845752 8.518962 29 C 11.965875 11.099470 8.883876 7.933787 7.525703 30 C 10.599858 9.794762 7.556451 6.563004 6.190464 31 C 14.291728 13.506363 11.228323 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065692 4.433456 34 H 5.149541 5.491341 4.171491 2.767695 2.225735 35 H 7.391334 6.921433 6.321634 5.349449 3.795242 36 H 5.952340 4.887293 2.759251 2.183887 2.210240 37 H 9.278937 9.327616 7.024235 5.724511 5.841907 38 H 11.210041 10.980643 8.580014 7.379458 7.366675 39 H 13.431719 13.001118 10.602623 9.474130 9.315753 40 H 12.398648 11.382407 9.272088 8.418295 7.928002 41 H 9.924908 8.984286 6.846260 5.938468 5.481027 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897863 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650158 22 C 3.092660 4.135019 4.649200 4.579709 3.878133 23 C 4.718201 5.569409 6.307016 6.611241 6.137376 24 C 4.833700 5.573204 6.001691 6.182346 5.779597 25 C 6.094673 6.660954 6.900971 7.105819 6.849905 26 C 7.172763 7.728055 8.082163 8.395433 8.157433 27 C 8.381271 8.833859 9.055072 9.369141 9.222070 28 C 8.656474 9.010118 9.005411 9.230134 9.168018 29 C 7.798010 8.124683 7.972081 8.083556 8.035566 30 C 6.483504 6.908598 6.851664 6.937790 6.793222 31 C 10.024058 10.306623 10.218847 10.447925 10.453124 32 H 5.582337 6.220299 6.902685 6.486655 5.656852 33 H 5.540233 6.146002 6.023056 4.903294 3.887661 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385027 4.368149 3.693207 2.727975 37 H 5.536813 6.330118 7.157624 7.569119 7.140504 38 H 7.225966 7.856065 8.393671 8.769975 8.468464 39 H 9.246988 9.701367 9.994818 10.366145 10.219176 40 H 8.292920 8.531336 8.197522 8.227254 8.255056 41 H 5.928090 6.327270 6.119194 6.070544 5.927799 42 H 4.310611 5.248961 5.263817 4.244439 2.945132 43 H 4.673816 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282924 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488543 5.517929 4.953507 3.764531 2.421822 30 C 5.127008 4.131788 3.772278 2.485396 1.400516 31 C 8.830996 7.726967 6.621922 5.705963 4.230996 32 H 6.309964 7.333523 9.053362 9.471160 10.902314 33 H 5.002877 6.454093 8.788195 8.598617 9.772767 34 H 2.964925 3.067704 4.270524 4.687965 6.036506 35 H 4.858427 5.260355 6.671370 6.278322 6.992192 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292695 4.840147 2.723313 2.734308 2.161993 39 H 8.227894 6.868872 5.068891 4.654642 3.406431 40 H 6.951298 6.156311 5.896647 4.634809 3.406415 41 H 4.470473 3.733073 4.038152 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199314 7.343157 43 H 3.081661 4.108575 6.086777 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050489 12.173451 12.159534 11.018950 9.769885 34 H 6.968430 8.247953 8.695385 7.980236 6.649352 35 H 8.122300 8.979073 8.848416 7.833044 6.838979 36 H 6.261107 7.325507 7.309320 6.224369 4.934119 37 H 2.912926 4.246636 5.282459 5.310194 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601358 9.716031 9.741271 8.657750 7.390725 43 H 8.486320 9.700901 9.954387 9.052034 7.739502 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092846 5.545543 6.112534 0.000000 35 H 9.976222 7.940905 7.014236 4.185935 0.000000 36 H 8.628588 6.877397 4.862716 3.975741 5.102260 37 H 6.624864 9.745705 9.765942 4.961057 7.463619 38 H 4.587227 11.773287 11.260061 6.861096 8.498234 39 H 2.673161 14.057186 13.151601 9.032946 9.902284 40 H 2.673733 13.235330 11.204432 8.595497 7.992902 41 H 4.601418 10.754048 8.888967 6.245414 6.144709 42 H 11.049364 5.193823 2.567973 4.796050 6.230223 43 H 11.315233 4.804198 3.524022 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609998 2.252497 0.000000 39 H 8.324495 4.699813 2.461205 0.000000 40 H 6.547616 6.332074 4.958371 4.300149 0.000000 41 H 4.131979 4.784570 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828658 10.682508 8.926469 43 H 3.233019 6.967310 8.513325 10.567570 9.494069 41 42 43 41 H 0.000000 42 H 6.576294 0.000000 43 H 7.116854 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969611779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3409. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2079 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3409. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3332 3252. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000608 -0.000000261 -0.000000649 2 9 -0.000000385 0.000000204 0.000000420 3 9 -0.000000700 0.000001453 0.000000451 4 8 0.000000356 0.000000935 -0.000000826 5 1 0.000000269 0.000001286 -0.000000689 6 7 -0.000000537 0.000002787 -0.000000172 7 7 -0.000000041 0.000001811 -0.000000796 8 7 -0.000000114 0.000002169 -0.000000344 9 7 0.000000223 -0.000000534 -0.000000115 10 7 0.000000345 -0.000003443 0.000000825 11 6 -0.000000181 0.000002538 -0.000000711 12 6 -0.000000520 0.000002354 -0.000000473 13 6 -0.000000098 0.000001535 -0.000000404 14 6 -0.000000203 0.000000523 -0.000000310 15 6 -0.000000190 0.000000985 0.000000215 16 6 -0.000000165 0.000000458 0.000000081 17 6 -0.000000496 0.000000179 0.000000464 18 6 -0.000000732 0.000000598 0.000000879 19 6 -0.000000827 0.000000728 0.000000895 20 6 -0.000000924 0.000000903 0.000000581 21 6 -0.000000080 0.000000496 -0.000000208 22 6 0.000000193 -0.000000071 -0.000000143 23 6 0.000000687 -0.000001012 -0.000000647 24 6 0.000000441 -0.000001019 -0.000000201 25 6 0.000000407 -0.000001528 0.000000059 26 6 0.000000728 -0.000002062 -0.000000153 27 6 0.000000712 -0.000002474 0.000000081 28 6 0.000000388 -0.000002534 0.000000420 29 6 0.000000050 -0.000002029 0.000000645 30 6 0.000000077 -0.000001515 0.000000437 31 6 0.000000353 -0.000003026 0.000000663 32 1 -0.000000119 0.000002637 -0.000000806 33 1 -0.000000747 0.000002395 0.000000087 34 1 0.000000071 0.000000417 -0.000000254 35 1 -0.000000985 0.000000067 0.000001188 36 1 -0.000000222 0.000000435 0.000000150 37 1 0.000000939 -0.000001219 -0.000000740 38 1 0.000000996 -0.000002003 -0.000000499 39 1 0.000000952 -0.000002862 -0.000000126 40 1 -0.000000183 -0.000002078 0.000000960 41 1 -0.000000132 -0.000001198 0.000000563 42 1 -0.000000349 0.000001507 -0.000000100 43 1 0.000000133 0.000001466 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000052 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= 3.77D-11 DEPred=-4.79D-12 R=-7.89D+00 Trust test=-7.89D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.58210955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 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2.58527 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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=-2.265302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602459 5.320586 7.275777 2 9 0 -1.119138 7.952117 3.828801 3 9 0 3.884904 9.618816 3.853101 4 8 0 3.103366 5.632185 4.900489 5 1 0 3.261686 5.388476 3.966739 6 7 0 5.284376 7.423966 0.958193 7 7 0 4.383081 6.024186 2.473707 8 7 0 4.961322 7.076787 3.091394 9 7 0 2.044158 7.546155 8.476809 10 7 0 -0.357452 9.391258 15.466276 11 6 0 4.599608 6.279299 1.195774 12 6 0 5.489934 7.900209 2.173460 13 6 0 4.931849 7.178702 4.542063 14 6 0 3.527088 6.935586 5.058856 15 6 0 2.413311 8.014045 4.917157 16 6 0 1.054585 7.524881 4.576892 17 6 0 0.110773 8.382502 4.145535 18 6 0 0.345787 9.813750 4.261819 19 6 0 1.634940 10.188191 4.203270 20 6 0 2.660110 9.353699 4.354621 21 6 0 3.056719 7.588215 6.290877 22 6 0 2.273415 6.928334 7.355947 23 6 0 0.972405 5.537710 8.855426 24 6 0 1.307086 6.770670 9.344710 25 6 0 0.949164 7.317499 10.667125 26 6 0 0.335862 6.520285 11.642521 27 6 0 -0.003884 7.049105 12.877454 28 6 0 0.273110 8.393226 13.154177 29 6 0 0.890618 9.198567 12.191387 30 6 0 1.224752 8.659458 10.958060 31 6 0 -0.076180 8.946291 14.435020 32 1 0 4.250938 5.616862 0.416927 33 1 0 5.997883 8.817118 2.434970 34 1 0 0.823164 6.473165 4.691283 35 1 0 -0.477115 10.450497 4.581026 36 1 0 3.682844 8.380592 6.688905 37 1 0 0.394853 4.755537 9.325766 38 1 0 0.127652 5.474580 11.443643 39 1 0 -0.477640 6.429037 13.630002 40 1 0 1.103406 10.238342 12.413133 41 1 0 1.702813 9.273272 10.204026 42 1 0 5.311377 8.158816 4.820306 43 1 0 5.575013 6.403428 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949710 5.274364 0.000000 4 O 2.826979 4.935599 4.195362 0.000000 5 H 3.702347 5.077686 4.277510 0.977930 0.000000 6 N 7.608718 7.037352 3.893120 4.848607 4.157625 7 N 5.593460 5.985617 3.882303 2.771391 1.972511 8 N 5.645819 6.187242 2.863701 2.968452 2.550566 9 N 2.567242 5.636952 5.391007 4.192287 5.145744 10 N 9.353924 11.750835 12.365890 11.736429 12.702747 11 C 6.846055 6.514231 4.327189 4.047519 3.203412 12 C 6.913794 6.813418 2.889797 4.275082 3.806539 13 C 4.691548 6.141771 2.743158 2.421474 2.515025 14 C 3.350695 4.912615 2.963377 1.379665 1.912252 15 C 3.670870 3.696829 2.423447 2.479861 2.918329 16 C 3.527472 2.338214 3.594321 2.807938 3.131742 17 C 4.625891 1.340982 3.982218 4.133982 4.350219 18 C 5.554429 2.408150 3.567969 5.049517 5.307785 19 C 5.756295 3.567240 2.347157 4.837312 5.073413 20 C 5.090950 4.064927 1.349789 3.787363 4.029310 21 C 2.868281 4.861278 3.279023 2.400294 3.206630 22 C 1.743978 4.999831 4.701652 2.897947 3.851568 23 C 1.714468 5.955742 7.082467 4.493489 5.400216 24 C 2.543713 6.140654 6.701855 4.926853 5.886722 25 C 3.989448 7.172398 7.768241 6.382395 7.346023 26 C 4.702340 8.075976 9.103388 7.341852 8.292108 27 C 6.078396 9.161733 10.157019 8.677248 9.634442 28 C 6.764900 9.439046 10.052719 9.151889 10.117763 29 C 6.301482 8.690547 8.869576 8.412641 9.369290 30 C 4.984970 7.537936 7.647040 7.027641 7.982918 31 C 8.198678 10.703646 11.318989 10.583010 11.549212 32 H 7.358399 6.777316 5.287429 4.628119 3.692146 33 H 7.414775 7.303627 2.668050 4.959921 4.646362 34 H 2.935191 2.589152 4.468995 2.439330 2.765484 35 H 6.156484 2.686995 4.499864 6.011492 6.322977 36 H 3.746472 5.605605 3.100937 3.329860 4.066979 37 H 2.445413 6.536583 8.110611 5.261903 6.110524 38 H 4.423786 8.104228 9.429103 7.189755 8.107631 39 H 6.777289 9.939559 11.171136 9.469054 10.413644 40 H 7.129222 9.157363 9.021902 9.036391 9.976019 41 H 4.920207 7.095939 6.724223 6.583811 7.511689 42 H 5.276454 6.509787 2.258741 3.356429 3.550296 43 H 4.720331 6.964689 3.799638 2.590050 2.717220 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188012 6.619985 6.142708 0.000000 10 N 15.690282 14.234349 13.666889 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819765 15.424136 12 C 1.321338 2.198802 1.341661 7.192422 14.598428 13 C 3.609509 2.431491 1.454543 4.894488 12.337364 14 C 4.487986 2.871649 2.438826 3.775485 11.376923 15 C 4.925912 3.716179 3.271732 3.609199 10.993532 16 C 5.567432 4.213592 4.203581 4.023563 11.138038 17 C 6.151757 5.158418 5.132634 4.816367 11.375237 18 C 6.404270 5.818753 5.492179 5.078641 11.234452 19 C 5.611582 5.280399 4.688489 5.040929 11.465603 20 C 4.705992 4.194296 3.475003 4.543023 11.514165 21 C 5.781605 4.333153 3.758426 2.409429 9.954671 22 C 7.088216 5.394854 5.043144 1.300228 8.874959 23 C 9.193332 7.252290 7.176649 2.307781 7.766704 24 C 9.304801 7.565030 7.249215 1.377644 6.863799 25 C 10.633380 8.977558 8.575959 2.459426 5.388838 26 C 11.809289 10.034603 9.737883 3.740643 4.831591 27 C 13.045114 11.337278 10.973651 4.879263 3.508944 28 C 13.220979 11.686602 11.179086 5.072663 2.596051 29 C 12.191758 10.803115 10.192275 4.226015 3.509944 30 C 10.862980 9.428889 8.851624 2.840330 4.833520 31 C 14.583481 13.095676 12.551866 6.477383 1.157842 32 H 2.150951 2.100885 3.128706 8.576348 16.185371 33 H 2.151938 3.226384 2.129343 7.331515 14.509819 34 H 5.894268 4.218084 4.477539 4.119750 11.225400 35 H 7.448462 6.903226 6.570961 5.474409 10.937321 36 H 6.026699 4.879639 4.034415 2.564797 9.715333 37 H 10.052076 8.029081 8.068968 3.350892 7.730572 38 H 11.846374 9.943365 9.782204 4.094694 5.635359 39 H 13.955840 12.175937 11.877043 5.844896 3.487277 40 H 12.514667 11.283066 10.572312 4.860816 3.489031 41 H 10.086276 8.803308 8.126006 2.466318 5.652423 42 H 3.931495 3.305285 2.069412 4.941669 12.123994 43 H 4.147423 2.789966 2.085687 5.107591 12.423525 11 12 13 14 15 11 C 0.000000 12 C 2.091865 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620603 1.516421 0.000000 15 C 4.651659 4.123887 2.679837 1.556808 0.000000 16 C 5.054762 5.058624 3.892843 2.587050 1.483643 17 C 5.768379 5.749526 4.984891 3.820854 2.456184 18 C 6.323604 5.872404 5.296600 4.363459 2.818344 19 C 5.754453 4.920973 4.476764 3.858976 2.417108 20 C 4.815797 3.857201 3.150641 2.663619 1.473781 21 C 5.482138 4.792807 2.596568 1.471410 1.575567 22 C 6.616657 6.176464 3.879163 2.616941 2.673207 23 C 8.507456 8.404649 6.080720 4.784810 4.870154 24 C 8.802688 8.378479 6.030823 4.829509 4.730004 25 C 10.203435 9.648859 7.307355 6.184192 5.974197 26 C 11.285926 10.868844 8.483697 7.328100 7.195667 27 C 12.579602 12.061588 9.687982 8.579693 8.374978 28 C 12.891496 12.166942 9.866480 8.845751 8.518963 29 C 11.965878 11.099473 8.883893 7.933792 7.525696 30 C 10.599860 9.794765 7.556469 6.563009 6.190455 31 C 14.291728 13.506360 11.228327 10.243971 9.882123 32 H 1.080276 3.135951 4.463152 4.879600 5.419911 33 H 3.151397 1.080335 2.874139 4.065681 4.433434 34 H 5.149533 5.491322 4.171491 2.767697 2.225734 35 H 7.391342 6.921417 6.321633 5.349445 3.795240 36 H 5.952342 4.887288 2.759254 2.183887 2.210240 37 H 9.278932 9.327609 7.024235 5.724511 5.841906 38 H 11.210031 10.980621 8.579986 7.379446 7.366691 39 H 13.431712 13.001101 10.602604 9.474122 9.315767 40 H 12.398653 11.382416 9.272115 8.418304 7.927989 41 H 9.924913 8.984296 6.846293 5.938479 5.481007 42 H 4.144446 2.665437 1.087237 2.176439 2.903297 43 H 3.897860 3.170911 1.093514 2.117905 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363669 1.343707 0.000000 20 C 2.443704 2.736066 2.361430 1.330511 0.000000 21 C 2.636341 3.729877 4.052066 3.624837 2.650155 22 C 3.092662 4.135018 4.649194 4.579705 3.878130 23 C 4.718204 5.569409 6.307011 6.611239 6.137374 24 C 4.833702 5.573203 6.001684 6.182342 5.779594 25 C 6.094675 6.660951 6.900963 7.105814 6.849902 26 C 7.172788 7.728086 8.082189 8.395451 8.157441 27 C 8.381291 8.833884 9.055093 9.369156 9.222077 28 C 8.656474 9.010111 9.005399 9.230126 9.168014 29 C 7.797989 8.124645 7.972035 8.083526 8.035551 30 C 6.483480 6.908556 6.851614 6.937757 6.793205 31 C 10.024057 10.306615 10.218834 10.447917 10.453120 32 H 5.582340 6.220309 6.902700 6.486670 5.656864 33 H 5.540207 6.145973 6.023025 4.903264 3.887635 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161545 3.331127 36 H 3.478589 4.385022 4.368139 3.693197 2.727967 37 H 5.536814 6.330116 7.157617 7.569116 7.140502 38 H 7.226009 7.856124 8.393723 8.770009 8.468480 39 H 9.247020 9.701411 9.994857 10.366172 10.219189 40 H 8.292884 8.531275 8.197451 8.227205 8.255032 41 H 5.928044 6.327193 6.119107 6.070483 5.927768 42 H 4.310615 5.248965 5.263820 4.244443 2.945136 43 H 4.673816 5.869447 6.282770 5.516591 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477627 0.000000 23 C 3.889195 2.423818 0.000000 24 C 3.613238 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539772 1.475097 0.000000 26 C 6.097838 4.721793 3.023002 2.507170 1.401102 27 C 7.282920 5.973919 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267766 2.792788 29 C 6.488547 5.517931 4.953504 3.764531 2.421821 30 C 5.127012 4.131791 3.772275 2.485396 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309967 7.333523 9.053359 9.471159 10.902314 33 H 5.002866 6.454083 8.788185 8.598607 9.772758 34 H 2.964929 3.067710 4.270531 4.687972 6.036512 35 H 4.858419 5.260346 6.671362 6.278311 6.992179 36 H 1.085505 2.130843 4.485785 3.910163 4.942612 37 H 4.931545 3.482847 1.080084 2.212078 2.944513 38 H 6.292685 4.840140 2.723319 2.734307 2.161993 39 H 8.227888 6.868869 5.068893 4.654641 3.406431 40 H 6.951304 6.156315 5.896642 4.634809 3.406415 41 H 4.470482 3.733078 4.038148 2.675451 2.146507 42 H 2.751664 4.144005 6.479126 6.199317 7.343161 43 H 3.081664 4.108576 6.086776 6.124490 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244605 13.629705 12.757675 11.381154 33 H 11.050471 12.173436 12.159528 11.018953 9.769887 34 H 6.968457 8.247976 8.695388 7.980221 6.649334 35 H 8.122328 8.979094 8.848397 7.832983 6.838913 36 H 6.261098 7.325501 7.309322 6.224381 4.934133 37 H 2.912932 4.246638 5.282455 5.310187 4.312043 38 H 1.084622 2.133599 3.386086 3.874187 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393635 3.873880 3.394396 2.148219 1.083456 42 H 8.601346 9.716023 9.741278 8.657773 7.390749 43 H 8.486298 9.700885 9.954392 9.052061 7.739531 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092849 5.545539 6.112509 0.000000 35 H 9.976202 7.940921 7.014205 4.185935 0.000000 36 H 8.628591 6.877401 4.862707 3.975743 5.102246 37 H 6.624860 9.745700 9.765933 4.961062 7.463609 38 H 4.587228 11.773283 11.260034 6.861143 8.498295 39 H 2.673161 14.057184 13.151580 9.032981 9.902329 40 H 2.673733 13.235332 11.204442 8.595468 7.992807 41 H 4.601418 10.754049 8.888978 6.245375 6.144597 42 H 11.049372 5.193824 2.567972 4.796053 6.230225 43 H 11.315239 4.804192 3.524034 4.760385 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609980 2.252515 0.000000 39 H 8.324483 4.699819 2.461205 0.000000 40 H 6.547635 6.332065 4.958371 4.300149 0.000000 41 H 4.132006 4.784561 4.295095 4.957959 2.484111 42 H 2.488567 7.486901 8.828632 10.682491 8.926504 43 H 3.233026 6.967311 8.513281 10.567539 9.494112 41 42 43 41 H 0.000000 42 H 6.576336 0.000000 43 H 7.116906 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973582046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000051 0.000040 -0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3380 1192. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2627 617. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000581 -0.000000355 -0.000000598 2 9 -0.000000060 0.000000364 0.000000543 3 9 -0.000000511 0.000001524 0.000000302 4 8 0.000000445 0.000001372 -0.000000787 5 1 0.000000315 0.000001231 -0.000000755 6 7 -0.000000377 0.000002848 -0.000000388 7 7 0.000000048 0.000002096 -0.000000860 8 7 -0.000000023 0.000002066 -0.000000190 9 7 0.000000112 -0.000000495 0.000000190 10 7 0.000000278 -0.000003302 0.000001061 11 6 -0.000000217 0.000002580 -0.000000610 12 6 -0.000000661 0.000002203 -0.000000610 13 6 -0.000000157 0.000001655 -0.000000632 14 6 -0.000000422 -0.000000279 0.000000009 15 6 0.000000264 0.000001592 0.000000596 16 6 -0.000000197 0.000000525 -0.000000010 17 6 -0.000000752 -0.000000138 0.000000356 18 6 -0.000000696 0.000001016 0.000000861 19 6 -0.000000971 0.000000634 0.000001047 20 6 -0.000001273 0.000000532 0.000000586 21 6 0.000000065 0.000000621 -0.000001006 22 6 0.000000103 -0.000000157 -0.000000175 23 6 0.000000692 -0.000000927 -0.000000630 24 6 0.000000362 -0.000001003 0.000000012 25 6 0.000000432 -0.000001631 -0.000000138 26 6 0.000000732 -0.000002037 -0.000000230 27 6 0.000000578 -0.000002659 0.000000043 28 6 0.000000339 -0.000002318 0.000000678 29 6 0.000000206 -0.000002012 0.000000467 30 6 0.000000100 -0.000001536 0.000000507 31 6 0.000000457 -0.000003300 0.000000293 32 1 -0.000000164 0.000002583 -0.000000759 33 1 -0.000000642 0.000002374 0.000000161 34 1 0.000000012 0.000000341 -0.000000214 35 1 -0.000000998 -0.000000118 0.000001067 36 1 -0.000000210 0.000000324 0.000000341 37 1 0.000000974 -0.000001159 -0.000000721 38 1 0.000000965 -0.000001920 -0.000000498 39 1 0.000000920 -0.000002800 -0.000000134 40 1 -0.000000149 -0.000002099 0.000001010 41 1 -0.000000100 -0.000001251 0.000000611 42 1 -0.000000457 0.000001445 -0.000000085 43 1 0.000000059 0.000001573 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000110 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= 2.82D-11 DEPred=-2.27D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.42524035D-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: 0.36071 0.63929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23988 0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.922234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602466 5.320584 7.275782 2 9 0 -1.119141 7.952090 3.828791 3 9 0 3.884891 9.618816 3.853091 4 8 0 3.103370 5.632186 4.900490 5 1 0 3.261689 5.388479 3.966740 6 7 0 5.284389 7.423971 0.958195 7 7 0 4.383077 6.024199 2.473707 8 7 0 4.961324 7.076796 3.091395 9 7 0 2.044154 7.546157 8.476810 10 7 0 -0.357441 9.391258 15.466282 11 6 0 4.599611 6.279309 1.195775 12 6 0 5.489945 7.900213 2.173463 13 6 0 4.931846 7.178713 4.542064 14 6 0 3.527086 6.935588 5.058857 15 6 0 2.413304 8.014045 4.917159 16 6 0 1.054582 7.524872 4.576894 17 6 0 0.110767 8.382484 4.145526 18 6 0 0.345772 9.813735 4.261798 19 6 0 1.634923 10.188182 4.203253 20 6 0 2.660097 9.353696 4.354613 21 6 0 3.056714 7.588218 6.290877 22 6 0 2.273413 6.928335 7.355949 23 6 0 0.972412 5.537708 8.855431 24 6 0 1.307086 6.770671 9.344713 25 6 0 0.949165 7.317499 10.667128 26 6 0 0.335828 6.520296 11.642510 27 6 0 -0.003915 7.049116 12.877444 28 6 0 0.273116 8.393226 13.154182 29 6 0 0.890657 9.198558 12.191404 30 6 0 1.224788 8.659448 10.958076 31 6 0 -0.076171 8.946291 14.435026 32 1 0 4.250938 5.616874 0.416928 33 1 0 5.997901 8.817118 2.434975 34 1 0 0.823165 6.473156 4.691292 35 1 0 -0.477136 10.450479 4.580995 36 1 0 3.682839 8.380596 6.688905 37 1 0 0.394868 4.755531 9.325774 38 1 0 0.127587 5.474599 11.443622 39 1 0 -0.477698 6.429056 13.629982 40 1 0 1.103474 10.238325 12.413162 41 1 0 1.702875 9.273254 10.204052 42 1 0 5.311368 8.158829 4.820308 43 1 0 5.575014 6.403442 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826981 4.935594 4.195360 0.000000 5 H 3.702349 5.077677 4.277506 0.977930 0.000000 6 N 7.608725 7.037359 3.893117 4.848611 4.157630 7 N 5.593461 5.985601 3.882289 2.771391 1.972511 8 N 5.645822 6.187240 2.863696 2.968454 2.550569 9 N 2.567242 5.636958 5.391011 4.192289 5.145746 10 N 9.353925 11.750855 12.365895 11.736430 12.702748 11 C 6.846059 6.514222 4.327177 4.047521 3.203414 12 C 6.913801 6.813429 2.889801 4.275087 3.806544 13 C 4.691548 6.141768 2.743156 2.421475 2.515027 14 C 3.350695 4.912613 2.963378 1.379664 1.912251 15 C 3.670871 3.696830 2.423448 2.479863 2.918330 16 C 3.527472 2.338214 3.594321 2.807937 3.131738 17 C 4.625895 1.340982 3.982216 4.133980 4.350212 18 C 5.554438 2.408149 3.567968 5.049518 5.307780 19 C 5.756300 3.567239 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861279 3.279025 2.400294 3.206630 22 C 1.743978 4.999834 4.701655 2.897949 3.851569 23 C 1.714468 5.955748 7.082470 4.493491 5.400218 24 C 2.543713 6.140661 6.701859 4.926855 5.886724 25 C 3.989448 7.172409 7.768246 6.382397 7.346025 26 C 4.702339 8.075963 9.103391 7.341857 8.292112 27 C 6.078396 9.161725 10.157023 8.677252 9.634445 28 C 6.764901 9.439062 10.052725 9.151891 10.117765 29 C 6.301483 8.690584 8.869583 8.412641 9.369290 30 C 4.984971 7.537975 7.647048 7.027640 7.982918 31 C 8.198679 10.703664 11.318994 10.583012 11.549214 32 H 7.358402 6.777300 5.287415 4.628119 3.692147 33 H 7.414783 7.303649 2.668068 4.959927 4.646367 34 H 2.935187 2.589151 4.468996 2.439329 2.765483 35 H 6.156496 2.686992 4.499865 6.011493 6.322972 36 H 3.746471 5.605611 3.100944 3.329860 4.066978 37 H 2.445413 6.536592 8.110614 5.261905 6.110526 38 H 4.423785 8.104192 9.429105 7.189763 8.107637 39 H 6.777289 9.939538 11.171139 9.469059 10.413648 40 H 7.129224 9.157418 9.021911 9.036389 9.976018 41 H 4.920208 7.095999 6.724233 6.583808 7.511687 42 H 5.276452 6.509784 2.258740 3.356428 3.550296 43 H 4.720330 6.964686 3.799636 2.590051 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619982 6.142709 0.000000 10 N 15.690285 14.234347 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487990 2.871646 2.438828 3.775485 11.376923 15 C 4.925922 3.716174 3.271735 3.609198 10.993533 16 C 5.567443 4.213585 4.203583 4.023562 11.138043 17 C 6.151763 5.158403 5.132632 4.816374 11.375253 18 C 6.404272 5.818736 5.492176 5.078655 11.234476 19 C 5.611583 5.280382 4.688485 5.040938 11.465619 20 C 4.705996 4.194284 3.475001 4.543027 11.514172 21 C 5.781609 4.333149 3.758426 2.409430 9.954671 22 C 7.088221 5.394852 5.043146 1.300228 8.874959 23 C 9.193338 7.252290 7.176651 2.307781 7.766705 24 C 9.304806 7.565029 7.249217 1.377644 6.863799 25 C 10.633385 8.977557 8.575959 2.459426 5.388838 26 C 11.809296 10.034605 9.737889 3.740645 4.831591 27 C 13.045121 11.337280 10.973656 4.879264 3.508944 28 C 13.220983 11.686600 11.179086 5.072663 2.596050 29 C 12.191760 10.803110 10.192269 4.226014 3.509945 30 C 10.862982 9.428884 8.851618 2.840327 4.833520 31 C 14.583484 13.095674 12.551865 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331523 14.509824 34 H 5.894283 4.218082 4.477545 4.119744 11.225398 35 H 7.448463 6.903209 6.570958 5.474429 10.937356 36 H 6.026701 4.879635 4.034413 2.564796 9.715331 37 H 10.052083 8.029082 8.068970 3.350892 7.730574 38 H 11.846385 9.943371 9.782215 4.094698 5.635358 39 H 13.955848 12.175941 11.877051 5.844898 3.487276 40 H 12.514667 11.283059 10.572303 4.860814 3.489032 41 H 10.086276 8.803300 8.125996 2.466313 5.652424 42 H 3.931495 3.305284 2.069411 4.941666 12.123987 43 H 4.147422 2.789972 2.085687 5.107589 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620610 1.516422 0.000000 15 C 4.651660 4.123899 2.679837 1.556810 0.000000 16 C 5.054762 5.058637 3.892842 2.587049 1.483643 17 C 5.768370 5.749537 4.984889 3.820853 2.456185 18 C 6.323591 5.872412 5.296600 4.363461 2.818346 19 C 5.754440 4.920980 4.476762 3.858977 2.417108 20 C 4.815789 3.857210 3.150640 2.663621 1.473781 21 C 5.482137 4.792812 2.596566 1.471410 1.575565 22 C 6.616659 6.176470 3.879162 2.616941 2.673206 23 C 8.507460 8.404655 6.080719 4.784810 4.870154 24 C 8.802690 8.378484 6.030822 4.829509 4.730004 25 C 10.203437 9.648864 7.307353 6.184193 5.974197 26 C 11.285929 10.868852 8.483704 7.328103 7.195662 27 C 12.579604 12.061595 9.687987 8.579695 8.374974 28 C 12.891497 12.166945 9.866478 8.845751 8.518963 29 C 11.965877 11.099472 8.883883 7.933790 7.525701 30 C 10.599859 9.794765 7.556458 6.563007 6.190460 31 C 14.291728 13.506363 11.228324 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065690 4.433452 34 H 5.149539 5.491337 4.171491 2.767695 2.225735 35 H 7.391328 6.921425 6.321634 5.349449 3.795242 36 H 5.952340 4.887291 2.759251 2.183887 2.210240 37 H 9.278936 9.327614 7.024234 5.724511 5.841908 38 H 11.210037 10.980634 8.580000 7.379452 7.366682 39 H 13.431716 13.001111 10.602613 9.474126 9.315760 40 H 12.398651 11.382413 9.272100 8.418299 7.927997 41 H 9.924910 8.984292 6.846274 5.938473 5.481018 42 H 4.144445 2.665438 1.087237 2.176439 2.903294 43 H 3.897863 3.170907 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624841 2.650157 22 C 3.092661 4.135022 4.649204 4.579711 3.878133 23 C 4.718204 5.569415 6.307023 6.611247 6.137378 24 C 4.833702 5.573210 6.001699 6.182351 5.779598 25 C 6.094676 6.660961 6.900980 7.105826 6.849907 26 C 7.172776 7.728077 8.082187 8.395450 8.157440 27 C 8.381283 8.833879 9.055095 9.369157 9.222077 28 C 8.656477 9.010125 9.005421 9.230141 9.168020 29 C 7.798004 8.124676 7.972075 8.083553 8.035563 30 C 6.483496 6.908588 6.851656 6.937785 6.793218 31 C 10.024061 10.306630 10.218858 10.447933 10.453127 32 H 5.582335 6.220294 6.902680 6.486652 5.656852 33 H 5.540228 6.145994 6.023047 4.903285 3.887655 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385029 4.368152 3.693208 2.727974 37 H 5.536817 6.330124 7.157631 7.569125 7.140506 38 H 7.225987 7.856098 8.393705 8.769998 8.468474 39 H 9.247005 9.701396 9.994850 10.366166 10.219185 40 H 8.292907 8.531319 8.197506 8.227244 8.255050 41 H 5.928072 6.327244 6.119169 6.070527 5.927789 42 H 4.310612 5.248962 5.263819 4.244440 2.945134 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721795 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207904 4.267767 2.792788 29 C 6.488545 5.517930 4.953506 3.764531 2.421822 30 C 5.127011 4.131790 3.772277 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309964 7.333522 9.053361 9.471160 10.902314 33 H 5.002874 6.454091 8.788192 8.598614 9.772765 34 H 2.964924 3.067703 4.270526 4.687966 6.036507 35 H 4.858429 5.260360 6.671380 6.278332 6.992204 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292691 4.840144 2.723315 2.734308 2.161993 39 H 8.227891 6.868871 5.068892 4.654642 3.406431 40 H 6.951301 6.156313 5.896645 4.634809 3.406415 41 H 4.470478 3.733075 4.038150 2.675450 2.146507 42 H 2.751660 4.144003 6.479123 6.199314 7.343157 43 H 3.081662 4.108575 6.086775 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381153 33 H 11.050483 12.173446 12.159533 11.018954 9.769888 34 H 6.968440 8.247962 8.695386 7.980229 6.649343 35 H 8.122331 8.979103 8.848430 7.833039 6.838970 36 H 6.261102 7.325504 7.309321 6.224374 4.934125 37 H 2.912928 4.246636 5.282457 5.310190 4.312046 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601351 9.716025 9.741272 8.657758 7.390734 43 H 8.486308 9.700892 9.954387 9.052044 7.739513 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092847 5.545542 6.112529 0.000000 35 H 9.976236 7.940899 7.014227 4.185935 0.000000 36 H 8.628589 6.877397 4.862714 3.975741 5.102263 37 H 6.624862 9.745704 9.765940 4.961059 7.463629 38 H 4.587228 11.773286 11.260051 6.861116 8.498278 39 H 2.673161 14.057185 13.151593 9.032961 9.902324 40 H 2.673733 13.235330 11.204439 8.595484 7.992883 41 H 4.601418 10.754048 8.888975 6.245395 6.144679 42 H 11.049365 5.193823 2.567973 4.796050 6.230225 43 H 11.315233 4.804197 3.524025 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609990 2.252504 0.000000 39 H 8.324490 4.699815 2.461205 0.000000 40 H 6.547625 6.332070 4.958371 4.300149 0.000000 41 H 4.131992 4.784566 4.295095 4.957959 2.484111 42 H 2.488562 7.486898 8.828644 10.682498 8.926483 43 H 3.233020 6.967308 8.513303 10.567554 9.494086 41 42 43 41 H 0.000000 42 H 6.576311 0.000000 43 H 7.116876 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969089258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000029 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2844 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2281 1518. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000579 -0.000000286 -0.000000659 2 9 -0.000000383 0.000000206 0.000000442 3 9 -0.000000850 0.000001449 0.000000516 4 8 0.000000368 0.000001069 -0.000000816 5 1 0.000000286 0.000001229 -0.000000752 6 7 -0.000000488 0.000002813 -0.000000448 7 7 0.000000109 0.000002116 -0.000000793 8 7 -0.000000181 0.000002007 -0.000000394 9 7 0.000000188 -0.000000565 -0.000000009 10 7 0.000000303 -0.000003384 0.000000919 11 6 -0.000000311 0.000002356 -0.000000576 12 6 -0.000000565 0.000002311 -0.000000113 13 6 -0.000000149 0.000001528 -0.000000488 14 6 -0.000000148 0.000000609 -0.000000351 15 6 -0.000000098 0.000000993 0.000000189 16 6 -0.000000175 0.000000522 0.000000078 17 6 -0.000000470 0.000000143 0.000000449 18 6 -0.000000780 0.000000582 0.000000886 19 6 -0.000000735 0.000000747 0.000000959 20 6 -0.000000842 0.000000829 0.000000450 21 6 -0.000000084 0.000000469 -0.000000299 22 6 0.000000230 -0.000000119 -0.000000132 23 6 0.000000707 -0.000000928 -0.000000641 24 6 0.000000424 -0.000001021 -0.000000132 25 6 0.000000446 -0.000001526 -0.000000032 26 6 0.000000718 -0.000002036 -0.000000122 27 6 0.000000742 -0.000002182 0.000000187 28 6 0.000000335 -0.000002480 0.000000584 29 6 -0.000000059 -0.000002175 0.000000835 30 6 0.000000058 -0.000001525 0.000000495 31 6 0.000000505 -0.000003260 0.000000172 32 1 -0.000000112 0.000002633 -0.000000848 33 1 -0.000000719 0.000002448 0.000000076 34 1 0.000000054 0.000000383 -0.000000248 35 1 -0.000001000 0.000000060 0.000001199 36 1 -0.000000225 0.000000443 0.000000197 37 1 0.000000916 -0.000001223 -0.000000738 38 1 0.000001007 -0.000002035 -0.000000508 39 1 0.000000987 -0.000002857 -0.000000182 40 1 -0.000000194 -0.000002113 0.000000917 41 1 -0.000000134 -0.000001191 0.000000538 42 1 -0.000000387 0.000001450 -0.000000098 43 1 0.000000126 0.000001508 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000064 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= -1.46D-11 DEPred=-3.92D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.84320050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58137 0.41863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 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D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.440369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602462 5.320584 7.275780 2 9 0 -1.119140 7.952102 3.828798 3 9 0 3.884896 9.618815 3.853093 4 8 0 3.103367 5.632184 4.900488 5 1 0 3.261685 5.388478 3.966737 6 7 0 5.284389 7.423970 0.958194 7 7 0 4.383074 6.024198 2.473704 8 7 0 4.961324 7.076793 3.091394 9 7 0 2.044156 7.546155 8.476810 10 7 0 -0.357447 9.391260 15.466278 11 6 0 4.599608 6.279309 1.195773 12 6 0 5.489946 7.900209 2.173463 13 6 0 4.931847 7.178707 4.542063 14 6 0 3.527086 6.935586 5.058856 15 6 0 2.413307 8.014045 4.917159 16 6 0 1.054583 7.524876 4.576895 17 6 0 0.110769 8.382492 4.145531 18 6 0 0.345778 9.813742 4.261807 19 6 0 1.634931 10.188186 4.203261 20 6 0 2.660103 9.353696 4.354616 21 6 0 3.056717 7.588215 6.290877 22 6 0 2.273414 6.928333 7.355948 23 6 0 0.972408 5.537708 8.855429 24 6 0 1.307086 6.770670 9.344712 25 6 0 0.949165 7.317499 10.667127 26 6 0 0.335846 6.520291 11.642517 27 6 0 -0.003898 7.049111 12.877450 28 6 0 0.273113 8.393227 13.154179 29 6 0 0.890636 9.198563 12.191394 30 6 0 1.224769 8.659453 10.958067 31 6 0 -0.076175 8.946292 14.435022 32 1 0 4.250934 5.616875 0.416925 33 1 0 5.997905 8.817113 2.434976 34 1 0 0.823164 6.473161 4.691291 35 1 0 -0.477127 10.450488 4.581007 36 1 0 3.682843 8.380591 6.688906 37 1 0 0.394860 4.755534 9.325771 38 1 0 0.127622 5.474589 11.443635 39 1 0 -0.477667 6.429047 13.629994 40 1 0 1.103438 10.238335 12.413146 41 1 0 1.702842 9.273263 10.204038 42 1 0 5.311370 8.158823 4.820307 43 1 0 5.575013 6.403435 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702350 5.077679 4.277506 0.977930 0.000000 6 N 7.608726 7.037362 3.893117 4.848611 4.157630 7 N 5.593462 5.985604 3.882289 2.771390 1.972511 8 N 5.645822 6.187242 2.863697 2.968454 2.550569 9 N 2.567242 5.636954 5.391011 4.192289 5.145746 10 N 9.353924 11.750843 12.365894 11.736431 12.702748 11 C 6.846059 6.514226 4.327177 4.047520 3.203414 12 C 6.913801 6.813431 2.889801 4.275087 3.806544 13 C 4.691549 6.141769 2.743157 2.421475 2.515027 14 C 3.350696 4.912613 2.963378 1.379664 1.912251 15 C 3.670871 3.696830 2.423447 2.479863 2.918330 16 C 3.527472 2.338214 3.594320 2.807937 3.131739 17 C 4.625893 1.340982 3.982216 4.133980 4.350213 18 C 5.554435 2.408149 3.567968 5.049518 5.307781 19 C 5.756299 3.567239 2.347157 4.837311 5.073408 20 C 5.090953 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279025 2.400294 3.206630 22 C 1.743978 4.999831 4.701655 2.897949 3.851569 23 C 1.714468 5.955744 7.082470 4.493492 5.400219 24 C 2.543713 6.140657 6.701859 4.926855 5.886725 25 C 3.989448 7.172402 7.768245 6.382397 7.346026 26 C 4.702340 8.075969 9.103391 7.341857 8.292112 27 C 6.078396 9.161728 10.157023 8.677252 9.634445 28 C 6.764900 9.439052 10.052723 9.151891 10.117765 29 C 6.301482 8.690563 8.869581 8.412642 9.369290 30 C 4.984971 7.537953 7.647046 7.027642 7.982919 31 C 8.198678 10.703653 11.318993 10.583012 11.549214 32 H 7.358403 6.777304 5.287415 4.628119 3.692147 33 H 7.414784 7.303650 2.668068 4.959926 4.646367 34 H 2.935187 2.589152 4.468995 2.439330 2.765484 35 H 6.156493 2.686992 4.499865 6.011493 6.322973 36 H 3.746471 5.605609 3.100945 3.329860 4.066978 37 H 2.445413 6.536587 8.110614 5.261906 6.110528 38 H 4.423786 8.104210 9.429106 7.189761 8.107636 39 H 6.777289 9.939549 11.171139 9.469058 10.413648 40 H 7.129223 9.157387 9.021907 9.036391 9.976019 41 H 4.920207 7.095966 6.724230 6.583811 7.511688 42 H 5.276452 6.509784 2.258741 3.356428 3.550296 43 H 4.720331 6.964687 3.799636 2.590051 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619983 6.142709 0.000000 10 N 15.690285 14.234347 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894488 12.337361 14 C 4.487990 2.871646 2.438828 3.775485 11.376923 15 C 4.925921 3.716173 3.271735 3.609198 10.993530 16 C 5.567444 4.213585 4.203583 4.023561 11.138038 17 C 6.151766 5.158405 5.132634 4.816370 11.375243 18 C 6.404275 5.818738 5.492177 5.078650 11.234464 19 C 5.611586 5.280384 4.688486 5.040934 11.465610 20 C 4.705996 4.194284 3.475002 4.543025 11.514167 21 C 5.781609 4.333149 3.758426 2.409430 9.954671 22 C 7.088221 5.394853 5.043146 1.300228 8.874958 23 C 9.193339 7.252291 7.176651 2.307781 7.766704 24 C 9.304806 7.565030 7.249217 1.377644 6.863799 25 C 10.633385 8.977557 8.575960 2.459426 5.388838 26 C 11.809295 10.034605 9.737887 3.740644 4.831591 27 C 13.045120 11.337279 10.973654 4.879263 3.508944 28 C 13.220983 11.686600 11.179086 5.072663 2.596050 29 C 12.191761 10.803111 10.192272 4.226014 3.509944 30 C 10.862982 9.428885 8.851621 2.840328 4.833520 31 C 14.583484 13.095674 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226384 2.129343 7.331523 14.509824 34 H 5.894283 4.218082 4.477545 4.119744 11.225395 35 H 7.448466 6.903211 6.570959 5.474422 10.937341 36 H 6.026701 4.879635 4.034413 2.564796 9.715331 37 H 10.052084 8.029084 8.068971 3.350892 7.730572 38 H 11.846383 9.943369 9.782211 4.094696 5.635358 39 H 13.955847 12.175939 11.877048 5.844897 3.487276 40 H 12.514668 11.283061 10.572307 4.860815 3.489031 41 H 10.086277 8.803302 8.126001 2.466316 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123988 43 H 4.147422 2.789972 2.085687 5.107589 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620609 1.516421 0.000000 15 C 4.651659 4.123898 2.679837 1.556810 0.000000 16 C 5.054763 5.058637 3.892842 2.587049 1.483643 17 C 5.768373 5.749539 4.984889 3.820854 2.456185 18 C 6.323595 5.872414 5.296600 4.363461 2.818345 19 C 5.754443 4.920982 4.476762 3.858977 2.417108 20 C 4.815790 3.857210 3.150640 2.663620 1.473780 21 C 5.482137 4.792812 2.596566 1.471410 1.575566 22 C 6.616659 6.176470 3.879163 2.616941 2.673206 23 C 8.507460 8.404656 6.080720 4.784810 4.870154 24 C 8.802690 8.378484 6.030823 4.829510 4.730003 25 C 10.203437 9.648864 7.307354 6.184193 5.974196 26 C 11.285929 10.868850 8.483701 7.328102 7.195664 27 C 12.579604 12.061594 9.687985 8.579694 8.374975 28 C 12.891497 12.166945 9.866479 8.845752 8.518962 29 C 11.965877 11.099474 8.883888 7.933791 7.525696 30 C 10.599859 9.794767 7.556463 6.563008 6.190456 31 C 14.291727 13.506363 11.228325 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065690 4.433452 34 H 5.149539 5.491337 4.171491 2.767695 2.225735 35 H 7.391331 6.921427 6.321634 5.349449 3.795242 36 H 5.952340 4.887291 2.759251 2.183887 2.210240 37 H 9.278937 9.327615 7.024235 5.724512 5.841907 38 H 11.210036 10.980630 8.579993 7.379449 7.366687 39 H 13.431716 13.001109 10.602608 9.474124 9.315763 40 H 12.398651 11.382416 9.272107 8.418302 7.927991 41 H 9.924911 8.984296 6.846283 5.938476 5.481010 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170906 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052071 3.624840 2.650157 22 C 3.092660 4.135019 4.649201 4.579709 3.878132 23 C 4.718203 5.569412 6.307019 6.611244 6.137377 24 C 4.833701 5.573206 6.001693 6.182347 5.779597 25 C 6.094673 6.660956 6.900973 7.105820 6.849905 26 C 7.172781 7.728082 8.082190 8.395451 8.157442 27 C 8.381286 8.833881 9.055096 9.369157 9.222077 28 C 8.656474 9.010117 9.005411 9.230133 9.168017 29 C 7.797994 8.124658 7.972055 8.083539 8.035557 30 C 6.483486 6.908571 6.851635 6.937771 6.793211 31 C 10.024056 10.306621 10.218846 10.447924 10.453123 32 H 5.582336 6.220298 6.902684 6.486655 5.656853 33 H 5.540228 6.145995 6.023048 4.903286 3.887655 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478589 4.385027 4.368149 3.693206 2.727973 37 H 5.536815 6.330120 7.157626 7.569121 7.140505 38 H 7.225998 7.856112 8.393717 8.770005 8.468478 39 H 9.247012 9.701404 9.994856 10.366170 10.219188 40 H 8.292893 8.531295 8.197478 8.227224 8.255040 41 H 5.928054 6.327216 6.119137 6.070504 5.927778 42 H 4.310612 5.248962 5.263818 4.244440 2.945134 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423819 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282921 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267766 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127012 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309964 7.333523 9.053361 9.471160 10.902314 33 H 5.002874 6.454091 8.788193 8.598614 9.772765 34 H 2.964925 3.067704 4.270526 4.687966 6.036506 35 H 4.858427 5.260356 6.671374 6.278325 6.992195 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292688 4.840142 2.723317 2.734307 2.161993 39 H 8.227890 6.868870 5.068892 4.654641 3.406431 40 H 6.951303 6.156314 5.896643 4.634809 3.406415 41 H 4.470480 3.733076 4.038149 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199315 7.343158 43 H 3.081662 4.108575 6.086776 6.124489 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723432 32 H 11.923002 13.244606 13.629704 12.757673 11.381153 33 H 11.050480 12.173444 12.159533 11.018956 9.769891 34 H 6.968446 8.247967 8.695383 7.980221 6.649334 35 H 8.122333 8.979102 8.848416 7.833013 6.838944 36 H 6.261100 7.325502 7.309322 6.224378 4.934129 37 H 2.912930 4.246637 5.282456 5.310188 4.312044 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601347 9.716022 9.741273 8.657764 7.390740 43 H 8.486303 9.700888 9.954389 9.052052 7.739522 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092844 5.545542 6.112529 0.000000 35 H 9.976221 7.940903 7.014228 4.185935 0.000000 36 H 8.628589 6.877397 4.862714 3.975741 5.102260 37 H 6.624860 9.745705 9.765941 4.961058 7.463622 38 H 4.587227 11.773286 11.260045 6.861127 8.498291 39 H 2.673160 14.057186 13.151590 9.032968 9.902330 40 H 2.673733 13.235329 11.204443 8.595472 7.992847 41 H 4.601417 10.754047 8.888980 6.245381 6.144640 42 H 11.049366 5.193823 2.567973 4.796050 6.230224 43 H 11.315235 4.804197 3.524025 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609984 2.252510 0.000000 39 H 8.324486 4.699817 2.461205 0.000000 40 H 6.547631 6.332067 4.958371 4.300149 0.000000 41 H 4.132000 4.784563 4.295095 4.957959 2.484111 42 H 2.488562 7.486899 8.828637 10.682493 8.926492 43 H 3.233020 6.967311 8.513292 10.567546 9.494099 41 42 43 41 H 0.000000 42 H 6.576322 0.000000 43 H 7.116891 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637127 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970716674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2865 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3000 2907. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000580 -0.000000317 -0.000000633 2 9 -0.000000249 0.000000236 0.000000474 3 9 -0.000000614 0.000001484 0.000000402 4 8 0.000000340 0.000000992 -0.000000809 5 1 0.000000291 0.000001271 -0.000000732 6 7 -0.000000472 0.000002799 -0.000000234 7 7 -0.000000051 0.000001905 -0.000000832 8 7 -0.000000164 0.000002109 -0.000000338 9 7 0.000000185 -0.000000517 -0.000000005 10 7 0.000000339 -0.000003420 0.000000858 11 6 -0.000000234 0.000002491 -0.000000623 12 6 -0.000000485 0.000002345 -0.000000458 13 6 -0.000000137 0.000001532 -0.000000447 14 6 -0.000000205 0.000000450 -0.000000266 15 6 -0.000000049 0.000000978 0.000000369 16 6 -0.000000263 0.000000496 0.000000026 17 6 -0.000000584 0.000000227 0.000000398 18 6 -0.000000728 0.000000568 0.000000910 19 6 -0.000000998 0.000000808 0.000000896 20 6 -0.000000958 0.000000822 0.000000588 21 6 -0.000000052 0.000000508 -0.000000370 22 6 0.000000219 -0.000000083 -0.000000181 23 6 0.000000716 -0.000000955 -0.000000650 24 6 0.000000400 -0.000001023 -0.000000136 25 6 0.000000408 -0.000001556 0.000000023 26 6 0.000000742 -0.000002023 -0.000000275 27 6 0.000000635 -0.000002598 0.000000019 28 6 0.000000378 -0.000002507 0.000000475 29 6 0.000000175 -0.000001970 0.000000545 30 6 0.000000102 -0.000001610 0.000000416 31 6 0.000000330 -0.000003007 0.000000740 32 1 -0.000000122 0.000002637 -0.000000808 33 1 -0.000000720 0.000002408 0.000000099 34 1 0.000000066 0.000000377 -0.000000241 35 1 -0.000000942 0.000000016 0.000001152 36 1 -0.000000234 0.000000438 0.000000195 37 1 0.000000953 -0.000001203 -0.000000742 38 1 0.000000959 -0.000001968 -0.000000498 39 1 0.000000899 -0.000002853 -0.000000117 40 1 -0.000000140 -0.000002070 0.000000995 41 1 -0.000000095 -0.000001211 0.000000600 42 1 -0.000000363 0.000001515 -0.000000089 43 1 0.000000141 0.000001478 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000046 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= -2.32D-11 DEPred=-1.44D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.86253307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59474 0.40526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23988 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 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-0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.151433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602463 5.320584 7.275781 2 9 0 -1.119141 7.952098 3.828797 3 9 0 3.884893 9.618815 3.853091 4 8 0 3.103367 5.632184 4.900488 5 1 0 3.261686 5.388478 3.966737 6 7 0 5.284392 7.423971 0.958195 7 7 0 4.383074 6.024200 2.473704 8 7 0 4.961324 7.076794 3.091394 9 7 0 2.044156 7.546155 8.476810 10 7 0 -0.357445 9.391260 15.466279 11 6 0 4.599610 6.279311 1.195773 12 6 0 5.489948 7.900210 2.173463 13 6 0 4.931846 7.178709 4.542063 14 6 0 3.527086 6.935586 5.058856 15 6 0 2.413306 8.014045 4.917159 16 6 0 1.054582 7.524874 4.576895 17 6 0 0.110768 8.382489 4.145530 18 6 0 0.345775 9.813739 4.261805 19 6 0 1.634927 10.188184 4.203259 20 6 0 2.660100 9.353696 4.354615 21 6 0 3.056716 7.588215 6.290877 22 6 0 2.273414 6.928333 7.355948 23 6 0 0.972409 5.537708 8.855430 24 6 0 1.307086 6.770670 9.344713 25 6 0 0.949165 7.317499 10.667127 26 6 0 0.335840 6.520293 11.642515 27 6 0 -0.003904 7.049113 12.877448 28 6 0 0.273114 8.393227 13.154180 29 6 0 0.890644 9.198561 12.191397 30 6 0 1.224776 8.659451 10.958070 31 6 0 -0.076174 8.946292 14.435023 32 1 0 4.250935 5.616877 0.416925 33 1 0 5.997908 8.817113 2.434977 34 1 0 0.823164 6.473159 4.691292 35 1 0 -0.477131 10.450484 4.581004 36 1 0 3.682842 8.380591 6.688906 37 1 0 0.394862 4.755533 9.325773 38 1 0 0.127610 5.474592 11.443630 39 1 0 -0.477678 6.429051 13.629990 40 1 0 1.103451 10.238331 12.413150 41 1 0 1.702854 9.273259 10.204042 42 1 0 5.311368 8.158825 4.820308 43 1 0 5.575013 6.403438 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826982 4.935595 4.195360 0.000000 5 H 3.702351 5.077678 4.277505 0.977930 0.000000 6 N 7.608727 7.037365 3.893117 4.848612 4.157631 7 N 5.593462 5.985602 3.882287 2.771390 1.972512 8 N 5.645823 6.187242 2.863696 2.968454 2.550570 9 N 2.567242 5.636955 5.391012 4.192290 5.145746 10 N 9.353924 11.750845 12.365894 11.736431 12.702749 11 C 6.846060 6.514226 4.327175 4.047521 3.203415 12 C 6.913802 6.813434 2.889802 4.275088 3.806545 13 C 4.691549 6.141768 2.743157 2.421475 2.515027 14 C 3.350696 4.912613 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918330 16 C 3.527472 2.338214 3.594320 2.807937 3.131739 17 C 4.625893 1.340982 3.982216 4.133980 4.350213 18 C 5.554436 2.408149 3.567968 5.049518 5.307780 19 C 5.756299 3.567239 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861278 3.279026 2.400294 3.206630 22 C 1.743978 4.999832 4.701656 2.897950 3.851570 23 C 1.714468 5.955745 7.082471 4.493492 5.400220 24 C 2.543713 6.140657 6.701860 4.926856 5.886725 25 C 3.989448 7.172403 7.768246 6.382398 7.346026 26 C 4.702340 8.075965 9.103392 7.341857 8.292113 27 C 6.078396 9.161726 10.157024 8.677253 9.634446 28 C 6.764900 9.439054 10.052724 9.151892 10.117765 29 C 6.301482 8.690569 8.869582 8.412642 9.369290 30 C 4.984971 7.537959 7.647047 7.027642 7.982919 31 C 8.198678 10.703655 11.318994 10.583012 11.549214 32 H 7.358404 6.777303 5.287412 4.628119 3.692147 33 H 7.414785 7.303654 2.668071 4.959928 4.646368 34 H 2.935187 2.589151 4.468995 2.439330 2.765484 35 H 6.156494 2.686992 4.499865 6.011493 6.322972 36 H 3.746471 5.605610 3.100946 3.329860 4.066978 37 H 2.445413 6.536587 8.110615 5.261907 6.110528 38 H 4.423786 8.104203 9.429106 7.189762 8.107637 39 H 6.777290 9.939543 11.171140 9.469059 10.413649 40 H 7.129223 9.157396 9.021909 9.036391 9.976019 41 H 4.920207 7.095976 6.724231 6.583810 7.511688 42 H 5.276452 6.509783 2.258741 3.356428 3.550296 43 H 4.720331 6.964687 3.799636 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619982 6.142709 0.000000 10 N 15.690285 14.234346 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487991 2.871646 2.438828 3.775485 11.376923 15 C 4.925923 3.716173 3.271735 3.609197 10.993530 16 C 5.567447 4.213585 4.203584 4.023561 11.138038 17 C 6.151768 5.158404 5.132634 4.816371 11.375244 18 C 6.404277 5.818736 5.492178 5.078652 11.234467 19 C 5.611587 5.280382 4.688486 5.040935 11.465612 20 C 4.705998 4.194283 3.475002 4.543026 11.514168 21 C 5.781609 4.333148 3.758426 2.409430 9.954671 22 C 7.088222 5.394852 5.043146 1.300228 8.874958 23 C 9.193340 7.252291 7.176652 2.307781 7.766705 24 C 9.304807 7.565030 7.249217 1.377644 6.863799 25 C 10.633386 8.977557 8.575960 2.459426 5.388838 26 C 11.809297 10.034605 9.737888 3.740645 4.831591 27 C 13.045121 11.337280 10.973655 4.879264 3.508944 28 C 13.220984 11.686600 11.179086 5.072663 2.596050 29 C 12.191760 10.803110 10.192271 4.226014 3.509944 30 C 10.862983 9.428884 8.851620 2.840328 4.833520 31 C 14.583484 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331524 14.509824 34 H 5.894286 4.218083 4.477546 4.119744 11.225395 35 H 7.448468 6.903209 6.570960 5.474425 10.937344 36 H 6.026701 4.879634 4.034413 2.564796 9.715331 37 H 10.052085 8.029084 8.068971 3.350892 7.730573 38 H 11.846385 9.943371 9.782213 4.094697 5.635358 39 H 13.955848 12.175940 11.877049 5.844897 3.487276 40 H 12.514667 11.283059 10.572305 4.860814 3.489031 41 H 10.086277 8.803300 8.125998 2.466315 5.652423 42 H 3.931495 3.305284 2.069411 4.941665 12.123986 43 H 4.147422 2.789973 2.085687 5.107589 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620610 1.516421 0.000000 15 C 4.651660 4.123901 2.679837 1.556810 0.000000 16 C 5.054764 5.058640 3.892842 2.587049 1.483643 17 C 5.768373 5.749541 4.984889 3.820853 2.456185 18 C 6.323594 5.872417 5.296600 4.363461 2.818346 19 C 5.754442 4.920984 4.476762 3.858977 2.417108 20 C 4.815789 3.857212 3.150640 2.663621 1.473780 21 C 5.482137 4.792813 2.596566 1.471410 1.575565 22 C 6.616659 6.176471 3.879162 2.616941 2.673206 23 C 8.507461 8.404657 6.080720 4.784810 4.870154 24 C 8.802690 8.378485 6.030822 4.829510 4.730003 25 C 10.203437 9.648865 7.307354 6.184193 5.974196 26 C 11.285930 10.868852 8.483702 7.328102 7.195663 27 C 12.579605 12.061595 9.687985 8.579695 8.374974 28 C 12.891497 12.166945 9.866478 8.845752 8.518962 29 C 11.965876 11.099474 8.883886 7.933790 7.525697 30 C 10.599859 9.794767 7.556461 6.563008 6.190457 31 C 14.291727 13.506363 11.228324 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065692 4.433455 34 H 5.149541 5.491340 4.171491 2.767695 2.225735 35 H 7.391331 6.921429 6.321634 5.349449 3.795242 36 H 5.952340 4.887292 2.759250 2.183887 2.210240 37 H 9.278938 9.327616 7.024235 5.724512 5.841907 38 H 11.210037 10.980633 8.579996 7.379450 7.366685 39 H 13.431717 13.001110 10.602610 9.474125 9.315761 40 H 12.398650 11.382415 9.272104 8.418301 7.927992 41 H 9.924910 8.984295 6.846279 5.938475 5.481012 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897863 3.170906 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729878 4.052072 3.624841 2.650158 22 C 3.092660 4.135020 4.649202 4.579710 3.878133 23 C 4.718203 5.569413 6.307020 6.611244 6.137377 24 C 4.833701 5.573207 6.001695 6.182348 5.779597 25 C 6.094673 6.660956 6.900974 7.105821 6.849906 26 C 7.172779 7.728079 8.082188 8.395450 8.157441 27 C 8.381284 8.833879 9.055094 9.369156 9.222077 28 C 8.656474 9.010118 9.005413 9.230135 9.168017 29 C 7.797996 8.124663 7.972061 8.083543 8.035558 30 C 6.483488 6.908576 6.851641 6.937775 6.793213 31 C 10.024057 10.306623 10.218848 10.447926 10.453124 32 H 5.582336 6.220297 6.902682 6.486653 5.656852 33 H 5.540231 6.145999 6.023053 4.903290 3.887659 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385028 4.368151 3.693208 2.727975 37 H 5.536815 6.330121 7.157627 7.569122 7.140505 38 H 7.225994 7.856106 8.393712 8.770002 8.468476 39 H 9.247009 9.701400 9.994852 10.366168 10.219186 40 H 8.292896 8.531302 8.197486 8.227229 8.255043 41 H 5.928059 6.327225 6.119147 6.070511 5.927781 42 H 4.310611 5.248961 5.263818 4.244439 2.945133 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309964 7.333523 9.053362 9.471160 10.902314 33 H 5.002875 6.454092 8.788194 8.598615 9.772766 34 H 2.964924 3.067703 4.270525 4.687965 6.036505 35 H 4.858428 5.260358 6.671376 6.278327 6.992197 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292689 4.840143 2.723317 2.734308 2.161993 39 H 8.227890 6.868870 5.068892 4.654641 3.406431 40 H 6.951302 6.156313 5.896644 4.634809 3.406415 41 H 4.470479 3.733076 4.038149 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199313 7.343156 43 H 3.081661 4.108575 6.086776 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244606 13.629704 12.757673 11.381153 33 H 11.050482 12.173445 12.159534 11.018956 9.769890 34 H 6.968443 8.247964 8.695383 7.980222 6.649336 35 H 8.122331 8.979101 8.848419 7.833020 6.838952 36 H 6.261100 7.325502 7.309321 6.224376 4.934127 37 H 2.912929 4.246637 5.282456 5.310189 4.312045 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601347 9.716022 9.741272 8.657760 7.390736 43 H 8.486305 9.700889 9.954388 9.052049 7.739518 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092843 5.545543 6.112532 0.000000 35 H 9.976224 7.940901 7.014233 4.185934 0.000000 36 H 8.628589 6.877397 4.862714 3.975741 5.102262 37 H 6.624861 9.745706 9.765942 4.961058 7.463623 38 H 4.587227 11.773287 11.260048 6.861123 8.498286 39 H 2.673160 14.057186 13.151592 9.032965 9.902327 40 H 2.673733 13.235329 11.204442 8.595475 7.992858 41 H 4.601417 10.754046 8.888978 6.245385 6.144653 42 H 11.049365 5.193823 2.567973 4.796050 6.230224 43 H 11.315234 4.804197 3.524023 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609986 2.252508 0.000000 39 H 8.324487 4.699817 2.461205 0.000000 40 H 6.547628 6.332068 4.958371 4.300149 0.000000 41 H 4.131996 4.784564 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828639 10.682493 8.926487 43 H 3.233019 6.967310 8.513296 10.567549 9.494094 41 42 43 41 H 0.000000 42 H 6.576316 0.000000 43 H 7.116884 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969893721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000585 -0.000000286 -0.000000645 2 9 -0.000000253 0.000000218 0.000000461 3 9 -0.000000587 0.000001487 0.000000417 4 8 0.000000318 0.000000949 -0.000000765 5 1 0.000000291 0.000001261 -0.000000783 6 7 -0.000000526 0.000002742 -0.000000208 7 7 -0.000000081 0.000001845 -0.000000826 8 7 -0.000000158 0.000002079 -0.000000299 9 7 0.000000176 -0.000000520 -0.000000005 10 7 0.000000337 -0.000003427 0.000000847 11 6 -0.000000172 0.000002559 -0.000000670 12 6 -0.000000498 0.000002386 -0.000000512 13 6 -0.000000138 0.000001502 -0.000000367 14 6 -0.000000103 0.000000642 -0.000000292 15 6 -0.000000115 0.000000777 0.000000298 16 6 -0.000000307 0.000000501 0.000000011 17 6 -0.000000564 0.000000395 0.000000412 18 6 -0.000000755 0.000000425 0.000000931 19 6 -0.000001069 0.000000818 0.000000892 20 6 -0.000000894 0.000000905 0.000000592 21 6 -0.000000061 0.000000479 -0.000000242 22 6 0.000000221 -0.000000099 -0.000000232 23 6 0.000000704 -0.000000937 -0.000000622 24 6 0.000000407 -0.000001047 -0.000000141 25 6 0.000000405 -0.000001546 0.000000057 26 6 0.000000765 -0.000002017 -0.000000253 27 6 0.000000689 -0.000002577 0.000000025 28 6 0.000000375 -0.000002521 0.000000466 29 6 0.000000111 -0.000001980 0.000000570 30 6 0.000000081 -0.000001607 0.000000401 31 6 0.000000344 -0.000003007 0.000000708 32 1 -0.000000117 0.000002646 -0.000000808 33 1 -0.000000731 0.000002421 0.000000093 34 1 0.000000078 0.000000364 -0.000000236 35 1 -0.000000898 0.000000032 0.000001157 36 1 -0.000000221 0.000000453 0.000000149 37 1 0.000000951 -0.000001208 -0.000000754 38 1 0.000000985 -0.000001979 -0.000000485 39 1 0.000000930 -0.000002866 -0.000000108 40 1 -0.000000170 -0.000002059 0.000000976 41 1 -0.000000127 -0.000001194 0.000000590 42 1 -0.000000345 0.000001518 -0.000000098 43 1 0.000000140 0.000001473 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000041 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= -6.37D-12 DEPred=-4.15D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.87473409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 -0.00000 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2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 -0.00000 0.00000 0.00000 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D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000023 0.000004 NO Predicted change in Energy=-7.704983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602456 5.320584 7.275778 2 9 0 -1.119136 7.952121 3.828800 3 9 0 3.884907 9.618815 3.853102 4 8 0 3.103362 5.632183 4.900486 5 1 0 3.261680 5.388477 3.966735 6 7 0 5.284383 7.423968 0.958194 7 7 0 4.383072 6.024192 2.473703 8 7 0 4.961322 7.076786 3.091394 9 7 0 2.044157 7.546152 8.476810 10 7 0 -0.357453 9.391261 15.466275 11 6 0 4.599604 6.279306 1.195772 12 6 0 5.489943 7.900205 2.173463 13 6 0 4.931848 7.178698 4.542063 14 6 0 3.527087 6.935582 5.058856 15 6 0 2.413311 8.014045 4.917160 16 6 0 1.054585 7.524883 4.576894 17 6 0 0.110775 8.382505 4.145535 18 6 0 0.345790 9.813752 4.261818 19 6 0 1.634943 10.188193 4.203271 20 6 0 2.660112 9.353698 4.354623 21 6 0 3.056719 7.588211 6.290878 22 6 0 2.273414 6.928331 7.355948 23 6 0 0.972402 5.537709 8.855426 24 6 0 1.307084 6.770669 9.344711 25 6 0 0.949164 7.317498 10.667126 26 6 0 0.335875 6.520281 11.642527 27 6 0 -0.003871 7.049102 12.877460 28 6 0 0.273109 8.393227 13.154177 29 6 0 0.890604 9.198572 12.191380 30 6 0 1.224738 8.659461 10.958054 31 6 0 -0.076180 8.946293 14.435019 32 1 0 4.250928 5.616874 0.416922 33 1 0 5.997901 8.817109 2.434976 34 1 0 0.823163 6.473168 4.691285 35 1 0 -0.477112 10.450500 4.581022 36 1 0 3.682847 8.380585 6.688907 37 1 0 0.394848 4.755538 9.325767 38 1 0 0.127677 5.474572 11.443655 39 1 0 -0.477616 6.429032 13.630013 40 1 0 1.103382 10.238350 12.413122 41 1 0 1.702789 9.273277 10.204015 42 1 0 5.311377 8.158811 4.820309 43 1 0 5.575011 6.403422 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949712 5.274363 0.000000 4 O 2.826981 4.935596 4.195362 0.000000 5 H 3.702350 5.077681 4.277509 0.977930 0.000000 6 N 7.608724 7.037356 3.893119 4.848610 4.157628 7 N 5.593462 5.985607 3.882296 2.771391 1.972511 8 N 5.645821 6.187241 2.863700 2.968453 2.550568 9 N 2.567242 5.636952 5.391007 4.192289 5.145746 10 N 9.353924 11.750834 12.365888 11.736431 12.702748 11 C 6.846059 6.514225 4.327183 4.047520 3.203413 12 C 6.913799 6.813425 2.889800 4.275085 3.806542 13 C 4.691549 6.141769 2.743158 2.421475 2.515026 14 C 3.350696 4.912614 2.963378 1.379665 1.912251 15 C 3.670871 3.696829 2.423448 2.479862 2.918329 16 C 3.527473 2.338213 3.594321 2.807937 3.131739 17 C 4.625893 1.340982 3.982217 4.133981 4.350215 18 C 5.554433 2.408149 3.567969 5.049517 5.307782 19 C 5.756298 3.567239 2.347157 4.837312 5.073411 20 C 5.090952 4.064926 1.349790 3.787363 4.029308 21 C 2.868282 4.861278 3.279024 2.400294 3.206630 22 C 1.743978 4.999831 4.701653 2.897949 3.851569 23 C 1.714468 5.955744 7.082468 4.493492 5.400219 24 C 2.543713 6.140656 6.701856 4.926855 5.886724 25 C 3.989448 7.172399 7.768241 6.382397 7.346025 26 C 4.702340 8.075986 9.103388 7.341854 8.292111 27 C 6.078396 9.161741 10.157020 8.677250 9.634444 28 C 6.764900 9.439045 10.052718 9.151891 10.117765 29 C 6.301481 8.690538 8.869574 8.412643 9.369291 30 C 4.984970 7.537927 7.647038 7.027643 7.982920 31 C 8.198678 10.703645 11.318987 10.583012 11.549214 32 H 7.358403 6.777306 5.287422 4.628119 3.692147 33 H 7.414781 7.303640 2.668062 4.959924 4.646365 34 H 2.935191 2.589152 4.468996 2.439330 2.765483 35 H 6.156489 2.686993 4.499865 6.011492 6.322974 36 H 3.746472 5.605607 3.100940 3.329860 4.066979 37 H 2.445414 6.536585 8.110612 5.261907 6.110528 38 H 4.423786 8.104246 9.429104 7.189757 8.107633 39 H 6.777290 9.939574 11.171137 9.469055 10.413646 40 H 7.129222 9.157348 9.021898 9.036393 9.976020 41 H 4.920206 7.095920 6.724220 6.583813 7.511690 42 H 5.276453 6.509785 2.258741 3.356429 3.550296 43 H 4.720332 6.964688 3.799638 2.590050 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188014 6.619983 6.142708 0.000000 10 N 15.690282 14.234348 13.666889 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192425 14.598429 13 C 3.609509 2.431492 1.454543 4.894488 12.337364 14 C 4.487988 2.871647 2.438827 3.775485 11.376923 15 C 4.925917 3.716175 3.271733 3.609197 10.993529 16 C 5.567438 4.213586 4.203581 4.023562 11.138035 17 C 6.151761 5.158409 5.132633 4.816367 11.375235 18 C 6.404272 5.818743 5.492178 5.078643 11.234452 19 C 5.611584 5.280390 4.688488 5.040929 11.465600 20 C 4.705995 4.194289 3.475003 4.543022 11.514162 21 C 5.781607 4.333150 3.758426 2.409429 9.954671 22 C 7.088219 5.394853 5.043145 1.300228 8.874958 23 C 9.193336 7.252292 7.176651 2.307781 7.766704 24 C 9.304804 7.565030 7.249216 1.377644 6.863799 25 C 10.633382 8.977558 8.575959 2.459426 5.388838 26 C 11.809291 10.034603 9.737882 3.740642 4.831591 27 C 13.045116 11.337278 10.973650 4.879262 3.508944 28 C 13.220981 11.686601 11.179086 5.072663 2.596050 29 C 12.191759 10.803114 10.192275 4.226016 3.509944 30 C 10.862981 9.428888 8.851625 2.840330 4.833520 31 C 14.583482 13.095675 12.551866 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576348 16.185369 33 H 2.151938 3.226384 2.129343 7.331519 14.509821 34 H 5.894275 4.218081 4.477541 4.119748 11.225396 35 H 7.448464 6.903216 6.570959 5.474413 10.937323 36 H 6.026699 4.879636 4.034414 2.564796 9.715332 37 H 10.052082 8.029084 8.068971 3.350892 7.730571 38 H 11.846377 9.943365 9.782202 4.094693 5.635359 39 H 13.955842 12.175937 11.877042 5.844895 3.487277 40 H 12.514667 11.283065 10.572313 4.860817 3.489031 41 H 10.086277 8.803306 8.126008 2.466319 5.652423 42 H 3.931495 3.305285 2.069411 4.941667 12.123991 43 H 4.147423 2.789970 2.085687 5.107591 12.423526 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620607 1.516421 0.000000 15 C 4.651658 4.123893 2.679837 1.556809 0.000000 16 C 5.054761 5.058631 3.892842 2.587049 1.483643 17 C 5.768373 5.749533 4.984890 3.820854 2.456184 18 C 6.323597 5.872410 5.296600 4.363460 2.818344 19 C 5.754447 4.920979 4.476764 3.858977 2.417108 20 C 4.815792 3.857206 3.150641 2.663620 1.473781 21 C 5.482137 4.792810 2.596567 1.471410 1.575566 22 C 6.616658 6.176467 3.879163 2.616941 2.673206 23 C 8.507460 8.404653 6.080720 4.784811 4.870154 24 C 8.802689 8.378482 6.030823 4.829509 4.730003 25 C 10.203436 9.648862 7.307355 6.184193 5.974196 26 C 11.285927 10.868845 8.483694 7.328099 7.195668 27 C 12.579603 12.061589 9.687980 8.579692 8.374978 28 C 12.891496 12.166943 9.866480 8.845752 8.518961 29 C 11.965876 11.099475 8.883895 7.933793 7.525691 30 C 10.599859 9.794768 7.556471 6.563010 6.190450 31 C 14.291727 13.506361 11.228327 10.243971 9.882120 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874138 4.065686 4.433444 34 H 5.149535 5.491330 4.171490 2.767696 2.225735 35 H 7.391334 6.921423 6.321634 5.349447 3.795241 36 H 5.952340 4.887289 2.759252 2.183887 2.210240 37 H 9.278936 9.327613 7.024236 5.724512 5.841907 38 H 11.210033 10.980622 8.579981 7.379444 7.366694 39 H 13.431714 13.001102 10.602600 9.474121 9.315768 40 H 12.398651 11.382419 9.272119 8.418305 7.927982 41 H 9.924911 8.984300 6.846297 5.938480 5.480999 42 H 4.144446 2.665437 1.087237 2.176439 2.903295 43 H 3.897861 3.170908 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636340 3.729878 4.052068 3.624838 2.650156 22 C 3.092662 4.135019 4.649197 4.579706 3.878130 23 C 4.718204 5.569411 6.307014 6.611241 6.137375 24 C 4.833702 5.573204 6.001687 6.182343 5.779594 25 C 6.094673 6.660952 6.900965 7.105814 6.849902 26 C 7.172792 7.728094 8.082198 8.395456 8.157443 27 C 8.381294 8.833890 9.055100 9.369159 9.222078 28 C 8.656472 9.010111 9.005400 9.230125 9.168012 29 C 7.797982 8.124637 7.972028 8.083519 8.035546 30 C 6.483473 6.908548 6.851607 6.937750 6.793200 31 C 10.024054 10.306614 10.218834 10.447915 10.453118 32 H 5.582335 6.220300 6.902689 6.486661 5.656857 33 H 5.540219 6.145986 6.023039 4.903278 3.887647 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331127 36 H 3.478589 4.385025 4.368144 3.693202 2.727970 37 H 5.536815 6.330118 7.157620 7.569117 7.140502 38 H 7.226018 7.856138 8.393738 8.770018 8.468484 39 H 9.247026 9.701422 9.994869 10.366178 10.219191 40 H 8.292874 8.531262 8.197438 8.227194 8.255025 41 H 5.928030 6.327177 6.119091 6.070470 5.927759 42 H 4.310613 5.248964 5.263819 4.244442 2.945135 43 H 4.673816 5.869446 6.282770 5.516591 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539772 1.475097 0.000000 26 C 6.097837 4.721792 3.023003 2.507170 1.401102 27 C 7.282919 5.973919 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207902 4.267766 2.792788 29 C 6.488547 5.517931 4.953503 3.764531 2.421821 30 C 5.127013 4.131791 3.772274 2.485396 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309965 7.333523 9.053361 9.471160 10.902313 33 H 5.002871 6.454087 8.788190 8.598611 9.772761 34 H 2.964927 3.067707 4.270530 4.687970 6.036509 35 H 4.858423 5.260350 6.671367 6.278316 6.992183 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292684 4.840139 2.723320 2.734307 2.161993 39 H 8.227887 6.868869 5.068894 4.654641 3.406431 40 H 6.951305 6.156315 5.896641 4.634809 3.406415 41 H 4.470484 3.733078 4.038146 2.675450 2.146507 42 H 2.751661 4.144004 6.479124 6.199315 7.343159 43 H 3.081663 4.108576 6.086777 6.124491 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244606 13.629704 12.757672 11.381151 33 H 11.050473 12.173437 12.159530 11.018957 9.769891 34 H 6.968460 8.247978 8.695385 7.980213 6.649325 35 H 8.122341 8.979106 8.848401 7.832977 6.838907 36 H 6.261095 7.325498 7.309322 6.224382 4.934135 37 H 2.912933 4.246639 5.282455 5.310185 4.312041 38 H 1.084622 2.133599 3.386086 3.874187 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393635 3.873880 3.394396 2.148219 1.083456 42 H 8.601341 9.716018 9.741275 8.657773 7.390749 43 H 8.486294 9.700882 9.954393 9.052066 7.739536 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092845 5.545538 6.112520 0.000000 35 H 9.976204 7.940909 7.014219 4.185934 0.000000 36 H 8.628590 6.877398 4.862710 3.975742 5.102253 37 H 6.624859 9.745705 9.765938 4.961061 7.463613 38 H 4.587228 11.773287 11.260034 6.861151 8.498315 39 H 2.673161 14.057186 13.151580 9.032985 9.902345 40 H 2.673733 13.235327 11.204447 8.595457 7.992795 41 H 4.601418 10.754045 8.888984 6.245362 6.144582 42 H 11.049369 5.193824 2.567972 4.796051 6.230225 43 H 11.315240 4.804195 3.524028 4.760385 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609975 2.252519 0.000000 39 H 8.324480 4.699820 2.461206 0.000000 40 H 6.547638 6.332062 4.958371 4.300149 0.000000 41 H 4.132011 4.784558 4.295095 4.957959 2.484111 42 H 2.488564 7.486900 8.828624 10.682484 8.926506 43 H 3.233024 6.967312 8.513273 10.567534 9.494120 41 42 43 41 H 0.000000 42 H 6.576339 0.000000 43 H 7.116915 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637127 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972639961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000027 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1969 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3331 325. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000616 -0.000000312 -0.000000663 2 9 -0.000000416 0.000000242 0.000000427 3 9 -0.000000901 0.000001422 0.000000468 4 8 0.000000419 0.000001177 -0.000000838 5 1 0.000000272 0.000001247 -0.000000678 6 7 -0.000000347 0.000002912 -0.000000514 7 7 0.000000135 0.000002281 -0.000000700 8 7 -0.000000146 0.000002039 -0.000000489 9 7 0.000000142 -0.000000542 0.000000023 10 7 0.000000334 -0.000003394 0.000000897 11 6 -0.000000338 0.000002333 -0.000000571 12 6 -0.000000626 0.000002193 -0.000000070 13 6 -0.000000106 0.000001615 -0.000000644 14 6 -0.000000301 0.000000183 -0.000000173 15 6 -0.000000060 0.000001470 0.000000305 16 6 0.000000020 0.000000456 0.000000152 17 6 -0.000000528 -0.000000224 0.000000504 18 6 -0.000000765 0.000000957 0.000000752 19 6 -0.000000494 0.000000585 0.000000972 20 6 -0.000000996 0.000000670 0.000000526 21 6 -0.000000025 0.000000564 -0.000000636 22 6 0.000000136 -0.000000100 -0.000000077 23 6 0.000000685 -0.000000986 -0.000000603 24 6 0.000000435 -0.000000949 -0.000000140 25 6 0.000000435 -0.000001575 -0.000000089 26 6 0.000000638 -0.000002029 -0.000000170 27 6 0.000000558 -0.000002600 0.000000024 28 6 0.000000398 -0.000002476 0.000000440 29 6 0.000000239 -0.000002030 0.000000531 30 6 0.000000161 -0.000001505 0.000000518 31 6 0.000000351 -0.000003088 0.000000659 32 1 -0.000000142 0.000002604 -0.000000843 33 1 -0.000000682 0.000002368 0.000000071 34 1 0.000000030 0.000000449 -0.000000245 35 1 -0.000001112 0.000000058 0.000001170 36 1 -0.000000233 0.000000350 0.000000253 37 1 0.000000953 -0.000001218 -0.000000719 38 1 0.000000901 -0.000001962 -0.000000529 39 1 0.000000863 -0.000002808 -0.000000152 40 1 -0.000000094 -0.000002105 0.000001024 41 1 -0.000000054 -0.000001251 0.000000630 42 1 -0.000000427 0.000001411 -0.000000095 43 1 0.000000074 0.000001569 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000117 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= 4.14D-11 DEPred=-7.70D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.32807254D-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: 0.14196 0.85804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23988 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 -0.00000 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3.07840 D55 -2.46150 0.00000 0.00000 -0.00000 0.00000 -2.46150 D56 0.53125 0.00000 0.00000 -0.00000 -0.00000 0.53125 D57 1.25642 0.00000 -0.00000 -0.00000 -0.00000 1.25642 D58 -2.03401 -0.00000 -0.00000 -0.00000 -0.00000 -2.03402 D59 -0.19847 -0.00000 -0.00000 -0.00000 -0.00000 -0.19847 D60 -2.55351 -0.00000 -0.00000 -0.00000 -0.00000 -2.55351 D61 2.32443 -0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 -0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 -0.00000 0.00000 -0.02027 D66 2.91968 0.00000 0.00000 -0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 -0.00000 -0.00000 -0.00000 -2.82713 D68 0.52388 -0.00000 -0.00000 -0.00000 -0.00000 0.52388 D69 0.51188 -0.00000 -0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 -0.00000 -0.00000 -0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 -0.00000 0.00000 0.00000 0.00000 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0.01756 D91 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D92 -3.12485 -0.00000 -0.00000 0.00000 -0.00000 -3.12485 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D95 -0.00581 0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 0.00000 3.12852 D100 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 -0.00000 0.00000 -0.00000 -3.14032 D103 3.13568 0.00000 0.00000 -0.00000 0.00000 3.13568 D104 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.416316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602461 5.320584 7.275781 2 9 0 -1.119139 7.952101 3.828794 3 9 0 3.884896 9.618815 3.853094 4 8 0 3.103365 5.632184 4.900487 5 1 0 3.261684 5.388478 3.966737 6 7 0 5.284392 7.423971 0.958196 7 7 0 4.383072 6.024200 2.473704 8 7 0 4.961323 7.076793 3.091395 9 7 0 2.044155 7.546155 8.476810 10 7 0 -0.357445 9.391260 15.466279 11 6 0 4.599608 6.279312 1.195773 12 6 0 5.489949 7.900209 2.173464 13 6 0 4.931846 7.178707 4.542064 14 6 0 3.527085 6.935585 5.058856 15 6 0 2.413306 8.014045 4.917160 16 6 0 1.054583 7.524876 4.576895 17 6 0 0.110769 8.382491 4.145528 18 6 0 0.345778 9.813741 4.261803 19 6 0 1.634930 10.188185 4.203259 20 6 0 2.660102 9.353696 4.354616 21 6 0 3.056716 7.588214 6.290877 22 6 0 2.273413 6.928333 7.355948 23 6 0 0.972408 5.537708 8.855430 24 6 0 1.307085 6.770670 9.344713 25 6 0 0.949165 7.317499 10.667128 26 6 0 0.335847 6.520290 11.642518 27 6 0 -0.003897 7.049111 12.877451 28 6 0 0.273114 8.393227 13.154180 29 6 0 0.890637 9.198563 12.191394 30 6 0 1.224769 8.659453 10.958067 31 6 0 -0.076174 8.946292 14.435023 32 1 0 4.250932 5.616880 0.416924 33 1 0 5.997910 8.817111 2.434979 34 1 0 0.823163 6.473161 4.691291 35 1 0 -0.477129 10.450487 4.581000 36 1 0 3.682842 8.380589 6.688906 37 1 0 0.394860 4.755533 9.325773 38 1 0 0.127623 5.474589 11.443636 39 1 0 -0.477665 6.429047 13.629995 40 1 0 1.103438 10.238335 12.413146 41 1 0 1.702841 9.273263 10.204037 42 1 0 5.311369 8.158822 4.820309 43 1 0 5.575012 6.403435 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949713 5.274362 0.000000 4 O 2.826982 4.935594 4.195361 0.000000 5 H 3.702351 5.077676 4.277506 0.977930 0.000000 6 N 7.608728 7.037362 3.893118 4.848612 4.157631 7 N 5.593462 5.985599 3.882287 2.771390 1.972511 8 N 5.645823 6.187240 2.863696 2.968454 2.550570 9 N 2.567242 5.636957 5.391011 4.192290 5.145746 10 N 9.353924 11.750848 12.365893 11.736431 12.702749 11 C 6.846061 6.514222 4.327176 4.047521 3.203415 12 C 6.913803 6.813432 2.889802 4.275088 3.806545 13 C 4.691549 6.141767 2.743157 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670872 3.696830 2.423448 2.479863 2.918330 16 C 3.527473 2.338213 3.594321 2.807936 3.131738 17 C 4.625895 1.340982 3.982216 4.133979 4.350211 18 C 5.554438 2.408149 3.567968 5.049517 5.307779 19 C 5.756301 3.567239 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861279 3.279025 2.400294 3.206630 22 C 1.743978 4.999833 4.701655 2.897950 3.851570 23 C 1.714468 5.955748 7.082470 4.493493 5.400220 24 C 2.543713 6.140660 6.701859 4.926856 5.886725 25 C 3.989448 7.172406 7.768245 6.382398 7.346026 26 C 4.702340 8.075974 9.103391 7.341857 8.292113 27 C 6.078396 9.161733 10.157023 8.677253 9.634446 28 C 6.764900 9.439057 10.052723 9.151892 10.117766 29 C 6.301482 8.690567 8.869580 8.412643 9.369291 30 C 4.984971 7.537957 7.647045 7.027642 7.982919 31 C 8.198678 10.703658 11.318992 10.583013 11.549215 32 H 7.358404 6.777298 5.287413 4.628119 3.692147 33 H 7.414785 7.303653 2.668072 4.959928 4.646368 34 H 2.935188 2.589151 4.468996 2.439329 2.765483 35 H 6.156496 2.686992 4.499865 6.011493 6.322971 36 H 3.746471 5.605611 3.100945 3.329860 4.066978 37 H 2.445413 6.536590 8.110614 5.261907 6.110529 38 H 4.423786 8.104215 9.429106 7.189762 8.107637 39 H 6.777290 9.939554 11.171139 9.469059 10.413649 40 H 7.129223 9.157391 9.021906 9.036391 9.976019 41 H 4.920207 7.095969 6.724229 6.583811 7.511688 42 H 5.276451 6.509783 2.258740 3.356428 3.550296 43 H 4.720331 6.964686 3.799636 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619982 6.142709 0.000000 10 N 15.690285 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192428 14.598431 13 C 3.609509 2.431492 1.454543 4.894487 12.337361 14 C 4.487991 2.871645 2.438828 3.775485 11.376923 15 C 4.925923 3.716172 3.271735 3.609197 10.993530 16 C 5.567445 4.213583 4.203583 4.023562 11.138039 17 C 6.151765 5.158401 5.132633 4.816372 11.375247 18 C 6.404274 5.818734 5.492176 5.078653 11.234469 19 C 5.611585 5.280380 4.688485 5.040936 11.465613 20 C 4.705997 4.194282 3.475001 4.543026 11.514168 21 C 5.781609 4.333148 3.758426 2.409430 9.954671 22 C 7.088222 5.394852 5.043146 1.300228 8.874958 23 C 9.193340 7.252292 7.176652 2.307781 7.766705 24 C 9.304807 7.565030 7.249217 1.377644 6.863799 25 C 10.633386 8.977557 8.575960 2.459426 5.388838 26 C 11.809296 10.034605 9.737886 3.740644 4.831591 27 C 13.045120 11.337279 10.973654 4.879263 3.508944 28 C 13.220983 11.686600 11.179086 5.072663 2.596050 29 C 12.191760 10.803111 10.192271 4.226014 3.509945 30 C 10.862982 9.428884 8.851621 2.840328 4.833520 31 C 14.583484 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129343 7.331524 14.509824 34 H 5.894285 4.218081 4.477545 4.119744 11.225396 35 H 7.448465 6.903207 6.570958 5.474427 10.937348 36 H 6.026701 4.879633 4.034413 2.564796 9.715331 37 H 10.052085 8.029084 8.068971 3.350892 7.730572 38 H 11.846384 9.943370 9.782211 4.094696 5.635359 39 H 13.955847 12.175940 11.877048 5.844897 3.487276 40 H 12.514667 11.283060 10.572306 4.860815 3.489032 41 H 10.086277 8.803301 8.126000 2.466315 5.652424 42 H 3.931495 3.305284 2.069411 4.941665 12.123986 43 H 4.147422 2.789973 2.085687 5.107589 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620611 1.516422 0.000000 15 C 4.651659 4.123901 2.679837 1.556810 0.000000 16 C 5.054762 5.058639 3.892841 2.587049 1.483643 17 C 5.768370 5.749540 4.984888 3.820853 2.456185 18 C 6.323591 5.872415 5.296600 4.363461 2.818346 19 C 5.754440 4.920983 4.476763 3.858978 2.417108 20 C 4.815788 3.857212 3.150640 2.663621 1.473781 21 C 5.482137 4.792813 2.596566 1.471410 1.575565 22 C 6.616659 6.176471 3.879162 2.616941 2.673206 23 C 8.507461 8.404657 6.080720 4.784810 4.870154 24 C 8.802690 8.378485 6.030822 4.829510 4.730003 25 C 10.203437 9.648865 7.307353 6.184193 5.974196 26 C 11.285930 10.868851 8.483700 7.328102 7.195664 27 C 12.579605 12.061594 9.687984 8.579694 8.374975 28 C 12.891497 12.166945 9.866478 8.845752 8.518961 29 C 11.965876 11.099474 8.883887 7.933791 7.525696 30 C 10.599859 9.794767 7.556463 6.563008 6.190455 31 C 14.291727 13.506363 11.228324 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065692 4.433455 34 H 5.149540 5.491340 4.171491 2.767695 2.225735 35 H 7.391327 6.921428 6.321634 5.349450 3.795243 36 H 5.952339 4.887291 2.759250 2.183887 2.210240 37 H 9.278938 9.327617 7.024235 5.724512 5.841908 38 H 11.210037 10.980631 8.579992 7.379449 7.366687 39 H 13.431716 13.001109 10.602608 9.474124 9.315762 40 H 12.398650 11.382416 9.272106 8.418301 7.927990 41 H 9.924910 8.984296 6.846282 5.938476 5.481009 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170906 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624841 2.650158 22 C 3.092661 4.135021 4.649203 4.579711 3.878132 23 C 4.718204 5.569415 6.307022 6.611246 6.137377 24 C 4.833702 5.573209 6.001697 6.182349 5.779597 25 C 6.094674 6.660959 6.900977 7.105823 6.849906 26 C 7.172782 7.728085 8.082194 8.395454 8.157442 27 C 8.381287 8.833885 9.055100 9.369160 9.222078 28 C 8.656475 9.010121 9.005416 9.230136 9.168017 29 C 7.797994 8.124662 7.972060 8.083541 8.035557 30 C 6.483486 6.908574 6.851639 6.937773 6.793211 31 C 10.024058 10.306625 10.218851 10.447927 10.453124 32 H 5.582334 6.220293 6.902678 6.486650 5.656850 33 H 5.540231 6.145999 6.023052 4.903290 3.887659 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385029 4.368152 3.693209 2.727975 37 H 5.536816 6.330123 7.157629 7.569123 7.140505 38 H 7.225999 7.856116 8.393721 8.770007 8.468478 39 H 9.247013 9.701408 9.994860 10.366173 10.219188 40 H 8.292893 8.531298 8.197482 8.227226 8.255040 41 H 5.928055 6.327219 6.119141 6.070506 5.927778 42 H 4.310611 5.248961 5.263818 4.244440 2.945133 43 H 4.673815 5.869444 6.282770 5.516590 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282921 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127012 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309963 7.333523 9.053362 9.471160 10.902314 33 H 5.002876 6.454092 8.788194 8.598615 9.772765 34 H 2.964924 3.067703 4.270526 4.687966 6.036506 35 H 4.858430 5.260360 6.671379 6.278330 6.992201 36 H 1.085505 2.130842 4.485784 3.910162 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292688 4.840142 2.723317 2.734307 2.161993 39 H 8.227890 6.868870 5.068893 4.654641 3.406431 40 H 6.951303 6.156314 5.896644 4.634809 3.406415 41 H 4.470480 3.733076 4.038149 2.675450 2.146507 42 H 2.751659 4.144002 6.479122 6.199313 7.343156 43 H 3.081661 4.108575 6.086776 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757672 11.381152 33 H 11.050481 12.173444 12.159533 11.018956 9.769891 34 H 6.968447 8.247967 8.695384 7.980221 6.649334 35 H 8.122340 8.979109 8.848423 7.833020 6.838950 36 H 6.261099 7.325501 7.309321 6.224377 4.934129 37 H 2.912930 4.246637 5.282456 5.310188 4.312044 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601345 9.716020 9.741271 8.657762 7.390738 43 H 8.486302 9.700887 9.954388 9.052051 7.739521 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092844 5.545541 6.112532 0.000000 35 H 9.976229 7.940897 7.014232 4.185934 0.000000 36 H 8.628589 6.877396 4.862714 3.975741 5.102264 37 H 6.624860 9.745706 9.765942 4.961059 7.463627 38 H 4.587228 11.773287 11.260046 6.861128 8.498297 39 H 2.673160 14.057187 13.151590 9.032969 9.902338 40 H 2.673733 13.235328 11.204443 8.595471 7.992853 41 H 4.601418 10.754045 8.888980 6.245380 6.144646 42 H 11.049364 5.193823 2.567973 4.796050 6.230225 43 H 11.315235 4.804197 3.524023 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609983 2.252510 0.000000 39 H 8.324485 4.699817 2.461205 0.000000 40 H 6.547630 6.332067 4.958371 4.300149 0.000000 41 H 4.131999 4.784563 4.295095 4.957959 2.484111 42 H 2.488561 7.486898 8.828635 10.682491 8.926490 43 H 3.233020 6.967310 8.513291 10.567545 9.494098 41 42 43 41 H 0.000000 42 H 6.576320 0.000000 43 H 7.116890 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637127 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969384252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000023 -0.000018 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2083 268. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2870 554. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000602 -0.000000272 -0.000000692 2 9 -0.000000392 0.000000181 0.000000425 3 9 -0.000000839 0.000001435 0.000000513 4 8 0.000000331 0.000000996 -0.000000759 5 1 0.000000284 0.000001230 -0.000000798 6 7 -0.000000494 0.000002756 -0.000000391 7 7 0.000000019 0.000002073 -0.000000758 8 7 -0.000000214 0.000001994 -0.000000397 9 7 0.000000155 -0.000000573 0.000000005 10 7 0.000000340 -0.000003430 0.000000832 11 6 -0.000000254 0.000002430 -0.000000619 12 6 -0.000000525 0.000002338 -0.000000175 13 6 -0.000000150 0.000001501 -0.000000425 14 6 -0.000000049 0.000000781 -0.000000361 15 6 -0.000000189 0.000000842 0.000000167 16 6 -0.000000202 0.000000508 0.000000084 17 6 -0.000000453 0.000000283 0.000000464 18 6 -0.000000801 0.000000468 0.000000873 19 6 -0.000000797 0.000000744 0.000000919 20 6 -0.000000758 0.000000909 0.000000501 21 6 -0.000000091 0.000000450 -0.000000203 22 6 0.000000215 -0.000000119 -0.000000176 23 6 0.000000713 -0.000000904 -0.000000585 24 6 0.000000421 -0.000001003 -0.000000139 25 6 0.000000430 -0.000001527 0.000000002 26 6 0.000000729 -0.000001982 -0.000000220 27 6 0.000000669 -0.000002501 0.000000052 28 6 0.000000392 -0.000002576 0.000000379 29 6 0.000000117 -0.000002025 0.000000615 30 6 0.000000094 -0.000001621 0.000000438 31 6 0.000000345 -0.000003004 0.000000724 32 1 -0.000000112 0.000002645 -0.000000844 33 1 -0.000000718 0.000002437 0.000000064 34 1 0.000000068 0.000000385 -0.000000242 35 1 -0.000000973 0.000000091 0.000001194 36 1 -0.000000217 0.000000453 0.000000155 37 1 0.000000931 -0.000001237 -0.000000749 38 1 0.000000960 -0.000002006 -0.000000498 39 1 0.000000922 -0.000002853 -0.000000128 40 1 -0.000000158 -0.000002070 0.000000981 41 1 -0.000000114 -0.000001193 0.000000594 42 1 -0.000000365 0.000001462 -0.000000106 43 1 0.000000126 0.000001506 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 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= -3.64D-11 DEPred=-6.42D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.53484946D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 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0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13568 -0.00000 0.00000 0.00000 0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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=-1.041454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602463 5.320583 7.275782 2 9 0 -1.119141 7.952093 3.828793 3 9 0 3.884890 9.618815 3.853089 4 8 0 3.103367 5.632184 4.900488 5 1 0 3.261685 5.388479 3.966737 6 7 0 5.284397 7.423972 0.958196 7 7 0 4.383071 6.024205 2.473704 8 7 0 4.961324 7.076796 3.091395 9 7 0 2.044155 7.546155 8.476810 10 7 0 -0.357442 9.391260 15.466281 11 6 0 4.599610 6.279315 1.195773 12 6 0 5.489954 7.900210 2.173465 13 6 0 4.931845 7.178711 4.542064 14 6 0 3.527085 6.935585 5.058856 15 6 0 2.413304 8.014045 4.917160 16 6 0 1.054581 7.524873 4.576895 17 6 0 0.110767 8.382486 4.145527 18 6 0 0.345772 9.813736 4.261799 19 6 0 1.634924 10.188182 4.203255 20 6 0 2.660097 9.353695 4.354613 21 6 0 3.056714 7.588215 6.290876 22 6 0 2.273412 6.928334 7.355949 23 6 0 0.972409 5.537708 8.855431 24 6 0 1.307086 6.770670 9.344713 25 6 0 0.949165 7.317499 10.667128 26 6 0 0.335836 6.520294 11.642514 27 6 0 -0.003907 7.049115 12.877448 28 6 0 0.273116 8.393227 13.154181 29 6 0 0.890650 9.198560 12.191400 30 6 0 1.224781 8.659450 10.958072 31 6 0 -0.076171 8.946292 14.435025 32 1 0 4.250933 5.616883 0.416924 33 1 0 5.997918 8.817110 2.434980 34 1 0 0.823164 6.473158 4.691294 35 1 0 -0.477136 10.450481 4.580994 36 1 0 3.682841 8.380591 6.688906 37 1 0 0.394863 4.755532 9.325774 38 1 0 0.127602 5.474595 11.443629 39 1 0 -0.477684 6.429054 13.629988 40 1 0 1.103460 10.238329 12.413154 41 1 0 1.702861 9.273257 10.204046 42 1 0 5.311365 8.158827 4.820309 43 1 0 5.575013 6.403441 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826983 4.935593 4.195360 0.000000 5 H 3.702352 5.077675 4.277504 0.977930 0.000000 6 N 7.608730 7.037368 3.893117 4.848614 4.157633 7 N 5.593462 5.985596 3.882281 2.771390 1.972511 8 N 5.645824 6.187242 2.863694 2.968455 2.550571 9 N 2.567242 5.636957 5.391013 4.192291 5.145747 10 N 9.353925 11.750851 12.365896 11.736432 12.702750 11 C 6.846062 6.514222 4.327171 4.047521 3.203415 12 C 6.913805 6.813438 2.889804 4.275090 3.806547 13 C 4.691549 6.141767 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918330 16 C 3.527472 2.338213 3.594320 2.807936 3.131738 17 C 4.625894 1.340982 3.982216 4.133979 4.350210 18 C 5.554439 2.408149 3.567968 5.049518 5.307778 19 C 5.756301 3.567239 2.347157 4.837311 5.073406 20 C 5.090954 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743978 4.999833 4.701657 2.897950 3.851570 23 C 1.714468 5.955747 7.082471 4.493493 5.400221 24 C 2.543713 6.140661 6.701861 4.926857 5.886726 25 C 3.989448 7.172407 7.768247 6.382399 7.346027 26 C 4.702340 8.075967 9.103393 7.341859 8.292114 27 C 6.078396 9.161728 10.157025 8.677254 9.634447 28 C 6.764901 9.439059 10.052726 9.151893 10.117766 29 C 6.301482 8.690577 8.869584 8.412643 9.369291 30 C 4.984971 7.537967 7.647048 7.027642 7.982919 31 C 8.198679 10.703661 11.318995 10.583013 11.549215 32 H 7.358405 6.777297 5.287407 4.628119 3.692147 33 H 7.414788 7.303663 2.668079 4.959930 4.646370 34 H 2.935185 2.589151 4.468995 2.439329 2.765483 35 H 6.156497 2.686991 4.499865 6.011494 6.322971 36 H 3.746470 5.605612 3.100948 3.329860 4.066978 37 H 2.445413 6.536590 8.110616 5.261908 6.110530 38 H 4.423786 8.104202 9.429107 7.189764 8.107639 39 H 6.777290 9.939545 11.171141 9.469061 10.413650 40 H 7.129223 9.157406 9.021911 9.036391 9.976019 41 H 4.920207 7.095986 6.724233 6.583810 7.511688 42 H 5.276451 6.509781 2.258740 3.356428 3.550296 43 H 4.720332 6.964686 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619981 6.142709 0.000000 10 N 15.690286 14.234345 13.666887 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337359 14 C 4.487993 2.871644 2.438829 3.775485 11.376923 15 C 4.925927 3.716171 3.271736 3.609197 10.993530 16 C 5.567451 4.213581 4.203585 4.023561 11.138040 17 C 6.151771 5.158398 5.132634 4.816373 11.375250 18 C 6.404278 5.818730 5.492177 5.078656 11.234474 19 C 5.611588 5.280376 4.688485 5.040938 11.465617 20 C 4.705999 4.194278 3.475001 4.543027 11.514170 21 C 5.781611 4.333146 3.758426 2.409430 9.954671 22 C 7.088224 5.394852 5.043147 1.300228 8.874959 23 C 9.193342 7.252292 7.176653 2.307781 7.766705 24 C 9.304809 7.565029 7.249218 1.377644 6.863799 25 C 10.633387 8.977557 8.575960 2.459426 5.388838 26 C 11.809299 10.034605 9.737888 3.740645 4.831591 27 C 13.045123 11.337279 10.973655 4.879264 3.508944 28 C 13.220985 11.686599 11.179085 5.072663 2.596050 29 C 12.191761 10.803109 10.192269 4.226014 3.509945 30 C 10.862984 9.428882 8.851619 2.840327 4.833520 31 C 14.583486 13.095672 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331526 14.509826 34 H 5.894291 4.218081 4.477547 4.119742 11.225395 35 H 7.448469 6.903203 6.570959 5.474431 10.937355 36 H 6.026702 4.879632 4.034412 2.564796 9.715331 37 H 10.052088 8.029085 8.068972 3.350892 7.730573 38 H 11.846388 9.943372 9.782215 4.094697 5.635359 39 H 13.955850 12.175941 11.877050 5.844898 3.487276 40 H 12.514668 11.283057 10.572303 4.860814 3.489032 41 H 10.086277 8.803298 8.125996 2.466314 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123983 43 H 4.147421 2.789976 2.085687 5.107588 12.423518 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516422 0.000000 15 C 4.651660 4.123905 2.679837 1.556811 0.000000 16 C 5.054763 5.058645 3.892841 2.587048 1.483643 17 C 5.768370 5.749546 4.984888 3.820853 2.456185 18 C 6.323589 5.872421 5.296599 4.363462 2.818346 19 C 5.754438 4.920988 4.476762 3.858978 2.417108 20 C 4.815786 3.857216 3.150640 2.663621 1.473780 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176473 3.879162 2.616941 2.673206 23 C 8.507463 8.404659 6.080720 4.784810 4.870154 24 C 8.802691 8.378487 6.030822 4.829510 4.730003 25 C 10.203437 9.648867 7.307353 6.184193 5.974196 26 C 11.285931 10.868854 8.483702 7.328103 7.195662 27 C 12.579606 12.061597 9.687985 8.579695 8.374974 28 C 12.891497 12.166947 9.866477 8.845752 8.518962 29 C 11.965876 11.099474 8.883883 7.933790 7.525697 30 C 10.599858 9.794768 7.556459 6.563007 6.190457 31 C 14.291728 13.506365 11.228323 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419906 33 H 3.151397 1.080335 2.874138 4.065695 4.433462 34 H 5.149542 5.491345 4.171491 2.767694 2.225735 35 H 7.391326 6.921433 6.321635 5.349451 3.795243 36 H 5.952338 4.887293 2.759249 2.183887 2.210240 37 H 9.278940 9.327619 7.024235 5.724512 5.841908 38 H 11.210039 10.980636 8.579997 7.379451 7.366684 39 H 13.431718 13.001113 10.602610 9.474126 9.315760 40 H 12.398649 11.382415 9.272101 8.418300 7.927993 41 H 9.924909 8.984295 6.846276 5.938474 5.481013 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729879 4.052074 3.624842 2.650158 22 C 3.092660 4.135021 4.649205 4.579712 3.878133 23 C 4.718203 5.569415 6.307024 6.611247 6.137378 24 C 4.833701 5.573210 6.001699 6.182351 5.779598 25 C 6.094674 6.660960 6.900980 7.105825 6.849907 26 C 7.172778 7.728080 8.082191 8.395452 8.157442 27 C 8.381283 8.833881 9.055099 9.369159 9.222078 28 C 8.656475 9.010123 9.005420 9.230139 9.168019 29 C 7.797998 8.124670 7.972070 8.083548 8.035561 30 C 6.483491 6.908582 6.851650 6.937781 6.793216 31 C 10.024058 10.306628 10.218856 10.447930 10.453126 32 H 5.582334 6.220291 6.902675 6.486646 5.656847 33 H 5.540239 6.146008 6.023062 4.903300 3.887667 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478590 4.385030 4.368155 3.693211 2.727977 37 H 5.536816 6.330123 7.157631 7.569124 7.140506 38 H 7.225992 7.856106 8.393713 8.770002 8.468476 39 H 9.247008 9.701401 9.994855 10.366169 10.219187 40 H 8.292900 8.531310 8.197498 8.227237 8.255046 41 H 5.928063 6.327234 6.119159 6.070519 5.927785 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097841 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421822 30 C 5.127011 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309962 7.333522 9.053363 9.471160 10.902314 33 H 5.002879 6.454095 8.788197 8.598618 9.772768 34 H 2.964923 3.067701 4.270524 4.687964 6.036504 35 H 4.858432 5.260362 6.671381 6.278334 6.992205 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292690 4.840143 2.723316 2.734308 2.161993 39 H 8.227891 6.868871 5.068892 4.654641 3.406431 40 H 6.951302 6.156313 5.896644 4.634809 3.406415 41 H 4.470479 3.733075 4.038149 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199312 7.343154 43 H 3.081660 4.108574 6.086775 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757672 11.381152 33 H 11.050485 12.173448 12.159535 11.018957 9.769892 34 H 6.968441 8.247963 8.695383 7.980223 6.649337 35 H 8.122337 8.979108 8.848429 7.833033 6.838964 36 H 6.261100 7.325502 7.309321 6.224375 4.934126 37 H 2.912928 4.246636 5.282456 5.310189 4.312045 38 H 1.084621 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601346 9.716021 9.741269 8.657756 7.390733 43 H 8.486305 9.700889 9.954386 9.052045 7.739515 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092843 5.545543 6.112540 0.000000 35 H 9.976235 7.940893 7.014242 4.185934 0.000000 36 H 8.628589 6.877395 4.862717 3.975740 5.102268 37 H 6.624861 9.745707 9.765945 4.961057 7.463629 38 H 4.587227 11.773288 11.260052 6.861119 8.498288 39 H 2.673160 14.057187 13.151595 9.032963 9.902332 40 H 2.673733 13.235327 11.204443 8.595477 7.992873 41 H 4.601418 10.754045 8.888980 6.245387 6.144668 42 H 11.049362 5.193823 2.567973 4.796049 6.230224 43 H 11.315232 4.804199 3.524019 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609986 2.252507 0.000000 39 H 8.324487 4.699816 2.461205 0.000000 40 H 6.547627 6.332068 4.958371 4.300149 0.000000 41 H 4.131995 4.784564 4.295095 4.957959 2.484111 42 H 2.488559 7.486897 8.828639 10.682493 8.926482 43 H 3.233017 6.967310 8.513298 10.567550 9.494089 41 42 43 41 H 0.000000 42 H 6.576311 0.000000 43 H 7.116879 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968250181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 325. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000592 -0.000000284 -0.000000700 2 9 -0.000000437 0.000000156 0.000000408 3 9 -0.000000862 0.000001417 0.000000543 4 8 0.000000289 0.000000852 -0.000000743 5 1 0.000000276 0.000001239 -0.000000819 6 7 -0.000000515 0.000002759 -0.000000386 7 7 0.000000017 0.000002054 -0.000000706 8 7 -0.000000247 0.000001962 -0.000000499 9 7 0.000000164 -0.000000555 -0.000000002 10 7 0.000000349 -0.000003450 0.000000809 11 6 -0.000000254 0.000002385 -0.000000627 12 6 -0.000000523 0.000002388 -0.000000057 13 6 -0.000000114 0.000001455 -0.000000387 14 6 0.000000037 0.000001070 -0.000000410 15 6 -0.000000315 0.000000633 0.000000071 16 6 -0.000000190 0.000000476 0.000000108 17 6 -0.000000435 0.000000405 0.000000457 18 6 -0.000000778 0.000000369 0.000000913 19 6 -0.000000868 0.000000757 0.000000869 20 6 -0.000000641 0.000001031 0.000000502 21 6 -0.000000084 0.000000417 -0.000000004 22 6 0.000000234 -0.000000100 -0.000000194 23 6 0.000000706 -0.000000935 -0.000000571 24 6 0.000000456 -0.000001004 -0.000000233 25 6 0.000000425 -0.000001521 0.000000031 26 6 0.000000720 -0.000002021 -0.000000165 27 6 0.000000728 -0.000002368 0.000000086 28 6 0.000000376 -0.000002554 0.000000433 29 6 0.000000017 -0.000002083 0.000000744 30 6 0.000000089 -0.000001562 0.000000434 31 6 0.000000382 -0.000003038 0.000000577 32 1 -0.000000101 0.000002658 -0.000000870 33 1 -0.000000746 0.000002449 0.000000026 34 1 0.000000077 0.000000391 -0.000000250 35 1 -0.000000951 0.000000127 0.000001206 36 1 -0.000000230 0.000000476 0.000000103 37 1 0.000000932 -0.000001245 -0.000000763 38 1 0.000000971 -0.000002021 -0.000000503 39 1 0.000000937 -0.000002876 -0.000000147 40 1 -0.000000164 -0.000002080 0.000000947 41 1 -0.000000121 -0.000001184 0.000000577 42 1 -0.000000335 0.000001470 -0.000000105 43 1 0.000000135 0.000001484 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000027 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= 2.59D-11 DEPred=-1.04D-12 R=-2.49D+01 Trust test=-2.49D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.34609818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70605882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 0.00000 0.00000 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1.18585 D78 -1.96861 0.00000 0.00000 -0.00000 -0.00000 -1.96861 D79 -2.74629 0.00000 0.00000 -0.00000 -0.00000 -2.74630 D80 0.38243 0.00000 0.00000 -0.00000 -0.00000 0.38243 D81 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D83 -3.12599 0.00000 0.00000 0.00001 0.00001 -3.12598 D84 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D85 -3.01276 0.00000 0.00000 0.00004 0.00004 -3.01272 D86 0.12965 0.00000 0.00000 0.00004 0.00004 0.12969 D87 0.13717 0.00000 0.00000 0.00004 0.00004 0.13722 D88 -3.00360 0.00000 0.00000 0.00004 0.00004 -3.00355 D89 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D90 0.01756 0.00000 0.00000 0.00000 0.00000 0.01756 D91 0.00732 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D93 3.13498 -0.00000 0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00581 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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=-9.454644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602455 5.320585 7.275777 2 9 0 -1.119138 7.952122 3.828802 3 9 0 3.884905 9.618814 3.853098 4 8 0 3.103361 5.632183 4.900485 5 1 0 3.261680 5.388477 3.966735 6 7 0 5.284386 7.423966 0.958194 7 7 0 4.383074 6.024192 2.473703 8 7 0 4.961323 7.076786 3.091394 9 7 0 2.044158 7.546153 8.476810 10 7 0 -0.357453 9.391260 15.466275 11 6 0 4.599606 6.279304 1.195772 12 6 0 5.489944 7.900204 2.173463 13 6 0 4.931847 7.178699 4.542063 14 6 0 3.527086 6.935583 5.058855 15 6 0 2.413311 8.014046 4.917159 16 6 0 1.054584 7.524884 4.576894 17 6 0 0.110774 8.382505 4.145536 18 6 0 0.345789 9.813753 4.261818 19 6 0 1.634942 10.188193 4.203271 20 6 0 2.660111 9.353698 4.354621 21 6 0 3.056719 7.588212 6.290877 22 6 0 2.273413 6.928332 7.355947 23 6 0 0.972401 5.537710 8.855426 24 6 0 1.307085 6.770669 9.344711 25 6 0 0.949164 7.317498 10.667126 26 6 0 0.335875 6.520281 11.642527 27 6 0 -0.003871 7.049102 12.877459 28 6 0 0.273110 8.393226 13.154177 29 6 0 0.890605 9.198571 12.191381 30 6 0 1.224739 8.659461 10.958054 31 6 0 -0.076180 8.946292 14.435019 32 1 0 4.250932 5.616871 0.416923 33 1 0 5.997902 8.817108 2.434976 34 1 0 0.823162 6.473168 4.691286 35 1 0 -0.477113 10.450501 4.581024 36 1 0 3.682846 8.380586 6.688906 37 1 0 0.394847 4.755539 9.325766 38 1 0 0.127677 5.474572 11.443654 39 1 0 -0.477617 6.429031 13.630012 40 1 0 1.103383 10.238349 12.413123 41 1 0 1.702790 9.273277 10.204016 42 1 0 5.311375 8.158813 4.820308 43 1 0 5.575011 6.403424 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949712 5.274363 0.000000 4 O 2.826981 4.935597 4.195361 0.000000 5 H 3.702350 5.077683 4.277508 0.977930 0.000000 6 N 7.608724 7.037361 3.893119 4.848609 4.157628 7 N 5.593462 5.985611 3.882295 2.771391 1.972511 8 N 5.645821 6.187244 2.863699 2.968453 2.550568 9 N 2.567242 5.636952 5.391010 4.192289 5.145746 10 N 9.353924 11.750832 12.365891 11.736431 12.702748 11 C 6.846058 6.514231 4.327182 4.047520 3.203413 12 C 6.913799 6.813429 2.889800 4.275085 3.806542 13 C 4.691549 6.141770 2.743158 2.421475 2.515026 14 C 3.350696 4.912614 2.963378 1.379665 1.912251 15 C 3.670871 3.696829 2.423447 2.479862 2.918330 16 C 3.527472 2.338214 3.594321 2.807937 3.131741 17 C 4.625891 1.340982 3.982217 4.133981 4.350217 18 C 5.554431 2.408150 3.567968 5.049517 5.307784 19 C 5.756297 3.567239 2.347157 4.837312 5.073411 20 C 5.090952 4.064926 1.349790 3.787362 4.029308 21 C 2.868282 4.861277 3.279025 2.400294 3.206630 22 C 1.743978 4.999830 4.701654 2.897949 3.851569 23 C 1.714468 5.955742 7.082469 4.493492 5.400219 24 C 2.543713 6.140654 6.701857 4.926855 5.886724 25 C 3.989448 7.172398 7.768243 6.382397 7.346025 26 C 4.702340 8.075984 9.103390 7.341854 8.292111 27 C 6.078396 9.161739 10.157022 8.677250 9.634444 28 C 6.764900 9.439043 10.052721 9.151891 10.117765 29 C 6.301481 8.690536 8.869577 8.412643 9.369291 30 C 4.984970 7.537926 7.647041 7.027643 7.982920 31 C 8.198678 10.703643 11.318990 10.583012 11.549214 32 H 7.358402 6.777312 5.287421 4.628119 3.692146 33 H 7.414781 7.303643 2.668062 4.959924 4.646365 34 H 2.935190 2.589152 4.468995 2.439330 2.765484 35 H 6.156487 2.686993 4.499865 6.011492 6.322975 36 H 3.746472 5.605607 3.100942 3.329860 4.066979 37 H 2.445414 6.536582 8.110613 5.261906 6.110528 38 H 4.423786 8.104244 9.429106 7.189756 8.107633 39 H 6.777290 9.939571 11.171139 9.469055 10.413646 40 H 7.129222 9.157347 9.021902 9.036393 9.976020 41 H 4.920206 7.095920 6.724223 6.583814 7.511690 42 H 5.276453 6.509785 2.258742 3.356428 3.550296 43 H 4.720332 6.964689 3.799638 2.590051 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188015 6.619983 6.142708 0.000000 10 N 15.690284 14.234348 13.666889 7.617400 0.000000 11 C 1.354849 1.321014 2.088108 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192425 14.598430 13 C 3.609509 2.431491 1.454543 4.894487 12.337363 14 C 4.487988 2.871647 2.438827 3.775485 11.376923 15 C 4.925918 3.716176 3.271734 3.609198 10.993530 16 C 5.567441 4.213589 4.203583 4.023562 11.138035 17 C 6.151765 5.158412 5.132635 4.816367 11.375234 18 C 6.404277 5.818746 5.492179 5.078644 11.234451 19 C 5.611587 5.280391 4.688489 5.040930 11.465601 20 C 4.705996 4.194290 3.475003 4.543023 11.514163 21 C 5.781608 4.333150 3.758426 2.409430 9.954671 22 C 7.088219 5.394853 5.043145 1.300228 8.874958 23 C 9.193337 7.252291 7.176651 2.307781 7.766704 24 C 9.304804 7.565030 7.249216 1.377644 6.863798 25 C 10.633383 8.977558 8.575959 2.459426 5.388838 26 C 11.809292 10.034602 9.737882 3.740642 4.831591 27 C 13.045117 11.337278 10.973650 4.879262 3.508944 28 C 13.220982 11.686601 11.179086 5.072663 2.596050 29 C 12.191760 10.803114 10.192276 4.226016 3.509944 30 C 10.862982 9.428888 8.851625 2.840330 4.833520 31 C 14.583483 13.095675 12.551866 6.477383 1.157842 32 H 2.150951 2.100884 3.128706 8.576348 16.185370 33 H 2.151938 3.226384 2.129343 7.331519 14.509822 34 H 5.894278 4.218083 4.477542 4.119748 11.225395 35 H 7.448468 6.903219 6.570961 5.474413 10.937322 36 H 6.026700 4.879636 4.034414 2.564796 9.715332 37 H 10.052082 8.029084 8.068971 3.350892 7.730571 38 H 11.846377 9.943365 9.782202 4.094693 5.635359 39 H 13.955842 12.175937 11.877042 5.844895 3.487277 40 H 12.514669 11.283065 10.572314 4.860817 3.489031 41 H 10.086278 8.803307 8.126008 2.466320 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123991 43 H 4.147422 2.789970 2.085687 5.107590 12.423525 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620607 1.516421 0.000000 15 C 4.651660 4.123894 2.679837 1.556809 0.000000 16 C 5.054764 5.058633 3.892842 2.587049 1.483643 17 C 5.768378 5.749536 4.984890 3.820854 2.456184 18 C 6.323601 5.872413 5.296600 4.363460 2.818344 19 C 5.754450 4.920981 4.476763 3.858977 2.417108 20 C 4.815793 3.857208 3.150641 2.663620 1.473781 21 C 5.482138 4.792810 2.596567 1.471410 1.575566 22 C 6.616658 6.176468 3.879162 2.616941 2.673207 23 C 8.507460 8.404654 6.080720 4.784810 4.870154 24 C 8.802689 8.378482 6.030822 4.829510 4.730003 25 C 10.203436 9.648862 7.307354 6.184193 5.974196 26 C 11.285927 10.868845 8.483694 7.328099 7.195668 27 C 12.579603 12.061589 9.687980 8.579692 8.374978 28 C 12.891497 12.166944 9.866480 8.845752 8.518961 29 C 11.965877 11.099476 8.883895 7.933793 7.525692 30 C 10.599860 9.794769 7.556471 6.563011 6.190450 31 C 14.291727 13.506362 11.228326 10.243971 9.882121 32 H 1.080276 3.135951 4.463152 4.879599 5.419909 33 H 3.151397 1.080335 2.874138 4.065687 4.433445 34 H 5.149537 5.491332 4.171491 2.767696 2.225735 35 H 7.391339 6.921426 6.321634 5.349447 3.795241 36 H 5.952340 4.887290 2.759252 2.183887 2.210240 37 H 9.278936 9.327614 7.024236 5.724512 5.841907 38 H 11.210033 10.980622 8.579980 7.379444 7.366694 39 H 13.431714 13.001102 10.602600 9.474121 9.315768 40 H 12.398652 11.382420 9.272119 8.418305 7.927983 41 H 9.924912 8.984300 6.846297 5.938481 5.481000 42 H 4.144445 2.665437 1.087237 2.176438 2.903294 43 H 3.897861 3.170908 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636340 3.729877 4.052068 3.624838 2.650156 22 C 3.092661 4.135018 4.649196 4.579706 3.878131 23 C 4.718203 5.569409 6.307013 6.611240 6.137375 24 C 4.833701 5.573203 6.001687 6.182343 5.779595 25 C 6.094673 6.660951 6.900965 7.105815 6.849903 26 C 7.172791 7.728093 8.082197 8.395456 8.157444 27 C 8.381293 8.833889 9.055100 9.369160 9.222079 28 C 8.656471 9.010110 9.005399 9.230126 9.168013 29 C 7.797982 8.124636 7.972028 8.083520 8.035547 30 C 6.483473 6.908547 6.851607 6.937751 6.793202 31 C 10.024054 10.306613 10.218834 10.447916 10.453119 32 H 5.582339 6.220305 6.902693 6.486664 5.656858 33 H 5.540221 6.145988 6.023042 4.903280 3.887648 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331127 36 H 3.478589 4.385024 4.368143 3.693202 2.727971 37 H 5.536813 6.330116 7.157618 7.569116 7.140502 38 H 7.226017 7.856137 8.393737 8.770018 8.468485 39 H 9.247025 9.701420 9.994868 10.366178 10.219192 40 H 8.292874 8.531262 8.197439 8.227196 8.255027 41 H 5.928031 6.327177 6.119092 6.070471 5.927762 42 H 4.310613 5.248963 5.263818 4.244441 2.945134 43 H 4.673816 5.869446 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864835 3.587337 2.539772 1.475097 0.000000 26 C 6.097837 4.721792 3.023003 2.507170 1.401102 27 C 7.282920 5.973919 4.406151 3.778418 2.421960 28 C 7.449927 6.306076 5.207902 4.267766 2.792788 29 C 6.488548 5.517931 4.953503 3.764531 2.421821 30 C 5.127013 4.131791 3.772274 2.485396 1.400516 31 C 8.830996 7.726967 6.621920 5.705962 4.230996 32 H 6.309965 7.333523 9.053361 9.471160 10.902314 33 H 5.002871 6.454088 8.788190 8.598611 9.772762 34 H 2.964927 3.067707 4.270529 4.687969 6.036508 35 H 4.858422 5.260349 6.671366 6.278315 6.992182 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292684 4.840139 2.723320 2.734307 2.161993 39 H 8.227887 6.868869 5.068894 4.654641 3.406431 40 H 6.951305 6.156315 5.896641 4.634809 3.406415 41 H 4.470484 3.733079 4.038146 2.675450 2.146507 42 H 2.751661 4.144003 6.479124 6.199315 7.343158 43 H 3.081662 4.108575 6.086776 6.124489 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244606 13.629705 12.757673 11.381152 33 H 11.050473 12.173438 12.159531 11.018958 9.769892 34 H 6.968459 8.247977 8.695384 7.980213 6.649325 35 H 8.122340 8.979105 8.848399 7.832976 6.838907 36 H 6.261095 7.325498 7.309322 6.224383 4.934135 37 H 2.912933 4.246638 5.282454 5.310185 4.312041 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601340 9.716017 9.741275 8.657772 7.390749 43 H 8.486293 9.700880 9.954391 9.052064 7.739534 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450361 4.167248 0.000000 34 H 10.092844 5.545541 6.112522 0.000000 35 H 9.976203 7.940914 7.014222 4.185935 0.000000 36 H 8.628590 6.877399 4.862711 3.975742 5.102252 37 H 6.624859 9.745704 9.765938 4.961059 7.463611 38 H 4.587228 11.773286 11.260034 6.861150 8.498314 39 H 2.673161 14.057186 13.151581 9.032984 9.902344 40 H 2.673733 13.235329 11.204448 8.595457 7.992794 41 H 4.601417 10.754046 8.888985 6.245363 6.144581 42 H 11.049369 5.193824 2.567972 4.796051 6.230224 43 H 11.315238 4.804195 3.524028 4.760385 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559221 0.000000 38 H 6.609975 2.252519 0.000000 39 H 8.324480 4.699820 2.461206 0.000000 40 H 6.547639 6.332062 4.958371 4.300149 0.000000 41 H 4.132011 4.784558 4.295095 4.957959 2.484111 42 H 2.488564 7.486900 8.828623 10.682484 8.926506 43 H 3.233022 6.967312 8.513272 10.567533 9.494118 41 42 43 41 H 0.000000 42 H 6.576339 0.000000 43 H 7.116913 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637127 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972403983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000032 0.000025 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2776 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2373 1522. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000623 -0.000000276 -0.000000624 2 9 -0.000000189 0.000000290 0.000000489 3 9 -0.000000540 0.000001488 0.000000334 4 8 0.000000381 0.000001054 -0.000000758 5 1 0.000000291 0.000001293 -0.000000731 6 7 -0.000000456 0.000002728 -0.000000110 7 7 -0.000000168 0.000001820 -0.000000822 8 7 -0.000000065 0.000002141 -0.000000209 9 7 0.000000176 -0.000000505 -0.000000050 10 7 0.000000345 -0.000003402 0.000000882 11 6 -0.000000078 0.000002746 -0.000000777 12 6 -0.000000537 0.000002324 -0.000000800 13 6 -0.000000089 0.000001573 -0.000000470 14 6 -0.000000306 0.000000114 -0.000000125 15 6 -0.000000064 0.000001273 0.000000450 16 6 -0.000000188 0.000000453 0.000000032 17 6 -0.000000634 0.000000059 0.000000406 18 6 -0.000000718 0.000000807 0.000000856 19 6 -0.000000989 0.000000643 0.000000954 20 6 -0.000001072 0.000000775 0.000000629 21 6 -0.000000014 0.000000562 -0.000000544 22 6 0.000000114 -0.000000086 -0.000000162 23 6 0.000000666 -0.000001023 -0.000000597 24 6 0.000000407 -0.000001001 -0.000000127 25 6 0.000000395 -0.000001604 -0.000000010 26 6 0.000000666 -0.000002038 -0.000000213 27 6 0.000000552 -0.000002858 -0.000000100 28 6 0.000000402 -0.000002438 0.000000452 29 6 0.000000318 -0.000001925 0.000000368 30 6 0.000000171 -0.000001508 0.000000468 31 6 0.000000284 -0.000002990 0.000000882 32 1 -0.000000146 0.000002623 -0.000000735 33 1 -0.000000690 0.000002346 0.000000124 34 1 0.000000049 0.000000396 -0.000000224 35 1 -0.000000977 -0.000000021 0.000001103 36 1 -0.000000204 0.000000373 0.000000221 37 1 0.000000980 -0.000001192 -0.000000734 38 1 0.000000913 -0.000001914 -0.000000512 39 1 0.000000852 -0.000002820 -0.000000104 40 1 -0.000000100 -0.000002067 0.000001043 41 1 -0.000000068 -0.000001250 0.000000641 42 1 -0.000000378 0.000001524 -0.000000093 43 1 0.000000088 0.000001514 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000109 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= 2.41D-11 DEPred=-9.45D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.59949812D-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: 0.18005 0.81995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23988 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45708 0.00000 -0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 -0.00000 -0.00000 0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 0.00000 -0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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3.07840 D55 -2.46150 0.00000 0.00000 -0.00000 0.00000 -2.46150 D56 0.53125 -0.00000 -0.00000 -0.00000 -0.00000 0.53125 D57 1.25643 0.00000 -0.00000 -0.00000 -0.00000 1.25642 D58 -2.03401 -0.00000 -0.00000 -0.00000 -0.00001 -2.03402 D59 -0.19847 -0.00000 -0.00000 -0.00000 -0.00000 -0.19847 D60 -2.55350 -0.00000 -0.00000 -0.00000 -0.00000 -2.55351 D61 2.32443 -0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 -0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 -0.00000 -0.00000 -0.00000 3.13609 D64 -0.20715 -0.00000 -0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 0.00000 -0.00000 0.00000 -0.00000 2.91968 D67 -2.82713 -0.00000 -0.00000 0.00000 -0.00000 -2.82713 D68 0.52388 -0.00000 -0.00000 0.00000 -0.00000 0.52388 D69 0.51188 -0.00000 -0.00000 0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 -0.00000 0.00000 -0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 -0.00000 0.00000 -0.27672 D72 2.63959 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.01756 D91 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D92 -3.12485 -0.00000 -0.00000 0.00000 -0.00000 -3.12485 D93 3.13498 0.00000 0.00000 -0.00000 0.00000 3.13498 D94 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D95 -0.00581 0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 0.00000 3.12852 D100 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14032 0.00000 -0.00000 0.00000 0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D104 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.403156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602461 5.320584 7.275781 2 9 0 -1.119141 7.952098 3.828794 3 9 0 3.884893 9.618814 3.853091 4 8 0 3.103365 5.632184 4.900487 5 1 0 3.261684 5.388479 3.966737 6 7 0 5.284395 7.423970 0.958196 7 7 0 4.383072 6.024202 2.473704 8 7 0 4.961324 7.076794 3.091395 9 7 0 2.044155 7.546155 8.476810 10 7 0 -0.357443 9.391259 15.466280 11 6 0 4.599610 6.279312 1.195773 12 6 0 5.489952 7.900209 2.173465 13 6 0 4.931845 7.178709 4.542064 14 6 0 3.527084 6.935585 5.058856 15 6 0 2.413305 8.014045 4.917160 16 6 0 1.054581 7.524875 4.576895 17 6 0 0.110768 8.382489 4.145528 18 6 0 0.345775 9.813740 4.261801 19 6 0 1.634927 10.188184 4.203256 20 6 0 2.660100 9.353696 4.354614 21 6 0 3.056715 7.588215 6.290876 22 6 0 2.273412 6.928334 7.355948 23 6 0 0.972408 5.537708 8.855430 24 6 0 1.307086 6.770670 9.344713 25 6 0 0.949165 7.317499 10.667128 26 6 0 0.335843 6.520292 11.642517 27 6 0 -0.003900 7.049112 12.877450 28 6 0 0.273115 8.393227 13.154181 29 6 0 0.890642 9.198562 12.191397 30 6 0 1.224774 8.659452 10.958069 31 6 0 -0.076172 8.946292 14.435024 32 1 0 4.250934 5.616880 0.416925 33 1 0 5.997914 8.817110 2.434979 34 1 0 0.823163 6.473160 4.691292 35 1 0 -0.477132 10.450485 4.580998 36 1 0 3.682841 8.380590 6.688906 37 1 0 0.394861 4.755534 9.325773 38 1 0 0.127616 5.474591 11.443633 39 1 0 -0.477671 6.429049 13.629993 40 1 0 1.103447 10.238332 12.413150 41 1 0 1.702849 9.273261 10.204041 42 1 0 5.311367 8.158825 4.820309 43 1 0 5.575012 6.403438 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826982 4.935593 4.195360 0.000000 5 H 3.702351 5.077676 4.277505 0.977930 0.000000 6 N 7.608729 7.037366 3.893117 4.848613 4.157632 7 N 5.593462 5.985599 3.882284 2.771390 1.972511 8 N 5.645823 6.187242 2.863695 2.968455 2.550570 9 N 2.567242 5.636957 5.391013 4.192290 5.145747 10 N 9.353924 11.750850 12.365896 11.736432 12.702749 11 C 6.846061 6.514224 4.327174 4.047521 3.203415 12 C 6.913804 6.813436 2.889803 4.275089 3.806546 13 C 4.691549 6.141768 2.743156 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918330 16 C 3.527472 2.338213 3.594320 2.807936 3.131738 17 C 4.625894 1.340982 3.982216 4.133979 4.350212 18 C 5.554438 2.408149 3.567968 5.049518 5.307779 19 C 5.756300 3.567239 2.347157 4.837311 5.073406 20 C 5.090954 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279026 2.400295 3.206630 22 C 1.743978 4.999833 4.701656 2.897950 3.851570 23 C 1.714468 5.955747 7.082471 4.493493 5.400220 24 C 2.543713 6.140660 6.701860 4.926856 5.886725 25 C 3.989448 7.172407 7.768247 6.382398 7.346027 26 C 4.702340 8.075971 9.103393 7.341858 8.292113 27 C 6.078396 9.161732 10.157025 8.677253 9.634446 28 C 6.764900 9.439058 10.052725 9.151892 10.117766 29 C 6.301482 8.690571 8.869583 8.412643 9.369291 30 C 4.984971 7.537961 7.647048 7.027642 7.982920 31 C 8.198678 10.703660 11.318995 10.583013 11.549215 32 H 7.358404 6.777300 5.287410 4.628119 3.692147 33 H 7.414787 7.303658 2.668075 4.959929 4.646369 34 H 2.935186 2.589151 4.468995 2.439329 2.765484 35 H 6.156496 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100947 3.329860 4.066978 37 H 2.445413 6.536590 8.110615 5.261907 6.110529 38 H 4.423786 8.104210 9.429107 7.189762 8.107637 39 H 6.777290 9.939551 11.171141 9.469059 10.413649 40 H 7.129223 9.157397 9.021910 9.036391 9.976019 41 H 4.920207 7.095976 6.724232 6.583811 7.511688 42 H 5.276451 6.509782 2.258740 3.356428 3.550296 43 H 4.720331 6.964687 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619982 6.142709 0.000000 10 N 15.690286 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192429 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487992 2.871645 2.438828 3.775485 11.376923 15 C 4.925925 3.716172 3.271736 3.609197 10.993531 16 C 5.567449 4.213583 4.203585 4.023562 11.138039 17 C 6.151769 5.158401 5.132634 4.816373 11.375248 18 C 6.404277 5.818733 5.492177 5.078655 11.234472 19 C 5.611587 5.280379 4.688486 5.040937 11.465616 20 C 4.705999 4.194281 3.475001 4.543027 11.514170 21 C 5.781610 4.333147 3.758426 2.409430 9.954671 22 C 7.088223 5.394852 5.043146 1.300228 8.874959 23 C 9.193341 7.252292 7.176652 2.307781 7.766705 24 C 9.304808 7.565029 7.249217 1.377644 6.863799 25 C 10.633387 8.977557 8.575960 2.459426 5.388838 26 C 11.809297 10.034605 9.737887 3.740644 4.831591 27 C 13.045122 11.337279 10.973654 4.879264 3.508944 28 C 13.220984 11.686600 11.179085 5.072663 2.596050 29 C 12.191761 10.803110 10.192271 4.226014 3.509945 30 C 10.862983 9.428884 8.851620 2.840328 4.833520 31 C 14.583485 13.095673 12.551865 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129342 7.331525 14.509825 34 H 5.894289 4.218082 4.477547 4.119743 11.225395 35 H 7.448468 6.903206 6.570959 5.474429 10.937352 36 H 6.026702 4.879633 4.034413 2.564796 9.715331 37 H 10.052087 8.029084 8.068972 3.350892 7.730572 38 H 11.846385 9.943370 9.782212 4.094697 5.635359 39 H 13.955849 12.175940 11.877049 5.844897 3.487276 40 H 12.514668 11.283059 10.572306 4.860815 3.489031 41 H 10.086278 8.803300 8.125999 2.466315 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123985 43 H 4.147421 2.789974 2.085687 5.107588 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516422 0.000000 15 C 4.651660 4.123903 2.679837 1.556810 0.000000 16 C 5.054764 5.058642 3.892842 2.587048 1.483643 17 C 5.768372 5.749544 4.984888 3.820853 2.456185 18 C 6.323592 5.872419 5.296600 4.363461 2.818346 19 C 5.754440 4.920986 4.476762 3.858978 2.417108 20 C 4.815788 3.857214 3.150640 2.663621 1.473780 21 C 5.482137 4.792814 2.596565 1.471410 1.575565 22 C 6.616659 6.176472 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080719 4.784810 4.870154 24 C 8.802691 8.378486 6.030822 4.829510 4.730003 25 C 10.203437 9.648866 7.307353 6.184193 5.974196 26 C 11.285930 10.868852 8.483700 7.328102 7.195664 27 C 12.579605 12.061595 9.687984 8.579694 8.374975 28 C 12.891497 12.166946 9.866477 8.845752 8.518962 29 C 11.965877 11.099475 8.883885 7.933791 7.525697 30 C 10.599859 9.794768 7.556461 6.563008 6.190456 31 C 14.291728 13.506364 11.228323 10.243971 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065693 4.433458 34 H 5.149542 5.491343 4.171491 2.767694 2.225735 35 H 7.391328 6.921431 6.321634 5.349450 3.795243 36 H 5.952339 4.887292 2.759250 2.183887 2.210240 37 H 9.278939 9.327618 7.024235 5.724512 5.841908 38 H 11.210037 10.980633 8.579994 7.379450 7.366686 39 H 13.431717 13.001111 10.602608 9.474125 9.315762 40 H 12.398650 11.382416 9.272104 8.418301 7.927991 41 H 9.924910 8.984296 6.846279 5.938475 5.481011 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897864 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052073 3.624842 2.650158 22 C 3.092660 4.135021 4.649204 4.579711 3.878133 23 C 4.718204 5.569415 6.307023 6.611246 6.137378 24 C 4.833702 5.573209 6.001698 6.182351 5.779598 25 C 6.094674 6.660960 6.900979 7.105825 6.849907 26 C 7.172781 7.728084 8.082194 8.395454 8.157443 27 C 8.381286 8.833884 9.055101 9.369161 9.222079 28 C 8.656475 9.010122 9.005418 9.230139 9.168019 29 C 7.797996 8.124665 7.972065 8.083545 8.035559 30 C 6.483488 6.908577 6.851644 6.937777 6.793214 31 C 10.024058 10.306627 10.218854 10.447930 10.453126 32 H 5.582336 6.220294 6.902679 6.486650 5.656850 33 H 5.540235 6.146003 6.023057 4.903294 3.887663 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385030 4.368153 3.693210 2.727976 37 H 5.536816 6.330123 7.157630 7.569124 7.140506 38 H 7.225997 7.856112 8.393719 8.770006 8.468478 39 H 9.247011 9.701405 9.994859 10.366173 10.219189 40 H 8.292896 8.531303 8.197489 8.227231 8.255044 41 H 5.928058 6.327225 6.119149 6.070512 5.927782 42 H 4.310611 5.248960 5.263817 4.244439 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449928 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127012 4.131790 3.772276 2.485396 1.400516 31 C 8.830996 7.726967 6.621921 5.705962 4.230996 32 H 6.309963 7.333523 9.053363 9.471161 10.902314 33 H 5.002877 6.454094 8.788195 8.598616 9.772766 34 H 2.964923 3.067702 4.270525 4.687965 6.036505 35 H 4.858430 5.260361 6.671380 6.278332 6.992204 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292689 4.840142 2.723317 2.734307 2.161993 39 H 8.227890 6.868870 5.068892 4.654641 3.406431 40 H 6.951303 6.156313 5.896644 4.634809 3.406415 41 H 4.470480 3.733076 4.038149 2.675450 2.146507 42 H 2.751658 4.144001 6.479121 6.199312 7.343155 43 H 3.081661 4.108574 6.086775 6.124488 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244607 13.629705 12.757673 11.381152 33 H 11.050482 12.173446 12.159534 11.018957 9.769892 34 H 6.968445 8.247965 8.695383 7.980222 6.649335 35 H 8.122340 8.979110 8.848427 7.833026 6.838957 36 H 6.261099 7.325502 7.309321 6.224377 4.934128 37 H 2.912929 4.246637 5.282456 5.310188 4.312044 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601345 9.716020 9.741270 8.657759 7.390735 43 H 8.486302 9.700887 9.954386 9.052048 7.739518 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092844 5.545544 6.112536 0.000000 35 H 9.976232 7.940898 7.014237 4.185934 0.000000 36 H 8.628589 6.877396 4.862715 3.975740 5.102266 37 H 6.624860 9.745707 9.765943 4.961058 7.463628 38 H 4.587228 11.773288 11.260048 6.861125 8.498295 39 H 2.673160 14.057187 13.151592 9.032966 9.902336 40 H 2.673733 13.235328 11.204444 8.595473 7.992862 41 H 4.601418 10.754046 8.888980 6.245383 6.144655 42 H 11.049363 5.193823 2.567973 4.796049 6.230224 43 H 11.315233 4.804198 3.524021 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609984 2.252509 0.000000 39 H 8.324486 4.699817 2.461205 0.000000 40 H 6.547629 6.332067 4.958371 4.300149 0.000000 41 H 4.131998 4.784563 4.295095 4.957959 2.484111 42 H 2.488560 7.486897 8.828636 10.682491 8.926487 43 H 3.233018 6.967310 8.513293 10.567546 9.494094 41 42 43 41 H 0.000000 42 H 6.576316 0.000000 43 H 7.116885 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968556729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000026 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1958 68. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2032 756. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000599 -0.000000288 -0.000000706 2 9 -0.000000386 0.000000178 0.000000425 3 9 -0.000000857 0.000001419 0.000000527 4 8 0.000000308 0.000000933 -0.000000723 5 1 0.000000285 0.000001215 -0.000000848 6 7 -0.000000500 0.000002742 -0.000000447 7 7 0.000000032 0.000002122 -0.000000704 8 7 -0.000000258 0.000001906 -0.000000446 9 7 0.000000120 -0.000000574 0.000000063 10 7 0.000000342 -0.000003435 0.000000828 11 6 -0.000000250 0.000002413 -0.000000617 12 6 -0.000000533 0.000002367 -0.000000066 13 6 -0.000000140 0.000001471 -0.000000423 14 6 0.000000021 0.000001002 -0.000000368 15 6 -0.000000250 0.000000713 0.000000099 16 6 -0.000000206 0.000000505 0.000000089 17 6 -0.000000453 0.000000382 0.000000455 18 6 -0.000000804 0.000000404 0.000000894 19 6 -0.000000890 0.000000739 0.000000909 20 6 -0.000000646 0.000000969 0.000000502 21 6 -0.000000056 0.000000411 -0.000000114 22 6 0.000000209 -0.000000116 -0.000000223 23 6 0.000000705 -0.000000883 -0.000000544 24 6 0.000000439 -0.000000996 -0.000000164 25 6 0.000000430 -0.000001538 0.000000001 26 6 0.000000733 -0.000001985 -0.000000217 27 6 0.000000689 -0.000002513 0.000000032 28 6 0.000000385 -0.000002548 0.000000412 29 6 0.000000101 -0.000002035 0.000000620 30 6 0.000000098 -0.000001614 0.000000426 31 6 0.000000350 -0.000003004 0.000000706 32 1 -0.000000107 0.000002652 -0.000000859 33 1 -0.000000720 0.000002451 0.000000035 34 1 0.000000066 0.000000370 -0.000000239 35 1 -0.000000948 0.000000097 0.000001190 36 1 -0.000000216 0.000000459 0.000000132 37 1 0.000000938 -0.000001238 -0.000000764 38 1 0.000000961 -0.000002002 -0.000000496 39 1 0.000000923 -0.000002867 -0.000000126 40 1 -0.000000158 -0.000002060 0.000000971 41 1 -0.000000122 -0.000001192 0.000000598 42 1 -0.000000349 0.000001460 -0.000000107 43 1 0.000000114 0.000001510 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000017 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= -4.55D-11 DEPred=-6.40D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.91572262D-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: 0.95980 0.04020 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 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 -0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 -0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.631833D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602460 5.320585 7.275780 2 9 0 -1.119142 7.952099 3.828797 3 9 0 3.884892 9.618814 3.853088 4 8 0 3.103365 5.632184 4.900487 5 1 0 3.261684 5.388479 3.966736 6 7 0 5.284398 7.423968 0.958196 7 7 0 4.383072 6.024202 2.473704 8 7 0 4.961325 7.076794 3.091395 9 7 0 2.044155 7.546155 8.476810 10 7 0 -0.357444 9.391259 15.466280 11 6 0 4.599611 6.279311 1.195773 12 6 0 5.489954 7.900207 2.173465 13 6 0 4.931845 7.178709 4.542064 14 6 0 3.527084 6.935586 5.058855 15 6 0 2.413305 8.014045 4.917159 16 6 0 1.054581 7.524876 4.576895 17 6 0 0.110767 8.382490 4.145530 18 6 0 0.345775 9.813740 4.261804 19 6 0 1.634927 10.188185 4.203258 20 6 0 2.660100 9.353696 4.354614 21 6 0 3.056715 7.588215 6.290876 22 6 0 2.273412 6.928334 7.355948 23 6 0 0.972407 5.537709 8.855429 24 6 0 1.307085 6.770670 9.344712 25 6 0 0.949165 7.317499 10.667128 26 6 0 0.335845 6.520291 11.642517 27 6 0 -0.003899 7.049112 12.877450 28 6 0 0.273115 8.393226 13.154181 29 6 0 0.890641 9.198562 12.191396 30 6 0 1.224772 8.659452 10.958069 31 6 0 -0.076173 8.946291 14.435024 32 1 0 4.250935 5.616879 0.416925 33 1 0 5.997916 8.817109 2.434979 34 1 0 0.823163 6.473160 4.691292 35 1 0 -0.477131 10.450486 4.581002 36 1 0 3.682841 8.380590 6.688906 37 1 0 0.394859 4.755534 9.325772 38 1 0 0.127618 5.474590 11.443634 39 1 0 -0.477669 6.429048 13.629993 40 1 0 1.103445 10.238333 12.413149 41 1 0 1.702847 9.273261 10.204040 42 1 0 5.311366 8.158826 4.820309 43 1 0 5.575012 6.403439 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826983 4.935594 4.195360 0.000000 5 H 3.702352 5.077678 4.277504 0.977930 0.000000 6 N 7.608729 7.037371 3.893117 4.848613 4.157632 7 N 5.593462 5.985601 3.882283 2.771390 1.972511 8 N 5.645823 6.187244 2.863695 2.968454 2.550570 9 N 2.567242 5.636955 5.391014 4.192290 5.145747 10 N 9.353924 11.750846 12.365898 11.736432 12.702750 11 C 6.846061 6.514228 4.327173 4.047521 3.203415 12 C 6.913804 6.813440 2.889804 4.275089 3.806546 13 C 4.691549 6.141768 2.743157 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918330 16 C 3.527471 2.338213 3.594320 2.807937 3.131739 17 C 4.625892 1.340982 3.982215 4.133980 4.350213 18 C 5.554436 2.408149 3.567968 5.049518 5.307780 19 C 5.756299 3.567239 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279027 2.400295 3.206630 22 C 1.743979 4.999831 4.701657 2.897950 3.851570 23 C 1.714468 5.955744 7.082472 4.493493 5.400220 24 C 2.543713 6.140658 6.701862 4.926856 5.886726 25 C 3.989448 7.172404 7.768248 6.382398 7.346027 26 C 4.702340 8.075969 9.103394 7.341857 8.292113 27 C 6.078396 9.161729 10.157026 8.677253 9.634446 28 C 6.764900 9.439055 10.052727 9.151892 10.117766 29 C 6.301482 8.690567 8.869585 8.412643 9.369291 30 C 4.984971 7.537957 7.647050 7.027643 7.982920 31 C 8.198678 10.703656 11.318997 10.583013 11.549215 32 H 7.358404 6.777304 5.287409 4.628118 3.692146 33 H 7.414787 7.303662 2.668077 4.959929 4.646369 34 H 2.935186 2.589151 4.468995 2.439329 2.765484 35 H 6.156494 2.686992 4.499865 6.011494 6.322972 36 H 3.746471 5.605610 3.100949 3.329860 4.066978 37 H 2.445413 6.536586 8.110616 5.261907 6.110529 38 H 4.423786 8.104209 9.429109 7.189762 8.107637 39 H 6.777290 9.939549 11.171143 9.469059 10.413649 40 H 7.129223 9.157393 9.021912 9.036392 9.976020 41 H 4.920207 7.095971 6.724234 6.583811 7.511689 42 H 5.276451 6.509782 2.258741 3.356428 3.550296 43 H 4.720332 6.964688 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619982 6.142709 0.000000 10 N 15.690287 14.234346 13.666888 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192430 14.598433 13 C 3.609509 2.431492 1.454543 4.894486 12.337360 14 C 4.487992 2.871645 2.438828 3.775485 11.376923 15 C 4.925926 3.716172 3.271736 3.609198 10.993531 16 C 5.567451 4.213584 4.203586 4.023561 11.138039 17 C 6.151773 5.158403 5.132636 4.816371 11.375246 18 C 6.404282 5.818735 5.492179 5.078653 11.234469 19 C 5.611591 5.280380 4.688487 5.040936 11.465614 20 C 4.706001 4.194280 3.475002 4.543027 11.514170 21 C 5.781611 4.333147 3.758426 2.409430 9.954672 22 C 7.088224 5.394852 5.043146 1.300228 8.874959 23 C 9.193342 7.252291 7.176652 2.307781 7.766705 24 C 9.304809 7.565029 7.249217 1.377644 6.863799 25 C 10.633387 8.977557 8.575960 2.459426 5.388838 26 C 11.809298 10.034604 9.737887 3.740644 4.831591 27 C 13.045122 11.337279 10.973654 4.879263 3.508944 28 C 13.220985 11.686599 11.179086 5.072663 2.596050 29 C 12.191762 10.803110 10.192271 4.226014 3.509945 30 C 10.862984 9.428884 8.851620 2.840328 4.833520 31 C 14.583486 13.095673 12.551865 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331526 14.509826 34 H 5.894290 4.218082 4.477547 4.119744 11.225396 35 H 7.448473 6.903208 6.570961 5.474426 10.937347 36 H 6.026702 4.879633 4.034413 2.564796 9.715331 37 H 10.052087 8.029084 8.068972 3.350892 7.730572 38 H 11.846386 9.943370 9.782212 4.094696 5.635359 39 H 13.955849 12.175939 11.877048 5.844897 3.487276 40 H 12.514670 11.283059 10.572306 4.860815 3.489032 41 H 10.086279 8.803300 8.125999 2.466315 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123985 43 H 4.147421 2.789975 2.085687 5.107587 12.423518 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651661 4.123904 2.679837 1.556810 0.000000 16 C 5.054765 5.058644 3.892842 2.587049 1.483643 17 C 5.768375 5.749547 4.984889 3.820853 2.456185 18 C 6.323595 5.872422 5.296600 4.363461 2.818346 19 C 5.754442 4.920989 4.476762 3.858977 2.417108 20 C 4.815789 3.857216 3.150640 2.663621 1.473780 21 C 5.482137 4.792814 2.596565 1.471410 1.575565 22 C 6.616660 6.176473 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080720 4.784810 4.870154 24 C 8.802691 8.378487 6.030822 4.829510 4.730003 25 C 10.203437 9.648866 7.307353 6.184193 5.974196 26 C 11.285930 10.868853 8.483700 7.328102 7.195664 27 C 12.579605 12.061596 9.687984 8.579695 8.374975 28 C 12.891497 12.166947 9.866477 8.845752 8.518962 29 C 11.965877 11.099476 8.883885 7.933791 7.525697 30 C 10.599859 9.794769 7.556461 6.563008 6.190456 31 C 14.291728 13.506365 11.228323 10.243971 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065694 4.433460 34 H 5.149543 5.491344 4.171491 2.767695 2.225735 35 H 7.391332 6.921435 6.321634 5.349450 3.795243 36 H 5.952339 4.887293 2.759249 2.183887 2.210240 37 H 9.278939 9.327618 7.024235 5.724512 5.841908 38 H 11.210037 10.980633 8.579993 7.379449 7.366686 39 H 13.431717 13.001111 10.602608 9.474125 9.315762 40 H 12.398651 11.382417 9.272104 8.418301 7.927991 41 H 9.924910 8.984297 6.846280 5.938476 5.481011 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052072 3.624841 2.650158 22 C 3.092660 4.135020 4.649202 4.579710 3.878133 23 C 4.718203 5.569412 6.307020 6.611245 6.137378 24 C 4.833701 5.573207 6.001696 6.182349 5.779598 25 C 6.094674 6.660957 6.900976 7.105823 6.849907 26 C 7.172780 7.728082 8.082192 8.395453 8.157443 27 C 8.381285 8.833882 9.055098 9.369159 9.222079 28 C 8.656474 9.010120 9.005415 9.230137 9.168019 29 C 7.797995 8.124662 7.972061 8.083543 8.035559 30 C 6.483487 6.908574 6.851641 6.937775 6.793214 31 C 10.024058 10.306624 10.218851 10.447928 10.453126 32 H 5.582337 6.220297 6.902682 6.486652 5.656850 33 H 5.540238 6.146007 6.023061 4.903298 3.887665 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385029 4.368152 3.693209 2.727976 37 H 5.536814 6.330120 7.157627 7.569122 7.140506 38 H 7.225997 7.856111 8.393718 8.770005 8.468479 39 H 9.247011 9.701404 9.994857 10.366171 10.219189 40 H 8.292895 8.531300 8.197485 8.227229 8.255043 41 H 5.928057 6.327221 6.119144 6.070509 5.927781 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539772 1.475097 0.000000 26 C 6.097840 4.721794 3.023001 2.507170 1.401102 27 C 7.282922 5.973920 4.406151 3.778418 2.421960 28 C 7.449928 6.306076 5.207903 4.267767 2.792788 29 C 6.488546 5.517930 4.953505 3.764531 2.421821 30 C 5.127012 4.131790 3.772276 2.485396 1.400516 31 C 8.830997 7.726967 6.621921 5.705962 4.230996 32 H 6.309963 7.333523 9.053363 9.471161 10.902314 33 H 5.002878 6.454095 8.788196 8.598617 9.772768 34 H 2.964923 3.067702 4.270525 4.687965 6.036505 35 H 4.858429 5.260358 6.671376 6.278328 6.992199 36 H 1.085505 2.130841 4.485784 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944512 38 H 6.292689 4.840142 2.723317 2.734307 2.161993 39 H 8.227890 6.868870 5.068892 4.654641 3.406431 40 H 6.951303 6.156313 5.896644 4.634809 3.406415 41 H 4.470480 3.733076 4.038149 2.675450 2.146507 42 H 2.751657 4.144001 6.479122 6.199312 7.343155 43 H 3.081660 4.108574 6.086775 6.124487 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757673 11.381153 33 H 11.050483 12.173447 12.159536 11.018959 9.769893 34 H 6.968445 8.247966 8.695383 7.980221 6.649335 35 H 8.122336 8.979106 8.848422 7.833020 6.838951 36 H 6.261099 7.325502 7.309321 6.224377 4.934128 37 H 2.912929 4.246637 5.282456 5.310188 4.312044 38 H 1.084622 2.133599 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601345 9.716020 9.741270 8.657759 7.390736 43 H 8.486301 9.700886 9.954386 9.052048 7.739518 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092844 5.545544 6.112538 0.000000 35 H 9.976227 7.940901 7.014241 4.185934 0.000000 36 H 8.628589 6.877396 4.862717 3.975741 5.102264 37 H 6.624860 9.745706 9.765944 4.961057 7.463623 38 H 4.587228 11.773288 11.260048 6.861126 8.498292 39 H 2.673160 14.057187 13.151592 9.032967 9.902333 40 H 2.673733 13.235329 11.204445 8.595473 7.992856 41 H 4.601418 10.754046 8.888982 6.245382 6.144649 42 H 11.049363 5.193823 2.567973 4.796049 6.230223 43 H 11.315232 4.804198 3.524020 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.609984 2.252509 0.000000 39 H 8.324486 4.699817 2.461205 0.000000 40 H 6.547629 6.332067 4.958371 4.300149 0.000000 41 H 4.131998 4.784563 4.295095 4.957959 2.484111 42 H 2.488559 7.486897 8.828635 10.682491 8.926487 43 H 3.233017 6.967310 8.513291 10.567545 9.494094 41 42 43 41 H 0.000000 42 H 6.576317 0.000000 43 H 7.116885 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637127 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968698083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2130 1823. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2237 2146. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 1 cycles NFock= 1 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 0.000000636 -0.000000225 -0.000000637 2 9 -0.000000352 0.000000172 0.000000383 3 9 -0.000000657 0.000001482 0.000000584 4 8 0.000000300 0.000000840 -0.000000761 5 1 0.000000271 0.000001290 -0.000000768 6 7 -0.000000641 0.000002795 -0.000000154 7 7 0.000000001 0.000001743 -0.000000776 8 7 -0.000000153 0.000002053 -0.000000377 9 7 0.000000207 -0.000000487 -0.000000185 10 7 0.000000374 -0.000003443 0.000000833 11 6 -0.000000153 0.000002611 -0.000000726 12 6 -0.000000512 0.000002430 -0.000000465 13 6 -0.000000061 0.000001451 -0.000000358 14 6 -0.000000062 0.000000783 -0.000000291 15 6 -0.000000370 0.000000795 0.000000206 16 6 -0.000000201 0.000000460 0.000000151 17 6 -0.000000450 0.000000377 0.000000417 18 6 -0.000000835 0.000000386 0.000000836 19 6 -0.000000913 0.000000806 0.000000842 20 6 -0.000000791 0.000000918 0.000000547 21 6 -0.000000103 0.000000446 -0.000000056 22 6 0.000000230 -0.000000090 -0.000000208 23 6 0.000000709 -0.000001062 -0.000000600 24 6 0.000000412 -0.000001036 -0.000000227 25 6 0.000000394 -0.000001531 0.000000067 26 6 0.000000621 -0.000002049 -0.000000113 27 6 0.000000669 -0.000002389 0.000000027 28 6 0.000000366 -0.000002481 0.000000505 29 6 0.000000083 -0.000002113 0.000000755 30 6 0.000000165 -0.000001468 0.000000488 31 6 0.000000382 -0.000003091 0.000000488 32 1 -0.000000113 0.000002658 -0.000000807 33 1 -0.000000759 0.000002410 0.000000063 34 1 0.000000079 0.000000423 -0.000000227 35 1 -0.000000940 0.000000095 0.000001138 36 1 -0.000000224 0.000000451 0.000000101 37 1 0.000000949 -0.000001238 -0.000000745 38 1 0.000000933 -0.000001990 -0.000000524 39 1 0.000000900 -0.000002857 -0.000000165 40 1 -0.000000121 -0.000002100 0.000000959 41 1 -0.000000078 -0.000001206 0.000000584 42 1 -0.000000319 0.000001520 -0.000000098 43 1 0.000000126 0.000001463 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000079 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 Trust test= 0.00D+00 RLast= 8.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00171 0.00238 0.00438 0.00938 0.01084 Eigenvalues --- 0.01357 0.01591 0.01605 0.01675 0.01808 Eigenvalues --- 0.01874 0.01914 0.01981 0.02046 0.02093 Eigenvalues --- 0.02119 0.02146 0.02153 0.02185 0.02204 Eigenvalues --- 0.02213 0.02231 0.02251 0.02376 0.02451 Eigenvalues --- 0.02508 0.02535 0.02606 0.02610 0.02730 Eigenvalues --- 0.03159 0.03395 0.03527 0.04848 0.05056 Eigenvalues --- 0.05866 0.06244 0.06593 0.07196 0.07393 Eigenvalues --- 0.08437 0.08939 0.09230 0.10576 0.12557 Eigenvalues --- 0.13355 0.15241 0.15767 0.15830 0.15998 Eigenvalues --- 0.16006 0.16008 0.16029 0.16067 0.16348 Eigenvalues --- 0.16375 0.16980 0.17869 0.20811 0.21220 Eigenvalues --- 0.22008 0.22390 0.22838 0.23006 0.23835 Eigenvalues --- 0.23977 0.24382 0.24646 0.24807 0.24978 Eigenvalues --- 0.25787 0.25916 0.26166 0.28193 0.28872 Eigenvalues --- 0.30020 0.30562 0.30913 0.32259 0.32972 Eigenvalues --- 0.33353 0.34041 0.34366 0.34943 0.34969 Eigenvalues --- 0.35066 0.35276 0.35285 0.35384 0.35415 Eigenvalues --- 0.35439 0.35545 0.35661 0.35740 0.36013 Eigenvalues --- 0.36201 0.36671 0.38120 0.40250 0.42273 Eigenvalues --- 0.42514 0.44509 0.45655 0.45872 0.46560 Eigenvalues --- 0.46669 0.47860 0.48530 0.49838 0.50304 Eigenvalues --- 0.51231 0.51677 0.52578 0.53671 0.54250 Eigenvalues --- 0.55978 0.56830 0.56981 0.58808 0.62720 Eigenvalues --- 0.64793 0.68017 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.43307553D-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= 1.70605890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55074 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60718 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87399 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00090 A24 2.11842 -0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 0.00000 0.00000 -0.00001 -0.00001 2.03493 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94499 -0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A30 2.10609 -0.00000 0.00000 0.00001 0.00001 2.10610 A31 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11090 -0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01040 A38 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 0.00000 0.00000 2.18359 A40 2.16457 -0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13377 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A43 2.07660 0.00000 0.00000 0.00001 0.00001 2.07660 A44 2.18329 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3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00001 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-8.541346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602478 5.320576 7.275801 2 9 0 -1.119121 7.952017 3.828704 3 9 0 3.884892 9.618824 3.853135 4 8 0 3.103374 5.632185 4.900497 5 1 0 3.261695 5.388482 3.966747 6 7 0 5.284373 7.424016 0.958205 7 7 0 4.383070 6.024228 2.473708 8 7 0 4.961319 7.076820 3.091404 9 7 0 2.044146 7.546158 8.476818 10 7 0 -0.357406 9.391261 15.466303 11 6 0 4.599596 6.279352 1.195778 12 6 0 5.489936 7.900244 2.173476 13 6 0 4.931842 7.178723 4.542074 14 6 0 3.527083 6.935587 5.058867 15 6 0 2.413292 8.014046 4.917171 16 6 0 1.054583 7.524851 4.576889 17 6 0 0.110771 8.382437 4.145461 18 6 0 0.345753 9.813694 4.261694 19 6 0 1.634901 10.188159 4.203188 20 6 0 2.660080 9.353689 4.354608 21 6 0 3.056705 7.588219 6.290882 22 6 0 2.273408 6.928335 7.355959 23 6 0 0.972425 5.537700 8.855450 24 6 0 1.307087 6.770669 9.344726 25 6 0 0.949167 7.317499 10.667141 26 6 0 0.335755 6.520321 11.642497 27 6 0 -0.003980 7.049142 12.877432 28 6 0 0.273134 8.393229 13.154198 29 6 0 0.890748 9.198536 12.191447 30 6 0 1.224870 8.659426 10.958118 31 6 0 -0.076144 8.946293 14.435044 32 1 0 4.250917 5.616924 0.416927 33 1 0 5.997896 8.817145 2.434996 34 1 0 0.823172 6.473137 4.691316 35 1 0 -0.477179 10.450435 4.580836 36 1 0 3.682830 8.380595 6.688913 37 1 0 0.394897 4.755516 9.325802 38 1 0 0.127444 5.474642 11.443584 39 1 0 -0.477822 6.429101 13.629948 40 1 0 1.103628 10.238286 12.413227 41 1 0 1.703012 9.273213 10.204114 42 1 0 5.311358 8.158838 4.820327 43 1 0 5.575012 6.403452 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119966 0.000000 3 F 5.949706 5.274371 0.000000 4 O 2.826988 4.935566 4.195358 0.000000 5 H 3.702359 5.077629 4.277508 0.977930 0.000000 6 N 7.608734 7.037278 3.893115 4.848617 4.157637 7 N 5.593472 5.985523 3.882283 2.771395 1.972516 8 N 5.645829 6.187191 2.863689 2.968459 2.550575 9 N 2.567242 5.637015 5.390986 4.192294 5.145750 10 N 9.353926 11.750972 12.365862 11.736435 12.702753 11 C 6.846069 6.514125 4.327173 4.047524 3.203420 12 C 6.913809 6.813376 2.889799 4.275093 3.806551 13 C 4.691550 6.141744 2.743143 2.421475 2.515025 14 C 3.350696 4.912600 2.963373 1.379662 1.912248 15 C 3.670877 3.696830 2.423446 2.479869 2.918335 16 C 3.527484 2.338213 3.594328 2.807926 3.131723 17 C 4.625928 1.340981 3.982223 4.133961 4.350176 18 C 5.554486 2.408148 3.567969 5.049511 5.307751 19 C 5.756333 3.567241 2.347156 4.837308 5.073388 20 C 5.090963 4.064926 1.349791 3.787360 4.029299 21 C 2.868283 4.861295 3.279004 2.400295 3.206629 22 C 1.743979 4.999870 4.701637 2.897954 3.851573 23 C 1.714468 5.955809 7.082457 4.493498 5.400227 24 C 2.543713 6.140729 6.701838 4.926861 5.886731 25 C 3.989449 7.172492 7.768221 6.382403 7.346032 26 C 4.702340 8.075999 9.103365 7.341870 8.292124 27 C 6.078397 9.161779 10.156994 8.677263 9.634456 28 C 6.764902 9.439167 10.052694 9.151896 10.117770 29 C 6.301485 8.690733 8.869554 8.412641 9.369291 30 C 4.984973 7.538120 7.647021 7.027640 7.982919 31 C 8.198680 10.703776 11.318962 10.583016 11.549218 32 H 7.358411 6.777182 5.287410 4.628120 3.692149 33 H 7.414789 7.303615 2.668069 4.959932 4.646373 34 H 2.935179 2.589147 4.469007 2.439319 2.765479 35 H 6.156563 2.686984 4.499866 6.011495 6.322947 36 H 3.746468 5.605640 3.100915 3.329859 4.066975 37 H 2.445413 6.536661 8.110605 5.261911 6.110536 38 H 4.423785 8.104178 9.429082 7.189782 8.107654 39 H 6.777290 9.939563 11.171109 9.469074 10.413661 40 H 7.129226 9.157602 9.021881 9.036385 9.976016 41 H 4.920210 7.096185 6.724209 6.583802 7.511683 42 H 5.276446 6.509773 2.258721 3.356427 3.550295 43 H 4.720331 6.964662 3.799621 2.590049 2.717218 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188011 6.619983 6.142708 0.000000 10 N 15.690271 14.234344 13.666879 7.617398 0.000000 11 C 1.354849 1.321014 2.088109 7.819762 15.424128 12 C 1.321338 2.198802 1.341662 7.192424 14.598417 13 C 3.609510 2.431491 1.454543 4.894487 12.337351 14 C 4.487991 2.871644 2.438830 3.775485 11.376920 15 C 4.925916 3.716169 3.271736 3.609193 10.993529 16 C 5.567420 4.213557 4.203568 4.023572 11.138067 17 C 6.151693 5.158338 5.132591 4.816425 11.375340 18 C 6.404184 5.818667 5.492132 5.078733 11.234596 19 C 5.611510 5.280327 4.688449 5.040988 11.465692 20 C 4.705965 4.194257 3.474985 4.543034 11.514183 21 C 5.781601 4.333144 3.758423 2.409431 9.954670 22 C 7.088220 5.394855 5.043148 1.300228 8.874957 23 C 9.193343 7.252300 7.176656 2.307781 7.766708 24 C 9.304805 7.565034 7.249219 1.377645 6.863799 25 C 10.633381 8.977560 8.575959 2.459426 5.388838 26 C 11.809300 10.034618 9.737901 3.740650 4.831590 27 C 13.045120 11.337289 10.973664 4.879267 3.508944 28 C 13.220974 11.686600 11.179081 5.072662 2.596050 29 C 12.191743 10.803102 10.192253 4.226009 3.509945 30 C 10.862967 9.428876 8.851603 2.840321 4.833520 31 C 14.583472 13.095672 12.551858 6.477381 1.157843 32 H 2.150952 2.100883 3.128705 8.576341 16.185363 33 H 2.151938 3.226383 2.129342 7.331518 14.509804 34 H 5.894286 4.218078 4.477546 4.119730 11.225397 35 H 7.448365 6.903138 6.570917 5.474539 10.937531 36 H 6.026690 4.879627 4.034406 2.564795 9.715324 37 H 10.052091 8.029094 8.068976 3.350892 7.730578 38 H 11.846398 9.943394 9.782241 4.094708 5.635357 39 H 13.955852 12.175956 11.877066 5.844903 3.487275 40 H 12.514642 11.283044 10.572277 4.860807 3.489031 41 H 10.086253 8.803283 8.125968 2.466301 5.652423 42 H 3.931498 3.305284 2.069412 4.941658 12.123966 43 H 4.147425 2.789974 2.085688 5.107595 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091863 0.000000 13 C 3.480941 2.538172 0.000000 14 C 4.062560 3.620613 1.516423 0.000000 15 C 4.651651 4.123900 2.679842 1.556818 0.000000 16 C 5.054730 5.058623 3.892833 2.587042 1.483642 17 C 5.768288 5.749492 4.984872 3.820847 2.456186 18 C 6.323496 5.872356 5.296593 4.363467 2.818351 19 C 5.754364 4.920933 4.476758 3.858985 2.417112 20 C 4.815753 3.857191 3.150638 2.663624 1.473779 21 C 5.482129 4.792808 2.596566 1.471409 1.575561 22 C 6.616658 6.176471 3.879164 2.616941 2.673205 23 C 8.507467 8.404660 6.080720 4.784810 4.870157 24 C 8.802691 8.378484 6.030823 4.829510 4.730002 25 C 10.203436 9.648861 7.307353 6.184193 5.974194 26 C 11.285936 10.868860 8.483720 7.328110 7.195650 27 C 12.579608 12.061598 9.687999 8.579700 8.374963 28 C 12.891493 12.166936 9.866472 8.845750 8.518960 29 C 11.965866 11.099452 8.883862 7.933782 7.525706 30 C 10.599850 9.794747 7.556437 6.562999 6.190469 31 C 14.291721 13.506351 11.228316 10.243968 9.882120 32 H 1.080276 3.135951 4.463150 4.879592 5.419894 33 H 3.151397 1.080335 2.874139 4.065695 4.433457 34 H 5.149536 5.491343 4.171485 2.767686 2.225734 35 H 7.391224 6.921367 6.321638 5.349466 3.795252 36 H 5.952329 4.887283 2.759247 2.183885 2.210238 37 H 9.278947 9.327620 7.024233 5.724511 5.841914 38 H 11.210051 10.980655 8.580034 7.379466 7.366665 39 H 13.431724 13.001121 10.602634 9.474134 9.315744 40 H 12.398634 11.382383 9.272066 8.418287 7.928009 41 H 9.924894 8.984263 6.846234 5.938459 5.481037 42 H 4.144446 2.665442 1.087237 2.176438 2.903296 43 H 3.897866 3.170909 1.093514 2.117904 3.548666 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416732 1.455068 0.000000 19 C 2.751296 2.363670 1.343708 0.000000 20 C 2.443702 2.736065 2.361429 1.330511 0.000000 21 C 2.636338 3.729898 4.052111 3.624870 2.650162 22 C 3.092668 4.135058 4.649261 4.579750 3.878140 23 C 4.718220 5.569467 6.307094 6.611292 6.137388 24 C 4.833716 5.573268 6.001781 6.182403 5.779608 25 C 6.094692 6.661029 6.901076 7.105885 6.849917 26 C 7.172768 7.728106 8.082243 8.395483 8.157438 27 C 8.381280 8.833920 9.055164 9.369197 9.222076 28 C 8.656499 9.010206 9.005533 9.230209 9.168031 29 C 7.798048 8.124793 7.972228 8.083650 8.035587 30 C 6.483543 6.908706 6.851807 6.937883 6.793244 31 C 10.024084 10.306715 10.218974 10.448004 10.453138 32 H 5.582296 6.220196 6.902567 6.486564 5.656811 33 H 5.540223 6.145966 6.023011 4.903255 3.887647 34 H 1.082934 2.109715 3.401738 3.833870 3.432956 35 H 3.302326 2.193594 1.088351 2.161548 3.331130 36 H 3.478595 4.385060 4.368209 3.693254 2.727986 37 H 5.536837 6.330182 7.157706 7.569173 7.140519 38 H 7.225956 7.856090 8.393722 8.770006 8.468462 39 H 9.246989 9.701415 9.994895 10.366191 10.219177 40 H 8.292969 8.531465 8.197691 8.227363 8.255083 41 H 5.928144 6.327400 6.119365 6.070657 5.927831 42 H 4.310607 5.248956 5.263825 4.244448 2.945138 43 H 4.673805 5.869429 6.282769 5.516592 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477629 0.000000 23 C 3.889198 2.423819 0.000000 24 C 3.613241 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721798 3.022998 2.507172 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306076 5.207907 4.267767 2.792789 29 C 6.488540 5.517926 4.953511 3.764532 2.421822 30 C 5.127006 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726966 6.621924 5.705962 4.230996 32 H 6.309952 7.333519 9.053368 9.471160 10.902312 33 H 5.002871 6.454091 8.788194 8.598612 9.772758 34 H 2.964909 3.067688 4.270518 4.687955 6.036497 35 H 4.858485 5.260440 6.671480 6.278450 6.992343 36 H 1.085505 2.130840 4.485781 3.910161 4.942609 37 H 4.931547 3.482847 1.080083 2.212078 2.944514 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227899 6.868875 5.068890 4.654643 3.406432 40 H 6.951293 6.156308 5.896651 4.634810 3.406416 41 H 4.470467 3.733068 4.038157 2.675450 2.146507 42 H 2.751654 4.143997 6.479115 6.199306 7.343146 43 H 3.081666 4.108580 6.086776 6.124493 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399987 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415507 2.790494 2.408201 1.386860 0.000000 31 C 3.722005 2.455717 1.438207 2.456061 3.723432 32 H 11.923004 13.244606 13.629700 12.757665 11.381146 33 H 11.050489 12.173447 12.159519 11.018927 9.769864 34 H 6.968408 8.247936 8.695382 7.980246 6.649362 35 H 8.122421 8.979211 8.848594 7.833255 6.839182 36 H 6.261112 7.325510 7.309316 6.224358 4.934108 37 H 2.912921 4.246633 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407774 2.154760 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148218 1.083455 42 H 8.601358 9.716027 9.741256 8.657724 7.390700 43 H 8.486338 9.700916 9.954386 9.052018 7.739487 31 32 33 34 35 31 C 0.000000 32 H 15.043795 0.000000 33 H 13.450345 4.167248 0.000000 34 H 10.092844 5.545534 6.112538 0.000000 35 H 9.976407 7.940772 7.014190 4.185931 0.000000 36 H 8.628583 6.877384 4.862706 3.975730 5.102343 37 H 6.624866 9.745715 9.765942 4.961058 7.463734 38 H 4.587226 11.773294 11.260071 6.861061 8.498318 39 H 2.673159 14.057188 13.151602 9.032921 9.902402 40 H 2.673733 13.235318 11.204401 8.595517 7.993142 41 H 4.601417 10.754037 8.888938 6.245437 6.144945 42 H 11.049346 5.193823 2.567976 4.796045 6.230243 43 H 11.315229 4.804199 3.524024 4.760375 7.290862 36 37 38 39 40 36 H 0.000000 37 H 5.559216 0.000000 38 H 6.610010 2.252482 0.000000 39 H 8.324501 4.699809 2.461204 0.000000 40 H 6.547601 6.332081 4.958371 4.300149 0.000000 41 H 4.131959 4.784577 4.295095 4.957958 2.484111 42 H 2.488553 7.486888 8.828670 10.682510 8.926434 43 H 3.233021 6.967306 8.513359 10.567593 9.494042 41 42 43 41 H 0.000000 42 H 6.576257 0.000000 43 H 7.116823 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637124 0.0617925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3959515540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000079 -0.000052 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3332 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3294 1790. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000000227 -0.000000879 2 9 -0.000000807 -0.000000092 0.000000335 3 9 -0.000001359 0.000001362 0.000000662 4 8 0.000000212 0.000000563 -0.000000660 5 1 0.000000241 0.000001090 -0.000001081 6 7 -0.000000430 0.000002443 -0.000000599 7 7 -0.000000303 0.000002413 -0.000000597 8 7 -0.000000326 0.000001531 -0.000000661 9 7 0.000000063 -0.000000756 0.000000107 10 7 0.000000398 -0.000003611 0.000000498 11 6 -0.000000345 0.000002024 -0.000000481 12 6 -0.000000573 0.000002706 0.000000766 13 6 -0.000000215 0.000001289 -0.000000093 14 6 0.000000561 0.000002822 -0.000000768 15 6 -0.000000793 -0.000000665 -0.000000782 16 6 -0.000000546 0.000000631 0.000000060 17 6 0.000000111 0.000001087 0.000000637 18 6 -0.000000811 -0.000000534 0.000001049 19 6 -0.000001108 0.000001218 0.000000740 20 6 0.000000328 0.000001275 0.000000518 21 6 -0.000000199 0.000000139 0.000001182 22 6 0.000000457 -0.000000188 -0.000000403 23 6 0.000000833 -0.000000596 -0.000000526 24 6 0.000000500 -0.000000964 -0.000000259 25 6 0.000000482 -0.000001341 0.000000206 26 6 0.000000842 -0.000001798 -0.000000442 27 6 0.000000853 -0.000002121 0.000000096 28 6 0.000000428 -0.000002957 0.000000037 29 6 -0.000000084 -0.000002086 0.000000962 30 6 0.000000055 -0.000002073 0.000000178 31 6 0.000000210 -0.000002566 0.000001351 32 1 -0.000000019 0.000002697 -0.000001070 33 1 -0.000000752 0.000002642 -0.000000083 34 1 0.000000166 0.000000313 -0.000000287 35 1 -0.000000828 0.000000361 0.000001321 36 1 -0.000000254 0.000000712 -0.000000140 37 1 0.000000842 -0.000001342 -0.000000822 38 1 0.000000915 -0.000002128 -0.000000524 39 1 0.000000882 -0.000002930 -0.000000112 40 1 -0.000000158 -0.000002024 0.000000947 41 1 -0.000000114 -0.000001108 0.000000538 42 1 -0.000000233 0.000001415 -0.000000132 43 1 0.000000263 0.000001372 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000704 RMS 0.000000177 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 118 189 DE= 7.46D-11 DEPred=-8.54D-11 R=-8.73D-01 Trust test=-8.73D-01 RLast= 2.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.47997916D-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: 0.44864 0.55136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55074 -0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60718 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 0.00000 2.45707 R14 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94196 -0.00000 -0.00001 -0.00000 -0.00001 2.94195 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97738 0.00000 0.00000 0.00000 0.00001 2.97738 R26 2.54403 -0.00000 -0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 0.00000 -0.00000 0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 -0.00000 0.00000 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0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 0.00000 0.00732 D92 -3.12486 -0.00000 0.00001 -0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.566756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602472 5.320580 7.275789 2 9 0 -1.119134 7.952054 3.828761 3 9 0 3.884888 9.618822 3.853110 4 8 0 3.103376 5.632184 4.900493 5 1 0 3.261697 5.388479 3.966743 6 7 0 5.284379 7.423993 0.958198 7 7 0 4.383077 6.024212 2.473707 8 7 0 4.961322 7.076808 3.091398 9 7 0 2.044154 7.546156 8.476814 10 7 0 -0.357429 9.391264 15.466287 11 6 0 4.599606 6.279328 1.195776 12 6 0 5.489937 7.900230 2.173467 13 6 0 4.931846 7.178719 4.542067 14 6 0 3.527087 6.935587 5.058861 15 6 0 2.413300 8.014042 4.917163 16 6 0 1.054583 7.524859 4.576892 17 6 0 0.110767 8.382460 4.145504 18 6 0 0.345761 9.813713 4.261764 19 6 0 1.634910 10.188171 4.203233 20 6 0 2.660087 9.353692 4.354612 21 6 0 3.056712 7.588217 6.290879 22 6 0 2.273415 6.928333 7.355953 23 6 0 0.972418 5.537704 8.855438 24 6 0 1.307088 6.770669 9.344718 25 6 0 0.949167 7.317499 10.667133 26 6 0 0.335788 6.520310 11.642500 27 6 0 -0.003953 7.049132 12.877434 28 6 0 0.273123 8.393230 13.154187 29 6 0 0.890706 9.198547 12.191424 30 6 0 1.224834 8.659436 10.958096 31 6 0 -0.076162 8.946295 14.435030 32 1 0 4.250933 5.616894 0.416927 33 1 0 5.997891 8.817136 2.434982 34 1 0 0.823171 6.473143 4.691299 35 1 0 -0.477157 10.450454 4.580942 36 1 0 3.682835 8.380597 6.688907 37 1 0 0.394879 4.755525 9.325784 38 1 0 0.127508 5.474623 11.443599 39 1 0 -0.477770 6.429083 13.629959 40 1 0 1.103557 10.238304 12.413193 41 1 0 1.702952 9.273231 10.204083 42 1 0 5.311364 8.158835 4.820314 43 1 0 5.575017 6.403449 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119941 0.000000 3 F 5.949709 5.274366 0.000000 4 O 2.826984 4.935584 4.195361 0.000000 5 H 3.702354 5.077660 4.277509 0.977930 0.000000 6 N 7.608728 7.037326 3.893118 4.848613 4.157632 7 N 5.593466 5.985572 3.882289 2.771392 1.972513 8 N 5.645825 6.187220 2.863695 2.968455 2.550571 9 N 2.567242 5.636979 5.391000 4.192291 5.145747 10 N 9.353926 11.750895 12.365877 11.736433 12.702751 11 C 6.846063 6.514185 4.327178 4.047522 3.203416 12 C 6.913803 6.813406 2.889800 4.275088 3.806546 13 C 4.691550 6.141759 2.743153 2.421475 2.515026 14 C 3.350696 4.912608 2.963377 1.379664 1.912250 15 C 3.670872 3.696829 2.423447 2.479865 2.918332 16 C 3.527474 2.338213 3.594324 2.807932 3.131733 17 C 4.625903 1.340982 3.982219 4.133973 4.350199 18 C 5.554450 2.408149 3.567968 5.049514 5.307770 19 C 5.756309 3.567240 2.347156 4.837311 5.073402 20 C 5.090955 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861285 3.279016 2.400295 3.206630 22 C 1.743979 4.999847 4.701647 2.897951 3.851571 23 C 1.714468 5.955766 7.082463 4.493495 5.400222 24 C 2.543713 6.140684 6.701849 4.926858 5.886727 25 C 3.989449 7.172437 7.768233 6.382400 7.346028 26 C 4.702340 8.075964 9.103377 7.341864 8.292119 27 C 6.078397 9.161734 10.157007 8.677258 9.634451 28 C 6.764902 9.439098 10.052708 9.151894 10.117768 29 C 6.301484 8.690646 8.869567 8.412640 9.369290 30 C 4.984972 7.538036 7.647034 7.027640 7.982918 31 C 8.198680 10.703703 11.318977 10.583014 11.549216 32 H 7.358406 6.777256 5.287416 4.628119 3.692148 33 H 7.414784 7.303631 2.668065 4.959927 4.646369 34 H 2.935183 2.589150 4.469000 2.439325 2.765481 35 H 6.156514 2.686990 4.499865 6.011493 6.322963 36 H 3.746471 5.605621 3.100931 3.329860 4.066977 37 H 2.445413 6.536611 8.110608 5.261909 6.110531 38 H 4.423786 8.104168 9.429093 7.189774 8.107646 39 H 6.777290 9.939531 11.171123 9.469067 10.413655 40 H 7.129225 9.157498 9.021894 9.036386 9.976016 41 H 4.920208 7.096084 6.724220 6.583804 7.511684 42 H 5.276451 6.509780 2.258734 3.356428 3.550295 43 H 4.720334 6.964678 3.799632 2.590050 2.717221 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188013 6.619982 6.142707 0.000000 10 N 15.690277 14.234345 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819763 15.424132 12 C 1.321338 2.198802 1.341661 7.192424 14.598422 13 C 3.609509 2.431491 1.454543 4.894487 12.337356 14 C 4.487989 2.871645 2.438828 3.775485 11.376921 15 C 4.925917 3.716171 3.271734 3.609197 10.993530 16 C 5.567431 4.213573 4.203575 4.023567 11.138051 17 C 6.151734 5.158379 5.132616 4.816392 11.375281 18 C 6.404237 5.818710 5.492159 5.078681 11.234513 19 C 5.611555 5.280363 4.688472 5.040954 11.465639 20 C 4.705983 4.194274 3.474995 4.543028 11.514171 21 C 5.781605 4.333147 3.758425 2.409430 9.954670 22 C 7.088219 5.394853 5.043146 1.300228 8.874958 23 C 9.193339 7.252295 7.176653 2.307781 7.766707 24 C 9.304805 7.565032 7.249218 1.377644 6.863799 25 C 10.633382 8.977558 8.575959 2.459426 5.388838 26 C 11.809297 10.034612 9.737895 3.740648 4.831591 27 C 13.045120 11.337285 10.973660 4.879266 3.508944 28 C 13.220977 11.686600 11.179083 5.072662 2.596050 29 C 12.191750 10.803105 10.192260 4.226011 3.509945 30 C 10.862973 9.428879 8.851609 2.840324 4.833520 31 C 14.583477 13.095673 12.551861 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576345 16.185367 33 H 2.151938 3.226384 2.129342 7.331518 14.509811 34 H 5.894280 4.218078 4.477542 4.119742 11.225400 35 H 7.448425 6.903183 6.570942 5.474466 10.937411 36 H 6.026696 4.879632 4.034410 2.564795 9.715327 37 H 10.052085 8.029088 8.068973 3.350892 7.730577 38 H 11.846391 9.943384 9.782229 4.094703 5.635358 39 H 13.955849 12.175949 11.877059 5.844901 3.487276 40 H 12.514652 11.283050 10.572288 4.860810 3.489031 41 H 10.086262 8.803290 8.125979 2.466306 5.652423 42 H 3.931496 3.305284 2.069412 4.941662 12.123977 43 H 4.147423 2.789972 2.085687 5.107592 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062561 3.620609 1.516422 0.000000 15 C 4.651655 4.123896 2.679839 1.556812 0.000000 16 C 5.054748 5.058628 3.892838 2.587046 1.483643 17 C 5.768339 5.749517 4.984882 3.820851 2.456185 18 C 6.323556 5.872389 5.296597 4.363463 2.818347 19 C 5.754413 4.920961 4.476762 3.858981 2.417110 20 C 4.815776 3.857200 3.150640 2.663622 1.473780 21 C 5.482134 4.792809 2.596566 1.471410 1.575564 22 C 6.616658 6.176468 3.879163 2.616941 2.673206 23 C 8.507463 8.404656 6.080720 4.784810 4.870154 24 C 8.802690 8.378483 6.030823 4.829510 4.730003 25 C 10.203436 9.648861 7.307353 6.184193 5.974195 26 C 11.285932 10.868855 8.483714 7.328107 7.195655 27 C 12.579606 12.061596 9.687994 8.579698 8.374967 28 C 12.891494 12.166939 9.866475 8.845751 8.518961 29 C 11.965870 11.099460 8.883871 7.933785 7.525703 30 C 10.599853 9.794754 7.556446 6.563002 6.190465 31 C 14.291724 13.506355 11.228320 10.243969 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419902 33 H 3.151397 1.080335 2.874138 4.065690 4.433449 34 H 5.149534 5.491335 4.171488 2.767692 2.225735 35 H 7.391290 6.921401 6.321635 5.349455 3.795245 36 H 5.952335 4.887287 2.759250 2.183886 2.210239 37 H 9.278940 9.327616 7.024235 5.724511 5.841908 38 H 11.210044 10.980645 8.580020 7.379460 7.366672 39 H 13.431720 13.001116 10.602626 9.474131 9.315750 40 H 12.398641 11.382395 9.272081 8.418292 7.928003 41 H 9.924901 8.984274 6.846252 5.938464 5.481029 42 H 4.144446 2.665439 1.087237 2.176438 2.903295 43 H 3.897863 3.170908 1.093514 2.117905 3.548663 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751296 2.363670 1.343708 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636339 3.729886 4.052086 3.624851 2.650159 22 C 3.092664 4.135035 4.649223 4.579724 3.878134 23 C 4.718208 5.569430 6.307042 6.611259 6.137379 24 C 4.833707 5.573229 6.001724 6.182366 5.779599 25 C 6.094681 6.660983 6.901009 7.105843 6.849908 26 C 7.172768 7.728078 8.082194 8.395452 8.157434 27 C 8.381277 8.833885 9.055107 9.369162 9.222071 28 C 8.656485 9.010152 9.005455 9.230160 9.168020 29 C 7.798024 8.124723 7.972132 8.083588 8.035570 30 C 6.483518 6.908637 6.851714 6.937821 6.793227 31 C 10.024069 10.306658 10.218893 10.447952 10.453126 32 H 5.582319 6.220258 6.902639 6.486621 5.656838 33 H 5.540221 6.145979 6.023029 4.903269 3.887648 34 H 1.082934 2.109716 3.401739 3.833870 3.432955 35 H 3.302325 2.193595 1.088351 2.161547 3.331128 36 H 3.478592 4.385039 4.368170 3.693223 2.727977 37 H 5.536821 6.330140 7.157651 7.569137 7.140508 38 H 7.225967 7.856080 8.393693 8.769988 8.468463 39 H 9.246992 9.701389 9.994849 10.366163 10.219175 40 H 8.292937 8.531382 8.197581 8.227290 8.255062 41 H 5.928108 6.327314 6.119252 6.070581 5.927806 42 H 4.310610 5.248960 5.263821 4.244444 2.945136 43 H 4.673812 5.869439 6.282770 5.516592 4.192431 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.023000 2.507171 1.401102 27 C 7.282924 5.973922 4.406151 3.778419 2.421960 28 C 7.449927 6.306076 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953508 3.764531 2.421822 30 C 5.127007 4.131787 3.772279 2.485396 1.400516 31 C 8.830995 7.726966 6.621923 5.705962 4.230996 32 H 6.309960 7.333521 9.053364 9.471160 10.902313 33 H 5.002871 6.454088 8.788191 8.598611 9.772759 34 H 2.964920 3.067700 4.270523 4.687964 6.036505 35 H 4.858448 5.260386 6.671408 6.278368 6.992247 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292697 4.840148 2.723312 2.734309 2.161994 39 H 8.227895 6.868873 5.068891 4.654642 3.406431 40 H 6.951295 6.156310 5.896648 4.634809 3.406415 41 H 4.470470 3.733071 4.038153 2.675450 2.146507 42 H 2.751658 4.144000 6.479120 6.199311 7.343152 43 H 3.081664 4.108578 6.086779 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244606 13.629703 12.757670 11.381150 33 H 11.050484 12.173445 12.159523 11.018937 9.769872 34 H 6.968426 8.247951 8.695387 7.980241 6.649357 35 H 8.122346 8.979125 8.848481 7.833119 6.839050 36 H 6.261108 7.325507 7.309318 6.224364 4.934115 37 H 2.912925 4.246636 5.282460 5.310195 4.312051 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601357 9.716028 9.741265 8.657741 7.390716 43 H 8.486327 9.700907 9.954388 9.052031 7.739500 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450351 4.167248 0.000000 34 H 10.092848 5.545536 6.112528 0.000000 35 H 9.976289 7.940853 7.014208 4.185933 0.000000 36 H 8.628586 6.877392 4.862708 3.975738 5.102289 37 H 6.624865 9.745709 9.765939 4.961058 7.463657 38 H 4.587227 11.773290 11.260061 6.861089 8.498269 39 H 2.673160 14.057187 13.151597 9.032942 9.902330 40 H 2.673733 13.235324 11.204415 8.595505 7.992986 41 H 4.601418 10.754043 8.888951 6.245422 6.144790 42 H 11.049357 5.193823 2.567974 4.796048 6.230232 43 H 11.315234 4.804197 3.524026 4.760381 7.290854 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610002 2.252494 0.000000 39 H 8.324496 4.699813 2.461204 0.000000 40 H 6.547610 6.332076 4.958371 4.300149 0.000000 41 H 4.131972 4.784572 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828661 10.682507 8.926457 43 H 3.233023 6.967311 8.513336 10.567578 9.494063 41 42 43 41 H 0.000000 42 H 6.576282 0.000000 43 H 7.116847 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967733557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000031 0.000019 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1694 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3263 345. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000641 -0.000000194 -0.000000706 2 9 -0.000000453 0.000000148 0.000000390 3 9 -0.000000924 0.000001371 0.000000528 4 8 0.000000266 0.000000764 -0.000000659 5 1 0.000000272 0.000001247 -0.000000886 6 7 -0.000000553 0.000002655 -0.000000255 7 7 -0.000000110 0.000001971 -0.000000645 8 7 -0.000000242 0.000001954 -0.000000430 9 7 0.000000167 -0.000000523 -0.000000022 10 7 0.000000365 -0.000003450 0.000000819 11 6 -0.000000140 0.000002579 -0.000000755 12 6 -0.000000465 0.000002399 -0.000000244 13 6 -0.000000071 0.000001468 -0.000000379 14 6 0.000000125 0.000001188 -0.000000320 15 6 -0.000000503 0.000000674 -0.000000034 16 6 -0.000000162 0.000000414 0.000000161 17 6 -0.000000446 0.000000426 0.000000503 18 6 -0.000000796 0.000000353 0.000000836 19 6 -0.000000813 0.000000688 0.000000870 20 6 -0.000000492 0.000001073 0.000000560 21 6 -0.000000101 0.000000398 0.000000175 22 6 0.000000204 -0.000000150 -0.000000327 23 6 0.000000695 -0.000000954 -0.000000523 24 6 0.000000426 -0.000001036 -0.000000236 25 6 0.000000423 -0.000001526 0.000000027 26 6 0.000000625 -0.000002017 -0.000000100 27 6 0.000000706 -0.000002370 0.000000004 28 6 0.000000363 -0.000002491 0.000000514 29 6 0.000000052 -0.000002155 0.000000780 30 6 0.000000164 -0.000001487 0.000000472 31 6 0.000000396 -0.000003081 0.000000473 32 1 -0.000000118 0.000002659 -0.000000843 33 1 -0.000000716 0.000002416 0.000000023 34 1 0.000000083 0.000000400 -0.000000227 35 1 -0.000000989 0.000000179 0.000001157 36 1 -0.000000222 0.000000469 0.000000040 37 1 0.000000948 -0.000001259 -0.000000766 38 1 0.000000898 -0.000002000 -0.000000539 39 1 0.000000880 -0.000002868 -0.000000178 40 1 -0.000000096 -0.000002096 0.000000956 41 1 -0.000000075 -0.000001206 0.000000605 42 1 -0.000000318 0.000001484 -0.000000113 43 1 0.000000105 0.000001484 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000068 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= -7.82D-11 DEPred=-6.57D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.10316658D-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= 1.77807136D-03 Quartic linear search produced a step of -0.13051. Iteration 1 RMS(Cart)= 0.00004230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 -0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 0.00000 2.18801 R16 2.04143 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0.00000 2.58527 R35 2.04106 0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 -0.00000 0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 -0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 -0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 -0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 -0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 -0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12484 0.00000 -0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 0.00000 2.21640 A14 2.14186 0.00000 -0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 -0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 -0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 0.00000 2.00089 A24 2.11842 0.00000 -0.00000 -0.00000 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0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00001 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.187319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320589 7.275784 2 9 0 -1.119158 7.952022 3.828790 3 9 0 3.884842 9.618820 3.853047 4 8 0 3.103392 5.632190 4.900500 5 1 0 3.261715 5.388481 3.966751 6 7 0 5.284417 7.423973 0.958200 7 7 0 4.383087 6.024218 2.473716 8 7 0 4.961331 7.076818 3.091400 9 7 0 2.044150 7.546166 8.476809 10 7 0 -0.357412 9.391253 15.466296 11 6 0 4.599633 6.279315 1.195784 12 6 0 5.489963 7.900225 2.173465 13 6 0 4.931843 7.178747 4.542068 14 6 0 3.527086 6.935600 5.058858 15 6 0 2.413289 8.014040 4.917150 16 6 0 1.054573 7.524843 4.576890 17 6 0 0.110743 8.382437 4.145520 18 6 0 0.345726 9.813693 4.261780 19 6 0 1.634871 10.188157 4.203230 20 6 0 2.660059 9.353689 4.354589 21 6 0 3.056703 7.588233 6.290872 22 6 0 2.273411 6.928346 7.355948 23 6 0 0.972423 5.537710 8.855433 24 6 0 1.307088 6.770676 9.344714 25 6 0 0.949168 7.317503 10.667130 26 6 0 0.335728 6.520330 11.642472 27 6 0 -0.004008 7.049148 12.877409 28 6 0 0.273133 8.393226 13.154190 29 6 0 0.890775 9.198527 12.191453 30 6 0 1.224898 8.659420 10.958121 31 6 0 -0.076147 8.946288 14.435037 32 1 0 4.250964 5.616874 0.416940 33 1 0 5.997920 8.817130 2.434975 34 1 0 0.823174 6.473124 4.691293 35 1 0 -0.477192 10.450427 4.580973 36 1 0 3.682816 8.380622 6.688897 37 1 0 0.394893 4.755526 9.325781 38 1 0 0.127392 5.474658 11.443548 39 1 0 -0.477874 6.429111 13.629914 40 1 0 1.103677 10.238270 12.413244 41 1 0 1.703061 9.273204 10.204128 42 1 0 5.311343 8.158874 4.820304 43 1 0 5.575026 6.403494 4.967595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119913 0.000000 3 F 5.949715 5.274355 0.000000 4 O 2.826981 4.935596 4.195359 0.000000 5 H 3.702348 5.077680 4.277497 0.977930 0.000000 6 N 7.608730 7.037393 3.893109 4.848616 4.157635 7 N 5.593456 5.985596 3.882263 2.771386 1.972508 8 N 5.645823 6.187251 2.863687 2.968455 2.550571 9 N 2.567242 5.636960 5.391031 4.192289 5.145745 10 N 9.353927 11.750880 12.365923 11.736429 12.702748 11 C 6.846057 6.514234 4.327154 4.047521 3.203415 12 C 6.913807 6.813462 2.889806 4.275093 3.806549 13 C 4.691550 6.141770 2.743158 2.421476 2.515029 14 C 3.350694 4.912613 2.963382 1.379664 1.912249 15 C 3.670865 3.696831 2.423448 2.479864 2.918329 16 C 3.527459 2.338214 3.594317 2.807938 3.131739 17 C 4.625877 1.340982 3.982211 4.133981 4.350214 18 C 5.554424 2.408150 3.567966 5.049520 5.307781 19 C 5.756289 3.567238 2.347156 4.837311 5.073405 20 C 5.090948 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861276 3.279037 2.400295 3.206630 22 C 1.743978 4.999828 4.701667 2.897949 3.851569 23 C 1.714468 5.955732 7.082479 4.493490 5.400217 24 C 2.543713 6.140656 6.701876 4.926855 5.886724 25 C 3.989449 7.172411 7.768267 6.382397 7.346025 26 C 4.702339 8.075894 9.103406 7.341863 8.292116 27 C 6.078397 9.161672 10.157040 8.677257 9.634448 28 C 6.764903 9.439079 10.052750 9.151890 10.117765 29 C 6.301486 8.690669 8.869616 8.412635 9.369287 30 C 4.984974 7.538061 7.647080 7.027634 7.982915 31 C 8.198681 10.703686 11.319021 10.583011 11.549213 32 H 7.358398 6.777304 5.287386 4.628117 3.692145 33 H 7.414794 7.303694 2.668096 4.959934 4.646374 34 H 2.935174 2.589152 4.468990 2.439330 2.765483 35 H 6.156482 2.686992 4.499865 6.011496 6.322973 36 H 3.746471 5.605610 3.100966 3.329861 4.066978 37 H 2.445412 6.536577 8.110622 5.261903 6.110524 38 H 4.423784 8.104058 9.429115 7.189776 8.107645 39 H 6.777289 9.939443 11.171153 9.469066 10.413652 40 H 7.129227 9.157552 9.021949 9.036380 9.976013 41 H 4.920211 7.096152 6.724273 6.583797 7.511681 42 H 5.276451 6.509780 2.258746 3.356428 3.550297 43 H 4.720335 6.964690 3.799638 2.590055 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188024 6.619976 6.142708 0.000000 10 N 15.690292 14.234338 13.666882 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424135 12 C 1.321338 2.198802 1.341661 7.192435 14.598435 13 C 3.609509 2.431492 1.454543 4.894482 12.337348 14 C 4.487996 2.871639 2.438829 3.775484 11.376921 15 C 4.925935 3.716162 3.271737 3.609202 10.993543 16 C 5.567466 4.213576 4.203589 4.023566 11.138058 17 C 6.151793 5.158396 5.132642 4.816376 11.375274 18 C 6.404301 5.818727 5.492184 5.078660 11.234502 19 C 5.611605 5.280369 4.688489 5.040943 11.465641 20 C 4.706008 4.194268 3.475001 4.543036 11.514190 21 C 5.781615 4.333142 3.758426 2.409431 9.954671 22 C 7.088228 5.394846 5.043146 1.300228 8.874959 23 C 9.193344 7.252284 7.176650 2.307780 7.766709 24 C 9.304813 7.565023 7.249217 1.377644 6.863800 25 C 10.633393 8.977551 8.575958 2.459427 5.388839 26 C 11.809309 10.034607 9.737901 3.740651 4.831591 27 C 13.045132 11.337280 10.973665 4.879268 3.508944 28 C 13.220991 11.686593 11.179082 5.072663 2.596050 29 C 12.191764 10.803096 10.192253 4.226009 3.509945 30 C 10.862985 9.428870 8.851602 2.840321 4.833521 31 C 14.583491 13.095666 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576345 16.185369 33 H 2.151938 3.226383 2.129342 7.331535 14.509831 34 H 5.894301 4.218073 4.477549 4.119749 11.225415 35 H 7.448493 6.903200 6.570966 5.474434 10.937388 36 H 6.026707 4.879628 4.034413 2.564794 9.715325 37 H 10.052087 8.029076 8.068968 3.350892 7.730580 38 H 11.846403 9.943382 9.782242 4.094710 5.635357 39 H 13.955862 12.175945 11.877068 5.844904 3.487276 40 H 12.514667 11.283040 10.572277 4.860806 3.489032 41 H 10.086275 8.803279 8.125966 2.466299 5.652424 42 H 3.931495 3.305283 2.069411 4.941658 12.123971 43 H 4.147418 2.789982 2.085687 5.107579 12.423495 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620618 1.516422 0.000000 15 C 4.651659 4.123916 2.679835 1.556810 0.000000 16 C 5.054767 5.058661 3.892842 2.587049 1.483644 17 C 5.768379 5.749569 4.984890 3.820854 2.456186 18 C 6.323597 5.872444 5.296600 4.363462 2.818347 19 C 5.754440 4.921007 4.476761 3.858977 2.417107 20 C 4.815783 3.857229 3.150638 2.663622 1.473781 21 C 5.482136 4.792820 2.596564 1.471410 1.575565 22 C 6.616658 6.176478 3.879160 2.616940 2.673206 23 C 8.507458 8.404662 6.080718 4.784808 4.870151 24 C 8.802689 8.378492 6.030819 4.829509 4.730006 25 C 10.203437 9.648872 7.307348 6.184192 5.974202 26 C 11.285932 10.868871 8.483721 7.328110 7.195651 27 C 12.579607 12.061611 9.687999 8.579701 8.374966 28 C 12.891497 12.166951 9.866468 8.845750 8.518972 29 C 11.965874 11.099468 8.883852 7.933782 7.525725 30 C 10.599857 9.794761 7.556426 6.562998 6.190487 31 C 14.291727 13.506368 11.228312 10.243969 9.882133 32 H 1.080276 3.135951 4.463152 4.879594 5.419902 33 H 3.151397 1.080335 2.874137 4.065702 4.433478 34 H 5.149542 5.491356 4.171491 2.767694 2.225736 35 H 7.391334 6.921457 6.321634 5.349450 3.795244 36 H 5.952338 4.887299 2.759248 2.183888 2.210242 37 H 9.278934 9.327620 7.024231 5.724508 5.841906 38 H 11.210044 10.980664 8.580041 7.379468 7.366659 39 H 13.431720 13.001133 10.602638 9.474135 9.315743 40 H 12.398647 11.382400 9.272052 8.418286 7.928033 41 H 9.924906 8.984278 6.846218 5.938457 5.481064 42 H 4.144445 2.665439 1.087237 2.176438 2.903287 43 H 3.897867 3.170898 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636338 3.729876 4.052071 3.624839 2.650160 22 C 3.092658 4.135017 4.649201 4.579709 3.878136 23 C 4.718196 5.569402 6.307014 6.611240 6.137377 24 C 4.833702 5.573207 6.001698 6.182352 5.779605 25 C 6.094680 6.660964 6.900986 7.105833 6.849918 26 C 7.172742 7.728024 8.082138 8.395419 8.157431 27 C 8.381258 8.833839 9.055058 9.369135 9.222072 28 C 8.656490 9.010140 9.005440 9.230158 9.168037 29 C 7.798052 8.124745 7.972152 8.083610 8.035601 30 C 6.483547 6.908661 6.851735 6.937844 6.793257 31 C 10.024076 10.306649 10.218880 10.447952 10.453145 32 H 5.582334 6.220296 6.902679 6.486645 5.656840 33 H 5.540261 6.146038 6.023094 4.903329 3.887690 34 H 1.082934 2.109716 3.401741 3.833867 3.432954 35 H 3.302327 2.193597 1.088351 2.161547 3.331130 36 H 3.478590 4.385028 4.368153 3.693211 2.727982 37 H 5.536809 6.330113 7.157624 7.569119 7.140506 38 H 7.225920 7.855996 8.393610 8.769936 8.468449 39 H 9.246959 9.701324 9.994780 10.366123 10.219170 40 H 8.292981 8.531430 8.197629 8.227334 8.255104 41 H 5.928163 6.327375 6.119313 6.070632 5.927852 42 H 4.310608 5.248958 5.263813 4.244434 2.945128 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449928 6.306077 5.207907 4.267768 2.792789 29 C 6.488540 5.517927 4.953512 3.764532 2.421822 30 C 5.127004 4.131786 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333519 9.053357 9.471157 10.902312 33 H 5.002888 6.454103 8.788203 8.598626 9.772777 34 H 2.964924 3.067703 4.270519 4.687967 6.036512 35 H 4.858427 5.260357 6.671369 6.278331 6.992211 36 H 1.085505 2.130841 4.485783 3.910162 4.942609 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292705 4.840153 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951291 6.156308 5.896652 4.634810 3.406415 41 H 4.470464 3.733067 4.038158 2.675450 2.146507 42 H 2.751654 4.143998 6.479120 6.199309 7.343150 43 H 3.081658 4.108571 6.086774 6.124482 7.397207 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.922998 13.244602 13.629704 12.757675 11.381154 33 H 11.050508 12.173469 12.159543 11.018950 9.769885 34 H 6.968409 8.247941 8.695399 7.980275 6.649392 35 H 8.122270 8.979056 8.848453 7.833134 6.839066 36 H 6.261117 7.325515 7.309317 6.224354 4.934102 37 H 2.912919 4.246633 5.282463 5.310202 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407643 3.874556 40 H 3.873876 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716037 9.741260 8.657721 7.390696 43 H 8.486335 9.700909 9.954368 9.051991 7.739459 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092862 5.545539 6.112556 0.000000 35 H 9.976264 7.940898 7.014274 4.185936 0.000000 36 H 8.628584 6.877394 4.862726 3.975742 5.102264 37 H 6.624867 9.745699 9.765949 4.961053 7.463620 38 H 4.587226 11.773282 11.260090 6.861049 8.498160 39 H 2.673160 14.057180 13.151624 9.032918 9.902237 40 H 2.673733 13.235333 11.204424 8.595553 7.993036 41 H 4.601418 10.754051 8.888957 6.245478 6.144854 42 H 11.049351 5.193822 2.567973 4.796047 6.230219 43 H 11.315211 4.804203 3.524010 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610020 2.252476 0.000000 39 H 8.324508 4.699806 2.461203 0.000000 40 H 6.547592 6.332084 4.958370 4.300148 0.000000 41 H 4.131946 4.784581 4.295095 4.957958 2.484111 42 H 2.488556 7.486894 8.828688 10.682525 8.926426 43 H 3.233013 6.967306 8.513367 10.567593 9.494006 41 42 43 41 H 0.000000 42 H 6.576244 0.000000 43 H 7.116784 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965958601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000036 -0.000036 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3011 1783. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000550 -0.000000223 -0.000000652 2 9 -0.000000377 0.000000168 0.000000440 3 9 -0.000000771 0.000001438 0.000000680 4 8 0.000000209 0.000000754 -0.000000549 5 1 0.000000267 0.000001243 -0.000001002 6 7 -0.000000631 0.000002708 -0.000000478 7 7 0.000000193 0.000002129 -0.000000672 8 7 -0.000000374 0.000001855 -0.000000607 9 7 0.000000147 -0.000000557 0.000000067 10 7 0.000000328 -0.000003434 0.000000812 11 6 -0.000000242 0.000002401 -0.000000691 12 6 -0.000000483 0.000002410 0.000000108 13 6 -0.000000126 0.000001313 -0.000000371 14 6 0.000000391 0.000001532 -0.000000528 15 6 -0.000000620 0.000000331 0.000000158 16 6 -0.000000099 0.000000496 0.000000053 17 6 -0.000000397 0.000000782 0.000000320 18 6 -0.000001073 0.000000067 0.000001034 19 6 -0.000000949 0.000000777 0.000000861 20 6 -0.000000465 0.000001020 0.000000367 21 6 -0.000000137 0.000000314 0.000000051 22 6 0.000000292 -0.000000117 -0.000000327 23 6 0.000000685 -0.000000960 -0.000000411 24 6 0.000000392 -0.000001014 -0.000000198 25 6 0.000000430 -0.000001563 -0.000000003 26 6 0.000000664 -0.000002011 -0.000000133 27 6 0.000000714 -0.000002708 -0.000000058 28 6 0.000000367 -0.000002510 0.000000403 29 6 0.000000119 -0.000001983 0.000000498 30 6 0.000000165 -0.000001507 0.000000471 31 6 0.000000367 -0.000002962 0.000000751 32 1 -0.000000080 0.000002669 -0.000000855 33 1 -0.000000724 0.000002438 -0.000000018 34 1 0.000000056 0.000000406 -0.000000177 35 1 -0.000000828 0.000000121 0.000001192 36 1 -0.000000207 0.000000473 0.000000042 37 1 0.000000939 -0.000001257 -0.000000786 38 1 0.000000968 -0.000001990 -0.000000466 39 1 0.000000943 -0.000002904 -0.000000119 40 1 -0.000000178 -0.000002009 0.000000941 41 1 -0.000000179 -0.000001165 0.000000634 42 1 -0.000000318 0.000001472 -0.000000115 43 1 0.000000072 0.000001558 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000070 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= 3.14D-11 DEPred=-4.19D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.16665140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54959 0.45041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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0.00731 -0.00000 0.00000 -0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 -0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00848 0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000019 0.000004 NO Predicted change in Energy=-2.076239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320582 7.275790 2 9 0 -1.119144 7.952032 3.828773 3 9 0 3.884867 9.618822 3.853087 4 8 0 3.103386 5.632187 4.900497 5 1 0 3.261706 5.388481 3.966747 6 7 0 5.284392 7.423987 0.958198 7 7 0 4.383080 6.024217 2.473710 8 7 0 4.961325 7.076815 3.091398 9 7 0 2.044154 7.546160 8.476813 10 7 0 -0.357424 9.391261 15.466290 11 6 0 4.599615 6.279325 1.195779 12 6 0 5.489946 7.900231 2.173465 13 6 0 4.931845 7.178734 4.542067 14 6 0 3.527088 6.935594 5.058860 15 6 0 2.413294 8.014041 4.917158 16 6 0 1.054579 7.524849 4.576893 17 6 0 0.110756 8.382445 4.145509 18 6 0 0.345743 9.813699 4.261767 19 6 0 1.634890 10.188162 4.203227 20 6 0 2.660073 9.353690 4.354602 21 6 0 3.056709 7.588225 6.290876 22 6 0 2.273416 6.928338 7.355952 23 6 0 0.972425 5.537705 8.855438 24 6 0 1.307091 6.770672 9.344718 25 6 0 0.949169 7.317501 10.667132 26 6 0 0.335750 6.520323 11.642484 27 6 0 -0.003989 7.049143 12.877418 28 6 0 0.273127 8.393229 13.154188 29 6 0 0.890748 9.198535 12.191441 30 6 0 1.224874 8.659426 10.958112 31 6 0 -0.076157 8.946293 14.435033 32 1 0 4.250943 5.616888 0.416932 33 1 0 5.997901 8.817137 2.434977 34 1 0 0.823173 6.473132 4.691301 35 1 0 -0.477176 10.450437 4.580949 36 1 0 3.682826 8.380610 6.688902 37 1 0 0.394893 4.755522 9.325785 38 1 0 0.127435 5.474645 11.443569 39 1 0 -0.477837 6.429102 13.629931 40 1 0 1.103630 10.238284 12.413224 41 1 0 1.703022 9.273213 10.204112 42 1 0 5.311355 8.158855 4.820309 43 1 0 5.575022 6.403472 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949710 5.274363 0.000000 4 O 2.826983 4.935589 4.195359 0.000000 5 H 3.702351 5.077665 4.277503 0.977930 0.000000 6 N 7.608729 7.037351 3.893116 4.848614 4.157633 7 N 5.593461 5.985578 3.882278 2.771389 1.972511 8 N 5.645824 6.187231 2.863691 2.968455 2.550571 9 N 2.567242 5.636973 5.391010 4.192290 5.145746 10 N 9.353927 11.750890 12.365893 11.736431 12.702749 11 C 6.846060 6.514201 4.327169 4.047521 3.203415 12 C 6.913805 6.813428 2.889804 4.275090 3.806547 13 C 4.691550 6.141763 2.743153 2.421475 2.515027 14 C 3.350696 4.912610 2.963377 1.379664 1.912250 15 C 3.670869 3.696830 2.423447 2.479865 2.918330 16 C 3.527468 2.338213 3.594322 2.807935 3.131734 17 C 4.625894 1.340982 3.982217 4.133976 4.350203 18 C 5.554442 2.408149 3.567968 5.049516 5.307772 19 C 5.756303 3.567239 2.347156 4.837310 5.073401 20 C 5.090952 4.064926 1.349790 3.787361 4.029302 21 C 2.868282 4.861282 3.279022 2.400295 3.206630 22 C 1.743979 4.999841 4.701653 2.897950 3.851570 23 C 1.714468 5.955753 7.082468 4.493493 5.400220 24 C 2.543713 6.140674 6.701858 4.926857 5.886726 25 C 3.989449 7.172427 7.768244 6.382399 7.346027 26 C 4.702340 8.075927 9.103386 7.341865 8.292118 27 C 6.078397 9.161701 10.157018 8.677258 9.634450 28 C 6.764903 9.439092 10.052723 9.151892 10.117766 29 C 6.301485 8.690665 8.869585 8.412637 9.369288 30 C 4.984973 7.538058 7.647051 7.027637 7.982916 31 C 8.198680 10.703697 11.318992 10.583013 11.549215 32 H 7.358402 6.777270 5.287404 4.628118 3.692147 33 H 7.414789 7.303657 2.668080 4.959931 4.646371 34 H 2.935178 2.589150 4.468997 2.439328 2.765481 35 H 6.156504 2.686991 4.499865 6.011494 6.322965 36 H 3.746471 5.605617 3.100942 3.329860 4.066978 37 H 2.445412 6.536599 8.110612 5.261906 6.110528 38 H 4.423785 8.104106 9.429099 7.189777 8.107647 39 H 6.777289 9.939482 11.171132 9.469068 10.413655 40 H 7.129226 9.157536 9.021915 9.036382 9.976013 41 H 4.920210 7.096132 6.724241 6.583799 7.511682 42 H 5.276451 6.509781 2.258737 3.356428 3.550296 43 H 4.720334 6.964682 3.799633 2.590051 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619979 6.142708 0.000000 10 N 15.690283 14.234342 13.666883 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192429 14.598428 13 C 3.609509 2.431492 1.454543 4.894485 12.337354 14 C 4.487992 2.871642 2.438828 3.775485 11.376921 15 C 4.925924 3.716166 3.271735 3.609199 10.993534 16 C 5.567445 4.213573 4.203581 4.023567 11.138053 17 C 6.151756 5.158382 5.132625 4.816388 11.375279 18 C 6.404260 5.818713 5.492167 5.078676 11.234511 19 C 5.611572 5.280362 4.688476 5.040953 11.465642 20 C 4.705992 4.194270 3.474996 4.543032 11.514179 21 C 5.781609 4.333144 3.758425 2.409430 9.954670 22 C 7.088223 5.394850 5.043146 1.300228 8.874958 23 C 9.193341 7.252290 7.176652 2.307780 7.766708 24 C 9.304808 7.565028 7.249218 1.377644 6.863800 25 C 10.633386 8.977555 8.575959 2.459426 5.388838 26 C 11.809303 10.034611 9.737900 3.740650 4.831591 27 C 13.045126 11.337283 10.973664 4.879267 3.508944 28 C 13.220983 11.686597 11.179083 5.072663 2.596050 29 C 12.191755 10.803100 10.192256 4.226009 3.509945 30 C 10.862977 9.428874 8.851605 2.840322 4.833520 31 C 14.583483 13.095670 12.551861 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576344 16.185367 33 H 2.151938 3.226383 2.129342 7.331526 14.509821 34 H 5.894290 4.218077 4.477546 4.119743 11.225403 35 H 7.448449 6.903186 6.570949 5.474457 10.937406 36 H 6.026700 4.879630 4.034411 2.564795 9.715327 37 H 10.052086 8.029082 8.068971 3.350892 7.730579 38 H 11.846398 9.943385 9.782239 4.094707 5.635357 39 H 13.955856 12.175948 11.877066 5.844903 3.487276 40 H 12.514657 11.283044 10.572281 4.860807 3.489032 41 H 10.086267 8.803283 8.125971 2.466302 5.652423 42 H 3.931496 3.305284 2.069411 4.941662 12.123976 43 H 4.147421 2.789976 2.085687 5.107587 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062561 3.620613 1.516422 0.000000 15 C 4.651656 4.123905 2.679838 1.556812 0.000000 16 C 5.054754 5.058642 3.892840 2.587048 1.483643 17 C 5.768351 5.749537 4.984885 3.820852 2.456185 18 C 6.323568 5.872410 5.296598 4.363462 2.818347 19 C 5.754420 4.920978 4.476761 3.858979 2.417109 20 C 4.815776 3.857212 3.150639 2.663621 1.473780 21 C 5.482134 4.792814 2.596566 1.471410 1.575564 22 C 6.616657 6.176473 3.879162 2.616941 2.673206 23 C 8.507461 8.404659 6.080720 4.784810 4.870153 24 C 8.802689 8.378487 6.030822 4.829510 4.730004 25 C 10.203436 9.648866 7.307352 6.184193 5.974197 26 C 11.285932 10.868864 8.483721 7.328110 7.195651 27 C 12.579606 12.061604 9.688000 8.579700 8.374965 28 C 12.891495 12.166944 9.866473 8.845751 8.518965 29 C 11.965871 11.099463 8.883862 7.933783 7.525714 30 C 10.599854 9.794756 7.556436 6.562999 6.190476 31 C 14.291725 13.506361 11.228318 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879595 5.419901 33 H 3.151397 1.080335 2.874138 4.065696 4.433463 34 H 5.149538 5.491346 4.171490 2.767693 2.225735 35 H 7.391303 6.921422 6.321635 5.349453 3.795245 36 H 5.952336 4.887292 2.759250 2.183887 2.210240 37 H 9.278937 9.327618 7.024233 5.724510 5.841907 38 H 11.210045 10.980656 8.580035 7.379466 7.366663 39 H 13.431720 13.001126 10.602636 9.474134 9.315744 40 H 12.398642 11.382395 9.272065 8.418288 7.928018 41 H 9.924902 8.984273 6.846232 5.938459 5.481048 42 H 4.144445 2.665439 1.087237 2.176438 2.903293 43 H 3.897865 3.170904 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729883 4.052081 3.624848 2.650159 22 C 3.092662 4.135029 4.649217 4.579720 3.878136 23 C 4.718203 5.569420 6.307033 6.611253 6.137379 24 C 4.833705 5.573221 6.001716 6.182363 5.779602 25 C 6.094680 6.660977 6.901003 7.105841 6.849912 26 C 7.172752 7.728049 8.082166 8.395436 8.157430 27 C 8.381264 8.833861 9.055084 9.369149 9.222069 28 C 8.656486 9.010149 9.005452 9.230162 9.168027 29 C 7.798039 8.124741 7.972151 8.083605 8.035586 30 C 6.483535 6.908657 6.851734 6.937840 6.793243 31 C 10.024071 10.306656 10.218891 10.447955 10.453134 32 H 5.582323 6.220269 6.902649 6.486626 5.656836 33 H 5.540239 6.146003 6.023055 4.903294 3.887666 34 H 1.082934 2.109716 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385035 4.368164 3.693219 2.727979 37 H 5.536817 6.330131 7.157643 7.569133 7.140508 38 H 7.225938 7.856033 8.393648 8.769961 8.468453 39 H 9.246971 9.701353 9.994813 10.366142 10.219169 40 H 8.292962 8.531415 8.197616 8.227320 8.255084 41 H 5.928141 6.327357 6.119297 6.070617 5.927832 42 H 4.310610 5.248960 5.263819 4.244441 2.945134 43 H 4.673814 5.869442 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309959 7.333520 9.053360 9.471158 10.902312 33 H 5.002879 6.454096 8.788197 8.598618 9.772768 34 H 2.964921 3.067700 4.270519 4.687963 6.036505 35 H 4.858441 5.260378 6.671396 6.278358 6.992237 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144000 6.479121 6.199311 7.343153 43 H 3.081662 4.108575 6.086777 6.124489 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244604 13.629702 12.757671 11.381151 33 H 11.050498 12.173458 12.159533 11.018942 9.769877 34 H 6.968411 8.247940 8.695389 7.980257 6.649374 35 H 8.122310 8.979093 8.848474 7.833139 6.839072 36 H 6.261115 7.325513 7.309318 6.224358 4.934107 37 H 2.912921 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601367 9.716036 9.741264 8.657731 7.390705 43 H 8.486337 9.700914 9.954381 9.052011 7.739479 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450361 4.167248 0.000000 34 H 10.092851 5.545538 6.112542 0.000000 35 H 9.976283 7.940865 7.014235 4.185934 0.000000 36 H 8.628585 6.877392 4.862716 3.975739 5.102281 37 H 6.624866 9.745704 9.765944 4.961054 7.463647 38 H 4.587226 11.773286 11.260078 6.861061 8.498212 39 H 2.673160 14.057183 13.151612 9.032922 9.902283 40 H 2.673733 13.235327 11.204417 8.595529 7.993027 41 H 4.601417 10.754046 8.888951 6.245452 6.144842 42 H 11.049356 5.193823 2.567974 4.796049 6.230228 43 H 11.315226 4.804200 3.524019 4.760383 7.290852 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610014 2.252483 0.000000 39 H 8.324505 4.699808 2.461204 0.000000 40 H 6.547599 6.332081 4.958371 4.300149 0.000000 41 H 4.131956 4.784578 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828680 10.682520 8.926440 43 H 3.233020 6.967309 8.513360 10.567592 9.494033 41 42 43 41 H 0.000000 42 H 6.576260 0.000000 43 H 7.116812 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966937737 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000008 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2482 2424. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000618 -0.000000247 -0.000000725 2 9 -0.000000407 0.000000178 0.000000434 3 9 -0.000000758 0.000001427 0.000000406 4 8 0.000000265 0.000000847 -0.000000652 5 1 0.000000282 0.000001235 -0.000000869 6 7 -0.000000459 0.000002585 -0.000000243 7 7 -0.000000216 0.000001949 -0.000000747 8 7 -0.000000222 0.000001920 -0.000000355 9 7 0.000000164 -0.000000563 -0.000000004 10 7 0.000000367 -0.000003475 0.000000764 11 6 -0.000000070 0.000002589 -0.000000730 12 6 -0.000000532 0.000002510 -0.000000383 13 6 -0.000000165 0.000001424 -0.000000259 14 6 0.000000029 0.000001180 -0.000000379 15 6 -0.000000394 0.000000446 0.000000074 16 6 -0.000000166 0.000000473 -0.000000001 17 6 -0.000000399 0.000000470 0.000000496 18 6 -0.000000799 0.000000408 0.000000935 19 6 -0.000001091 0.000000791 0.000000893 20 6 -0.000000591 0.000000995 0.000000626 21 6 -0.000000048 0.000000394 -0.000000008 22 6 0.000000214 -0.000000085 -0.000000237 23 6 0.000000651 -0.000000965 -0.000000518 24 6 0.000000479 -0.000000960 -0.000000230 25 6 0.000000398 -0.000001561 0.000000047 26 6 0.000000695 -0.000001996 -0.000000198 27 6 0.000000642 -0.000002715 -0.000000095 28 6 0.000000419 -0.000002519 0.000000332 29 6 0.000000203 -0.000001986 0.000000512 30 6 0.000000143 -0.000001556 0.000000426 31 6 0.000000271 -0.000002873 0.000000983 32 1 -0.000000091 0.000002656 -0.000000806 33 1 -0.000000720 0.000002419 0.000000041 34 1 0.000000087 0.000000401 -0.000000261 35 1 -0.000000886 0.000000082 0.000001220 36 1 -0.000000228 0.000000464 0.000000093 37 1 0.000000945 -0.000001248 -0.000000775 38 1 0.000000915 -0.000001968 -0.000000501 39 1 0.000000870 -0.000002867 -0.000000098 40 1 -0.000000124 -0.000002044 0.000001002 41 1 -0.000000098 -0.000001204 0.000000629 42 1 -0.000000309 0.000001493 -0.000000122 43 1 0.000000120 0.000001496 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000067 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= -1.32D-11 DEPred=-2.08D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.17198353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42761 0.57239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 -0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94195 0.00000 -0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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0.00000 -0.00000 0.01755 D91 0.00731 0.00000 -0.00000 0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 -0.00000 0.00000 -0.00000 -3.12486 D93 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 -0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000013 0.000004 NO Predicted change in Energy=-1.910031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602477 5.320584 7.275785 2 9 0 -1.119157 7.952035 3.828799 3 9 0 3.884851 9.618822 3.853063 4 8 0 3.103390 5.632188 4.900496 5 1 0 3.261712 5.388480 3.966746 6 7 0 5.284407 7.423976 0.958196 7 7 0 4.383091 6.024212 2.473711 8 7 0 4.961329 7.076816 3.091396 9 7 0 2.044155 7.546160 8.476810 10 7 0 -0.357424 9.391262 15.466287 11 6 0 4.599632 6.279313 1.195780 12 6 0 5.489953 7.900227 2.173461 13 6 0 4.931845 7.178741 4.542065 14 6 0 3.527088 6.935597 5.058856 15 6 0 2.413292 8.014039 4.917153 16 6 0 1.054575 7.524847 4.576893 17 6 0 0.110746 8.382445 4.145527 18 6 0 0.345733 9.813700 4.261795 19 6 0 1.634879 10.188162 4.203243 20 6 0 2.660065 9.353689 4.354598 21 6 0 3.056708 7.588227 6.290873 22 6 0 2.273416 6.928340 7.355949 23 6 0 0.972424 5.537707 8.855434 24 6 0 1.307091 6.770672 9.344714 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335740 6.520326 11.642477 27 6 0 -0.003999 7.049146 12.877411 28 6 0 0.273127 8.393229 13.154185 29 6 0 0.890758 9.198533 12.191442 30 6 0 1.224885 8.659423 10.958113 31 6 0 -0.076157 8.946294 14.435030 32 1 0 4.250967 5.616871 0.416935 33 1 0 5.997904 8.817136 2.434971 34 1 0 0.823173 6.473128 4.691294 35 1 0 -0.477181 10.450434 4.580994 36 1 0 3.682822 8.380615 6.688898 37 1 0 0.394891 4.755524 9.325781 38 1 0 0.127417 5.474651 11.443559 39 1 0 -0.477855 6.429108 13.629921 40 1 0 1.103648 10.238279 12.413227 41 1 0 1.703040 9.273208 10.204116 42 1 0 5.311349 8.158866 4.820302 43 1 0 5.575025 6.403485 4.967588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119916 0.000000 3 F 5.949714 5.274359 0.000000 4 O 2.826984 4.935598 4.195359 0.000000 5 H 3.702352 5.077682 4.277501 0.977930 0.000000 6 N 7.608732 7.037388 3.893117 4.848615 4.157633 7 N 5.593462 5.985607 3.882277 2.771389 1.972510 8 N 5.645825 6.187251 2.863693 2.968455 2.550571 9 N 2.567242 5.636957 5.391022 4.192290 5.145746 10 N 9.353927 11.750861 12.365907 11.736431 12.702749 11 C 6.846062 6.514240 4.327168 4.047521 3.203415 12 C 6.913807 6.813454 2.889807 4.275090 3.806547 13 C 4.691552 6.141771 2.743157 2.421475 2.515028 14 C 3.350697 4.912614 2.963380 1.379664 1.912250 15 C 3.670867 3.696830 2.423448 2.479863 2.918329 16 C 3.527462 2.338214 3.594318 2.807939 3.131740 17 C 4.625880 1.340982 3.982214 4.133982 4.350215 18 C 5.554424 2.408150 3.567968 5.049519 5.307782 19 C 5.756290 3.567238 2.347157 4.837311 5.073407 20 C 5.090949 4.064925 1.349790 3.787362 4.029304 21 C 2.868282 4.861276 3.279032 2.400295 3.206630 22 C 1.743979 4.999829 4.701662 2.897950 3.851570 23 C 1.714468 5.955732 7.082474 4.493493 5.400220 24 C 2.543713 6.140653 6.701868 4.926857 5.886726 25 C 3.989449 7.172403 7.768256 6.382398 7.346027 26 C 4.702340 8.075895 9.103396 7.341865 8.292118 27 C 6.078397 9.161668 10.157029 8.677259 9.634450 28 C 6.764903 9.439064 10.052736 9.151892 10.117766 29 C 6.301485 8.690645 8.869600 8.412637 9.369287 30 C 4.984973 7.538040 7.647065 7.027636 7.982916 31 C 8.198681 10.703669 11.319006 10.583013 11.549215 32 H 7.358404 6.777317 5.287403 4.628119 3.692147 33 H 7.414792 7.303678 2.668086 4.959931 4.646371 34 H 2.935178 2.589152 4.468992 2.439331 2.765484 35 H 6.156480 2.686993 4.499865 6.011495 6.322974 36 H 3.746472 5.605608 3.100957 3.329860 4.066978 37 H 2.445412 6.536576 8.110618 5.261906 6.110528 38 H 4.423785 8.104070 9.429108 7.189778 8.107648 39 H 6.777289 9.939445 11.171142 9.469069 10.413655 40 H 7.129226 9.157521 9.021930 9.036381 9.976013 41 H 4.920210 7.096123 6.724256 6.583798 7.511681 42 H 5.276454 6.509782 2.258742 3.356428 3.550297 43 H 4.720337 6.964691 3.799637 2.590054 2.717230 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619980 6.142708 0.000000 10 N 15.690289 14.234343 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424137 12 C 1.321338 2.198802 1.341661 7.192433 14.598432 13 C 3.609509 2.431492 1.454543 4.894483 12.337352 14 C 4.487995 2.871643 2.438829 3.775485 11.376922 15 C 4.925933 3.716170 3.271737 3.609201 10.993536 16 C 5.567461 4.213585 4.203589 4.023565 11.138049 17 C 6.151789 5.158407 5.132642 4.816373 11.375258 18 C 6.404299 5.818738 5.492184 5.078653 11.234479 19 C 5.611604 5.280381 4.688490 5.040938 11.465622 20 C 4.706008 4.194279 3.475003 4.543032 11.514177 21 C 5.781614 4.333146 3.758427 2.409430 9.954670 22 C 7.088227 5.394851 5.043147 1.300228 8.874959 23 C 9.193344 7.252290 7.176653 2.307780 7.766708 24 C 9.304813 7.565029 7.249218 1.377644 6.863800 25 C 10.633391 8.977556 8.575959 2.459426 5.388839 26 C 11.809307 10.034612 9.737901 3.740650 4.831591 27 C 13.045130 11.337284 10.973665 4.879267 3.508944 28 C 13.220988 11.686598 11.179083 5.072663 2.596050 29 C 12.191760 10.803101 10.192255 4.226009 3.509945 30 C 10.862983 9.428874 8.851604 2.840321 4.833521 31 C 14.583489 13.095670 12.551861 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576349 16.185373 33 H 2.151938 3.226383 2.129342 7.331530 14.509825 34 H 5.894298 4.218082 4.477549 4.119749 11.225408 35 H 7.448491 6.903211 6.570966 5.474425 10.937358 36 H 6.026706 4.879632 4.034413 2.564794 9.715326 37 H 10.052088 8.029082 8.068971 3.350892 7.730579 38 H 11.846402 9.943386 9.782242 4.094708 5.635357 39 H 13.955860 12.175949 11.877068 5.844903 3.487277 40 H 12.514663 11.283044 10.572279 4.860806 3.489032 41 H 10.086272 8.803284 8.125969 2.466301 5.652424 42 H 3.931495 3.305284 2.069411 4.941661 12.123975 43 H 4.147419 2.789978 2.085687 5.107581 12.423504 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620615 1.516421 0.000000 15 C 4.651663 4.123911 2.679836 1.556810 0.000000 16 C 5.054771 5.058654 3.892843 2.587049 1.483644 17 C 5.768385 5.749560 4.984891 3.820854 2.456185 18 C 6.323606 5.872437 5.296600 4.363461 2.818346 19 C 5.754449 4.921001 4.476761 3.858977 2.417107 20 C 4.815791 3.857224 3.150639 2.663621 1.473781 21 C 5.482139 4.792818 2.596565 1.471410 1.575565 22 C 6.616661 6.176476 3.879161 2.616941 2.673206 23 C 8.507463 8.404661 6.080720 4.784810 4.870151 24 C 8.802692 8.378490 6.030821 4.829510 4.730004 25 C 10.203439 9.648869 7.307351 6.184193 5.974198 26 C 11.285935 10.868868 8.483722 7.328111 7.195650 27 C 12.579609 12.061608 9.688000 8.579701 8.374964 28 C 12.891499 12.166948 9.866471 8.845751 8.518967 29 C 11.965876 11.099465 8.883857 7.933782 7.525717 30 C 10.599858 9.794758 7.556431 6.562999 6.190479 31 C 14.291729 13.506365 11.228316 10.243969 9.882127 32 H 1.080276 3.135951 4.463152 4.879597 5.419910 33 H 3.151397 1.080335 2.874137 4.065697 4.433468 34 H 5.149546 5.491351 4.171492 2.767695 2.225735 35 H 7.391343 6.921449 6.321634 5.349449 3.795242 36 H 5.952341 4.887296 2.759249 2.183888 2.210241 37 H 9.278938 9.327620 7.024234 5.724511 5.841905 38 H 11.210047 10.980661 8.580039 7.379469 7.366660 39 H 13.431723 13.001130 10.602638 9.474136 9.315743 40 H 12.398647 11.382397 9.272058 8.418286 7.928023 41 H 9.924907 8.984275 6.846225 5.938457 5.481053 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897865 3.170902 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636338 3.729876 4.052069 3.624838 2.650159 22 C 3.092660 4.135017 4.649199 4.579708 3.878134 23 C 4.718197 5.569402 6.307010 6.611237 6.137376 24 C 4.833701 5.573203 6.001691 6.182347 5.779600 25 C 6.094676 6.660957 6.900974 7.105823 6.849911 26 C 7.172744 7.728024 8.082133 8.395414 8.157427 27 C 8.381257 8.833835 9.055049 9.369127 9.222066 28 C 8.656482 9.010127 9.005421 9.230142 9.168025 29 C 7.798039 8.124725 7.972125 8.083589 8.035586 30 C 6.483536 6.908643 6.851710 6.937825 6.793243 31 C 10.024067 10.306634 10.218859 10.447935 10.453133 32 H 5.582342 6.220308 6.902693 6.486658 5.656852 33 H 5.540248 6.146022 6.023078 4.903313 3.887676 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385027 4.368148 3.693207 2.727978 37 H 5.536810 6.330112 7.157619 7.569116 7.140504 38 H 7.225927 7.856004 8.393613 8.769937 8.468448 39 H 9.246961 9.701324 9.994775 10.366117 10.219165 40 H 8.292964 8.531403 8.197594 8.227306 8.255085 41 H 5.928146 6.327349 6.119280 6.070607 5.927835 42 H 4.310609 5.248959 5.263814 4.244435 2.945129 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309964 7.333524 9.053363 9.471162 10.902316 33 H 5.002883 6.454099 8.788200 8.598622 9.772771 34 H 2.964925 3.067704 4.270521 4.687967 6.036510 35 H 4.858424 5.260353 6.671363 6.278321 6.992195 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470464 3.733068 4.038157 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199312 7.343152 43 H 3.081658 4.108572 6.086777 6.124485 7.397211 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629707 12.757677 11.381157 33 H 11.050502 12.173463 12.159537 11.018944 9.769879 34 H 6.968412 8.247941 8.695394 7.980265 6.649382 35 H 8.122261 8.979042 8.848427 7.833099 6.839035 36 H 6.261116 7.325514 7.309317 6.224355 4.934104 37 H 2.912920 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601370 9.716038 9.741263 8.657727 7.390701 43 H 8.486336 9.700912 9.954375 9.052001 7.739468 31 32 33 34 35 31 C 0.000000 32 H 15.043804 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092856 5.545547 6.112546 0.000000 35 H 9.976236 7.940913 7.014258 4.185935 0.000000 36 H 8.628584 6.877397 4.862721 3.975742 5.102258 37 H 6.624867 9.745705 9.765947 4.961054 7.463613 38 H 4.587227 11.773288 11.260084 6.861058 8.498162 39 H 2.673161 14.057186 13.151617 9.032921 9.902229 40 H 2.673733 13.235334 11.204419 8.595539 7.992991 41 H 4.601418 10.754053 8.888953 6.245464 6.144813 42 H 11.049355 5.193823 2.567973 4.796048 6.230219 43 H 11.315219 4.804200 3.524016 4.760388 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252481 0.000000 39 H 8.324506 4.699808 2.461203 0.000000 40 H 6.547595 6.332083 4.958371 4.300149 0.000000 41 H 4.131951 4.784579 4.295095 4.957958 2.484111 42 H 2.488558 7.486897 8.828685 10.682524 8.926433 43 H 3.233014 6.967310 8.513364 10.567593 9.494019 41 42 43 41 H 0.000000 42 H 6.576253 0.000000 43 H 7.116797 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266055 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3965830516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3373. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3143 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2269 209. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000672 -0.000000240 -0.000000712 2 9 -0.000000348 0.000000192 0.000000422 3 9 -0.000000829 0.000001406 0.000000514 4 8 0.000000241 0.000000878 -0.000000739 5 1 0.000000282 0.000001230 -0.000000807 6 7 -0.000000539 0.000002793 -0.000000385 7 7 0.000000032 0.000002046 -0.000000624 8 7 -0.000000250 0.000001912 -0.000000461 9 7 0.000000139 -0.000000521 0.000000013 10 7 0.000000343 -0.000003424 0.000000832 11 6 -0.000000183 0.000002495 -0.000000663 12 6 -0.000000526 0.000002352 -0.000000147 13 6 -0.000000071 0.000001513 -0.000000476 14 6 0.000000009 0.000000918 -0.000000296 15 6 -0.000000333 0.000000788 0.000000116 16 6 -0.000000144 0.000000452 0.000000091 17 6 -0.000000542 0.000000358 0.000000463 18 6 -0.000000848 0.000000372 0.000000809 19 6 -0.000000767 0.000000758 0.000000900 20 6 -0.000000666 0.000001009 0.000000584 21 6 -0.000000028 0.000000424 -0.000000103 22 6 0.000000148 -0.000000135 -0.000000258 23 6 0.000000656 -0.000000922 -0.000000544 24 6 0.000000449 -0.000001018 -0.000000201 25 6 0.000000418 -0.000001549 0.000000023 26 6 0.000000733 -0.000001988 -0.000000167 27 6 0.000000700 -0.000002530 0.000000015 28 6 0.000000381 -0.000002500 0.000000456 29 6 0.000000075 -0.000002054 0.000000624 30 6 0.000000095 -0.000001558 0.000000430 31 6 0.000000359 -0.000003052 0.000000634 32 1 -0.000000131 0.000002646 -0.000000852 33 1 -0.000000731 0.000002414 0.000000026 34 1 0.000000060 0.000000386 -0.000000230 35 1 -0.000000967 0.000000113 0.000001204 36 1 -0.000000211 0.000000441 0.000000127 37 1 0.000000962 -0.000001237 -0.000000768 38 1 0.000000968 -0.000001998 -0.000000498 39 1 0.000000936 -0.000002855 -0.000000118 40 1 -0.000000171 -0.000002064 0.000000972 41 1 -0.000000127 -0.000001198 0.000000597 42 1 -0.000000339 0.000001455 -0.000000104 43 1 0.000000094 0.000001493 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000032 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 193 DE= -3.32D-11 DEPred=-1.91D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.01965780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70662 0.29338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 -0.00000 0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 -0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.308990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602480 5.320584 7.275787 2 9 0 -1.119153 7.952036 3.828792 3 9 0 3.884856 9.618821 3.853069 4 8 0 3.103388 5.632189 4.900496 5 1 0 3.261709 5.388481 3.966747 6 7 0 5.284403 7.423978 0.958196 7 7 0 4.383086 6.024213 2.473711 8 7 0 4.961327 7.076815 3.091397 9 7 0 2.044154 7.546161 8.476810 10 7 0 -0.357426 9.391260 15.466288 11 6 0 4.599626 6.279316 1.195779 12 6 0 5.489952 7.900227 2.173462 13 6 0 4.931845 7.178738 4.542065 14 6 0 3.527088 6.935597 5.058857 15 6 0 2.413293 8.014040 4.917154 16 6 0 1.054576 7.524848 4.576893 17 6 0 0.110749 8.382446 4.145522 18 6 0 0.345737 9.813701 4.261787 19 6 0 1.634883 10.188163 4.203238 20 6 0 2.660068 9.353690 4.354599 21 6 0 3.056708 7.588227 6.290874 22 6 0 2.273416 6.928340 7.355950 23 6 0 0.972426 5.537706 8.855435 24 6 0 1.307091 6.770672 9.344715 25 6 0 0.949169 7.317501 10.667130 26 6 0 0.335745 6.520324 11.642479 27 6 0 -0.003995 7.049144 12.877414 28 6 0 0.273126 8.393229 13.154186 29 6 0 0.890753 9.198534 12.191441 30 6 0 1.224880 8.659425 10.958112 31 6 0 -0.076158 8.946293 14.435031 32 1 0 4.250958 5.616876 0.416934 33 1 0 5.997905 8.817134 2.434972 34 1 0 0.823173 6.473130 4.691296 35 1 0 -0.477178 10.450437 4.580981 36 1 0 3.682823 8.380614 6.688899 37 1 0 0.394894 4.755523 9.325782 38 1 0 0.127426 5.474648 11.443562 39 1 0 -0.477847 6.429105 13.629925 40 1 0 1.103638 10.238281 12.413225 41 1 0 1.703031 9.273211 10.204114 42 1 0 5.311351 8.158862 4.820304 43 1 0 5.575024 6.403480 4.967587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826982 4.935594 4.195359 0.000000 5 H 3.702350 5.077676 4.277501 0.977930 0.000000 6 N 7.608730 7.037378 3.893116 4.848615 4.157633 7 N 5.593460 5.985597 3.882276 2.771389 1.972510 8 N 5.645823 6.187245 2.863692 2.968455 2.550571 9 N 2.567242 5.636961 5.391019 4.192289 5.145746 10 N 9.353927 11.750869 12.365905 11.736430 12.702749 11 C 6.846060 6.514229 4.327167 4.047521 3.203415 12 C 6.913806 6.813447 2.889806 4.275090 3.806547 13 C 4.691550 6.141769 2.743156 2.421475 2.515028 14 C 3.350695 4.912612 2.963379 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918329 16 C 3.527465 2.338213 3.594319 2.807937 3.131737 17 C 4.625885 1.340982 3.982215 4.133980 4.350211 18 C 5.554431 2.408150 3.567968 5.049518 5.307778 19 C 5.756295 3.567238 2.347157 4.837311 5.073404 20 C 5.090950 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861278 3.279030 2.400295 3.206630 22 C 1.743978 4.999832 4.701660 2.897950 3.851569 23 C 1.714468 5.955739 7.082473 4.493492 5.400218 24 C 2.543713 6.140659 6.701866 4.926856 5.886725 25 C 3.989449 7.172410 7.768254 6.382398 7.346026 26 C 4.702340 8.075905 9.103394 7.341864 8.292117 27 C 6.078397 9.161678 10.157027 8.677258 9.634449 28 C 6.764903 9.439072 10.052734 9.151891 10.117765 29 C 6.301485 8.690649 8.869597 8.412636 9.369287 30 C 4.984973 7.538043 7.647062 7.027635 7.982915 31 C 8.198681 10.703677 11.319004 10.583012 11.549214 32 H 7.358402 6.777303 5.287402 4.628119 3.692147 33 H 7.414790 7.303673 2.668085 4.959931 4.646372 34 H 2.935179 2.589151 4.468994 2.439330 2.765482 35 H 6.156488 2.686992 4.499865 6.011494 6.322971 36 H 3.746472 5.605611 3.100953 3.329860 4.066978 37 H 2.445412 6.536585 8.110617 5.261904 6.110526 38 H 4.423785 8.104082 9.429106 7.189776 8.107646 39 H 6.777289 9.939457 11.171141 9.469067 10.413654 40 H 7.129226 9.157523 9.021928 9.036381 9.976013 41 H 4.920210 7.096123 6.724253 6.583798 7.511681 42 H 5.276452 6.509782 2.258741 3.356428 3.550297 43 H 4.720334 6.964688 3.799636 2.590053 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619979 6.142708 0.000000 10 N 15.690288 14.234343 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894484 12.337353 14 C 4.487994 2.871643 2.438829 3.775485 11.376922 15 C 4.925931 3.716169 3.271737 3.609200 10.993536 16 C 5.567457 4.213580 4.203586 4.023565 11.138050 17 C 6.151780 5.158399 5.132637 4.816377 11.375264 18 C 6.404288 5.818730 5.492179 5.078659 11.234489 19 C 5.611595 5.280375 4.688486 5.040942 11.465629 20 C 4.706004 4.194276 3.475001 4.543032 11.514179 21 C 5.781613 4.333145 3.758426 2.409430 9.954670 22 C 7.088226 5.394850 5.043146 1.300228 8.874959 23 C 9.193343 7.252289 7.176652 2.307780 7.766708 24 C 9.304811 7.565027 7.249217 1.377644 6.863800 25 C 10.633390 8.977555 8.575959 2.459426 5.388839 26 C 11.809306 10.034610 9.737900 3.740650 4.831591 27 C 13.045129 11.337283 10.973665 4.879267 3.508944 28 C 13.220987 11.686597 11.179083 5.072663 2.596050 29 C 12.191760 10.803101 10.192256 4.226009 3.509945 30 C 10.862982 9.428874 8.851605 2.840321 4.833521 31 C 14.583488 13.095670 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185371 33 H 2.151938 3.226383 2.129342 7.331530 14.509826 34 H 5.894295 4.218079 4.477548 4.119747 11.225407 35 H 7.448479 6.903203 6.570961 5.474433 10.937371 36 H 6.026704 4.879631 4.034413 2.564795 9.715327 37 H 10.052087 8.029080 8.068970 3.350892 7.730579 38 H 11.846400 9.943384 9.782239 4.094708 5.635358 39 H 13.955859 12.175948 11.877067 5.844903 3.487277 40 H 12.514663 11.283044 10.572281 4.860807 3.489032 41 H 10.086272 8.803284 8.125970 2.466301 5.652424 42 H 3.931495 3.305284 2.069411 4.941661 12.123977 43 H 4.147420 2.789978 2.085687 5.107583 12.423506 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516421 0.000000 15 C 4.651661 4.123909 2.679837 1.556810 0.000000 16 C 5.054766 5.058650 3.892842 2.587049 1.483643 17 C 5.768375 5.749554 4.984889 3.820853 2.456185 18 C 6.323595 5.872429 5.296600 4.363461 2.818346 19 C 5.754440 4.920995 4.476761 3.858977 2.417107 20 C 4.815787 3.857221 3.150639 2.663621 1.473781 21 C 5.482137 4.792817 2.596565 1.471410 1.575565 22 C 6.616659 6.176475 3.879161 2.616941 2.673206 23 C 8.507461 8.404660 6.080719 4.784809 4.870152 24 C 8.802691 8.378489 6.030821 4.829510 4.730004 25 C 10.203438 9.648869 7.307351 6.184193 5.974198 26 C 11.285934 10.868866 8.483721 7.328110 7.195650 27 C 12.579608 12.061607 9.688000 8.579701 8.374965 28 C 12.891498 12.166948 9.866472 8.845751 8.518966 29 C 11.965874 11.099466 8.883859 7.933782 7.525716 30 C 10.599857 9.794758 7.556433 6.562999 6.190478 31 C 14.291728 13.506365 11.228317 10.243969 9.882127 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874137 4.065697 4.433467 34 H 5.149543 5.491349 4.171491 2.767695 2.225735 35 H 7.391331 6.921442 6.321634 5.349450 3.795243 36 H 5.952339 4.887295 2.759249 2.183887 2.210241 37 H 9.278937 9.327618 7.024233 5.724510 5.841906 38 H 11.210045 10.980659 8.580037 7.379467 7.366661 39 H 13.431721 13.001129 10.602637 9.474135 9.315743 40 H 12.398646 11.382398 9.272062 8.418287 7.928021 41 H 9.924906 8.984276 6.846229 5.938458 5.481051 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897865 3.170902 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624841 2.650159 22 C 3.092660 4.135020 4.649204 4.579711 3.878135 23 C 4.718199 5.569408 6.307018 6.611243 6.137377 24 C 4.833702 5.573209 6.001699 6.182352 5.779601 25 C 6.094677 6.660963 6.900983 7.105829 6.849911 26 C 7.172747 7.728032 8.082144 8.395422 8.157428 27 C 8.381259 8.833843 9.055060 9.369135 9.222068 28 C 8.656483 9.010133 9.005430 9.230149 9.168026 29 C 7.798039 8.124729 7.972132 8.083594 8.035586 30 C 6.483535 6.908646 6.851717 6.937829 6.793243 31 C 10.024068 10.306640 10.218869 10.447942 10.453134 32 H 5.582336 6.220296 6.902680 6.486648 5.656847 33 H 5.540246 6.146018 6.023072 4.903309 3.887675 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368153 3.693210 2.727978 37 H 5.536813 6.330119 7.157628 7.569122 7.140506 38 H 7.225931 7.856014 8.393625 8.769946 8.468450 39 H 9.246965 9.701334 9.994788 10.366126 10.219167 40 H 8.292963 8.531405 8.197599 8.227310 8.255085 41 H 5.928143 6.327350 6.119283 6.070609 5.927834 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869445 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333522 9.053361 9.471160 10.902314 33 H 5.002882 6.454098 8.788199 8.598621 9.772771 34 H 2.964924 3.067703 4.270521 4.687966 6.036508 35 H 4.858429 5.260359 6.671374 6.278331 6.992207 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144000 6.479122 6.199312 7.343153 43 H 3.081659 4.108572 6.086775 6.124486 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757675 11.381155 33 H 11.050501 12.173462 12.159537 11.018946 9.769880 34 H 6.968412 8.247941 8.695392 7.980262 6.649379 35 H 8.122277 8.979058 8.848441 7.833109 6.839044 36 H 6.261115 7.325514 7.309318 6.224357 4.934106 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716038 9.741264 8.657729 7.390704 43 H 8.486335 9.700912 9.954377 9.052005 7.739472 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092854 5.545543 6.112545 0.000000 35 H 9.976249 7.940899 7.014252 4.185935 0.000000 36 H 8.628585 6.877396 4.862720 3.975741 5.102264 37 H 6.624867 9.745703 9.765945 4.961055 7.463625 38 H 4.587227 11.773286 11.260082 6.861059 8.498179 39 H 2.673161 14.057184 13.151616 9.032922 9.902247 40 H 2.673733 13.235332 11.204421 8.595535 7.992999 41 H 4.601418 10.754051 8.888954 6.245460 6.144818 42 H 11.049356 5.193823 2.567973 4.796049 6.230222 43 H 11.315222 4.804200 3.524016 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610016 2.252481 0.000000 39 H 8.324506 4.699808 2.461204 0.000000 40 H 6.547597 6.332082 4.958371 4.300149 0.000000 41 H 4.131954 4.784579 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828683 10.682523 8.926438 43 H 3.233016 6.967307 8.513360 10.567592 9.494025 41 42 43 41 H 0.000000 42 H 6.576257 0.000000 43 H 7.116804 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966473713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2421 1971. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000571 -0.000000266 -0.000000689 2 9 -0.000000358 0.000000214 0.000000440 3 9 -0.000000901 0.000001409 0.000000549 4 8 0.000000299 0.000000854 -0.000000752 5 1 0.000000289 0.000001249 -0.000000797 6 7 -0.000000472 0.000002787 -0.000000440 7 7 0.000000100 0.000002139 -0.000000634 8 7 -0.000000276 0.000001918 -0.000000544 9 7 0.000000147 -0.000000568 0.000000053 10 7 0.000000338 -0.000003425 0.000000827 11 6 -0.000000250 0.000002379 -0.000000635 12 6 -0.000000585 0.000002355 0.000000009 13 6 -0.000000061 0.000001476 -0.000000522 14 6 0.000000011 0.000000968 -0.000000377 15 6 -0.000000283 0.000000790 0.000000095 16 6 -0.000000188 0.000000484 0.000000066 17 6 -0.000000532 0.000000262 0.000000445 18 6 -0.000000810 0.000000475 0.000000923 19 6 -0.000000722 0.000000650 0.000000962 20 6 -0.000000674 0.000001034 0.000000388 21 6 -0.000000078 0.000000451 -0.000000028 22 6 0.000000221 -0.000000135 -0.000000239 23 6 0.000000696 -0.000000887 -0.000000522 24 6 0.000000423 -0.000001025 -0.000000176 25 6 0.000000420 -0.000001545 0.000000011 26 6 0.000000720 -0.000001971 -0.000000220 27 6 0.000000664 -0.000002588 -0.000000009 28 6 0.000000385 -0.000002526 0.000000418 29 6 0.000000140 -0.000002012 0.000000586 30 6 0.000000116 -0.000001617 0.000000429 31 6 0.000000346 -0.000003005 0.000000729 32 1 -0.000000101 0.000002632 -0.000000873 33 1 -0.000000733 0.000002432 0.000000018 34 1 0.000000069 0.000000380 -0.000000247 35 1 -0.000000985 0.000000130 0.000001220 36 1 -0.000000215 0.000000445 0.000000117 37 1 0.000000940 -0.000001227 -0.000000776 38 1 0.000000940 -0.000001986 -0.000000496 39 1 0.000000904 -0.000002855 -0.000000122 40 1 -0.000000147 -0.000002057 0.000000985 41 1 -0.000000112 -0.000001194 0.000000613 42 1 -0.000000352 0.000001464 -0.000000095 43 1 0.000000097 0.000001510 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000041 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= 2.23D-11 DEPred=-3.31D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.94032478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 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0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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=-1.012390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602479 5.320587 7.275781 2 9 0 -1.119169 7.952031 3.828824 3 9 0 3.884833 9.618822 3.853038 4 8 0 3.103396 5.632190 4.900495 5 1 0 3.261721 5.388480 3.966747 6 7 0 5.284418 7.423966 0.958193 7 7 0 4.383104 6.024206 2.473714 8 7 0 4.961333 7.076818 3.091394 9 7 0 2.044158 7.546162 8.476808 10 7 0 -0.357426 9.391261 15.466284 11 6 0 4.599649 6.279300 1.195781 12 6 0 5.489955 7.900227 2.173456 13 6 0 4.931844 7.178751 4.542062 14 6 0 3.527088 6.935602 5.058852 15 6 0 2.413289 8.014038 4.917149 16 6 0 1.054570 7.524843 4.576895 17 6 0 0.110736 8.382442 4.145544 18 6 0 0.345721 9.813697 4.261817 19 6 0 1.634866 10.188160 4.203253 20 6 0 2.660056 9.353689 4.354592 21 6 0 3.056707 7.588231 6.290869 22 6 0 2.273418 6.928342 7.355946 23 6 0 0.972426 5.537708 8.855430 24 6 0 1.307093 6.770673 9.344712 25 6 0 0.949171 7.317502 10.667127 26 6 0 0.335720 6.520333 11.642465 27 6 0 -0.004020 7.049152 12.877400 28 6 0 0.273128 8.393229 13.154183 29 6 0 0.890781 9.198527 12.191449 30 6 0 1.224907 8.659417 10.958120 31 6 0 -0.076157 8.946294 14.435028 32 1 0 4.250992 5.616850 0.416939 33 1 0 5.997899 8.817141 2.434962 34 1 0 0.823173 6.473123 4.691291 35 1 0 -0.477191 10.450428 4.581029 36 1 0 3.682818 8.380621 6.688894 37 1 0 0.394894 4.755525 9.325777 38 1 0 0.127378 5.474662 11.443540 39 1 0 -0.477894 6.429119 13.629902 40 1 0 1.103687 10.238268 12.413241 41 1 0 1.703079 9.273198 10.204129 42 1 0 5.311340 8.158881 4.820294 43 1 0 5.575030 6.403503 4.967591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119901 0.000000 3 F 5.949717 5.274354 0.000000 4 O 2.826983 4.935605 4.195359 0.000000 5 H 3.702351 5.077698 4.277498 0.977930 0.000000 6 N 7.608732 7.037421 3.893116 4.848614 4.157632 7 N 5.593461 5.985636 3.882276 2.771388 1.972510 8 N 5.645825 6.187269 2.863693 2.968454 2.550570 9 N 2.567241 5.636943 5.391035 4.192289 5.145746 10 N 9.353927 11.750835 12.365923 11.736431 12.702750 11 C 6.846061 6.514278 4.327167 4.047521 3.203414 12 C 6.913807 6.813475 2.889806 4.275090 3.806546 13 C 4.691553 6.141777 2.743161 2.421476 2.515029 14 C 3.350697 4.912617 2.963383 1.379664 1.912250 15 C 3.670863 3.696831 2.423449 2.479863 2.918331 16 C 3.527454 2.338214 3.594315 2.807942 3.131748 17 C 4.625866 1.340981 3.982211 4.133987 4.350228 18 C 5.554409 2.408150 3.567967 5.049522 5.307793 19 C 5.756279 3.567237 2.347157 4.837311 5.073413 20 C 5.090946 4.064925 1.349789 3.787363 4.029307 21 C 2.868282 4.861271 3.279041 2.400295 3.206631 22 C 1.743979 4.999817 4.701671 2.897950 3.851570 23 C 1.714468 5.955711 7.082481 4.493492 5.400219 24 C 2.543713 6.140633 6.701879 4.926856 5.886726 25 C 3.989449 7.172381 7.768269 6.382398 7.346027 26 C 4.702339 8.075856 9.103407 7.341866 8.292119 27 C 6.078397 9.161631 10.157041 8.677259 9.634451 28 C 6.764903 9.439040 10.052751 9.151892 10.117766 29 C 6.301485 8.690636 8.869617 8.412635 9.369287 30 C 4.984974 7.538034 7.647081 7.027634 7.982915 31 C 8.198681 10.703644 11.319022 10.583012 11.549215 32 H 7.358404 6.777363 5.287402 4.628118 3.692146 33 H 7.414792 7.303692 2.668086 4.959930 4.646370 34 H 2.935174 2.589152 4.468988 2.439334 2.765490 35 H 6.156459 2.686994 4.499865 6.011495 6.322984 36 H 3.746473 5.605602 3.100973 3.329861 4.066979 37 H 2.445412 6.536554 8.110623 5.261905 6.110526 38 H 4.423785 8.104020 9.429117 7.189780 8.107649 39 H 6.777289 9.939398 11.171154 9.469070 10.413656 40 H 7.129227 9.157521 9.021950 9.036379 9.976013 41 H 4.920211 7.096132 6.724275 6.583796 7.511680 42 H 5.276455 6.509781 2.258746 3.356429 3.550297 43 H 4.720340 6.964698 3.799640 2.590057 2.717234 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188027 6.619982 6.142709 0.000000 10 N 15.690295 14.234345 13.666885 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819771 15.424142 12 C 1.321338 2.198801 1.341661 7.192435 14.598436 13 C 3.609509 2.431492 1.454543 4.894482 12.337351 14 C 4.487997 2.871645 2.438830 3.775485 11.376922 15 C 4.925941 3.716177 3.271740 3.609202 10.993538 16 C 5.567476 4.213599 4.203597 4.023563 11.138045 17 C 6.151818 5.158432 5.132657 4.816361 11.375239 18 C 6.404332 5.818764 5.492200 5.078637 11.234454 19 C 5.611631 5.280400 4.688502 5.040927 11.465608 20 C 4.706021 4.194289 3.475009 4.543033 11.514179 21 C 5.781619 4.333149 3.758428 2.409430 9.954671 22 C 7.088230 5.394852 5.043147 1.300228 8.874959 23 C 9.193345 7.252290 7.176653 2.307780 7.766709 24 C 9.304816 7.565029 7.249219 1.377644 6.863800 25 C 10.633395 8.977557 8.575960 2.459426 5.388839 26 C 11.809312 10.034613 9.737904 3.740651 4.831591 27 C 13.045135 11.337286 10.973668 4.879268 3.508945 28 C 13.220994 11.686599 11.179084 5.072663 2.596051 29 C 12.191766 10.803102 10.192254 4.226008 3.509945 30 C 10.862988 9.428875 8.851602 2.840320 4.833521 31 C 14.583495 13.095672 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576354 16.185378 33 H 2.151938 3.226383 2.129342 7.331532 14.509829 34 H 5.894305 4.218090 4.477553 4.119752 11.225410 35 H 7.448526 6.903237 6.570981 5.474400 10.937320 36 H 6.026711 4.879635 4.034415 2.564794 9.715326 37 H 10.052088 8.029081 8.068971 3.350892 7.730580 38 H 11.846406 9.943389 9.782247 4.094710 5.635357 39 H 13.955865 12.175951 11.877072 5.844904 3.487277 40 H 12.514669 11.283045 10.572277 4.860805 3.489032 41 H 10.086277 8.803284 8.125965 2.466298 5.652424 42 H 3.931495 3.305284 2.069411 4.941660 12.123975 43 H 4.147418 2.789978 2.085687 5.107576 12.423497 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062565 3.620616 1.516421 0.000000 15 C 4.651673 4.123915 2.679834 1.556808 0.000000 16 C 5.054789 5.058663 3.892845 2.587051 1.483644 17 C 5.768418 5.749579 4.984895 3.820856 2.456185 18 C 6.323641 5.872458 5.296602 4.363461 2.818345 19 C 5.754477 4.921018 4.476761 3.858975 2.417105 20 C 4.815805 3.857232 3.150639 2.663621 1.473781 21 C 5.482143 4.792820 2.596563 1.471411 1.575565 22 C 6.616663 6.176477 3.879160 2.616941 2.673206 23 C 8.507463 8.404662 6.080721 4.784810 4.870149 24 C 8.802695 8.378492 6.030821 4.829511 4.730004 25 C 10.203442 9.648872 7.307350 6.184193 5.974199 26 C 11.285938 10.868872 8.483726 7.328113 7.195647 27 C 12.579612 12.061612 9.688004 8.579703 8.374962 28 C 12.891503 12.166951 9.866470 8.845752 8.518968 29 C 11.965880 11.099467 8.883851 7.933781 7.525722 30 C 10.599863 9.794759 7.556425 6.562997 6.190484 31 C 14.291734 13.506369 11.228315 10.243970 9.882128 32 H 1.080276 3.135951 4.463152 4.879600 5.419921 33 H 3.151397 1.080335 2.874137 4.065698 4.433470 34 H 5.149556 5.491355 4.171494 2.767697 2.225736 35 H 7.391381 6.921471 6.321633 5.349446 3.795240 36 H 5.952345 4.887300 2.759247 2.183888 2.210242 37 H 9.278937 9.327620 7.024235 5.724511 5.841903 38 H 11.210049 10.980667 8.580048 7.379472 7.366654 39 H 13.431725 13.001136 10.602644 9.474139 9.315738 40 H 12.398652 11.382398 9.272049 8.418285 7.928030 41 H 9.924912 8.984275 6.846214 5.938455 5.481063 42 H 4.144445 2.665437 1.087237 2.176437 2.903284 43 H 3.897864 3.170900 1.093514 2.117905 3.548657 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751292 2.363667 1.343706 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729871 4.052060 3.624831 2.650159 22 C 3.092657 4.135007 4.649185 4.579698 3.878134 23 C 4.718190 5.569385 6.306990 6.611224 6.137373 24 C 4.833696 5.573187 6.001670 6.182334 5.779600 25 C 6.094671 6.660940 6.900952 7.105809 6.849911 26 C 7.172731 7.727994 8.082099 8.395393 8.157422 27 C 8.381245 8.833807 9.055015 9.369106 9.222063 28 C 8.656478 9.010109 9.005397 9.230128 9.168026 29 C 7.798043 8.124719 7.972113 8.083583 8.035591 30 C 6.483541 6.908638 6.851700 6.937820 6.793249 31 C 10.024063 10.306616 10.218835 10.447921 10.453134 32 H 5.582363 6.220346 6.902734 6.486690 5.656868 33 H 5.540254 6.146035 6.023092 4.903325 3.887681 34 H 1.082934 2.109717 3.401741 3.833866 3.432953 35 H 3.302326 2.193598 1.088351 2.161547 3.331129 36 H 3.478589 4.385020 4.368137 3.693199 2.727979 37 H 5.536802 6.330094 7.157598 7.569102 7.140501 38 H 7.225907 7.855966 8.393571 8.769911 8.468440 39 H 9.246945 9.701289 9.994735 10.366092 10.219159 40 H 8.292973 8.531404 8.197590 8.227307 8.255094 41 H 5.928159 6.327358 6.119284 6.070612 5.927847 42 H 4.310607 5.248957 5.263808 4.244428 2.945124 43 H 4.673820 5.869452 6.282770 5.516586 4.192426 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309969 7.333527 9.053363 9.471165 10.902320 33 H 5.002884 6.454100 8.788201 8.598624 9.772774 34 H 2.964927 3.067706 4.270519 4.687968 6.036511 35 H 4.858411 5.260333 6.671335 6.278291 6.992162 36 H 1.085505 2.130841 4.485784 3.910162 4.942609 37 H 4.931545 3.482847 1.080083 2.212078 2.944515 38 H 6.292707 4.840154 2.723305 2.734310 2.161994 39 H 8.227901 6.868876 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896653 4.634810 3.406416 41 H 4.470462 3.733066 4.038159 2.675450 2.146507 42 H 2.751655 4.143999 6.479124 6.199312 7.343152 43 H 3.081655 4.108569 6.086777 6.124482 7.397206 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923006 13.244610 13.629712 12.757684 11.381163 33 H 11.050508 12.173468 12.159540 11.018945 9.769880 34 H 6.968404 8.247935 8.695395 7.980273 6.649392 35 H 8.122214 8.978994 8.848391 7.833077 6.839016 36 H 6.261119 7.325516 7.309317 6.224352 4.934100 37 H 2.912918 4.246632 5.282463 5.310202 4.312058 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716043 9.741263 8.657721 7.390695 43 H 8.486340 9.700914 9.954369 9.051987 7.739454 31 32 33 34 35 31 C 0.000000 32 H 15.043810 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092857 5.545559 6.112547 0.000000 35 H 9.976198 7.940959 7.014273 4.185936 0.000000 36 H 8.628584 6.877402 4.862724 3.975744 5.102242 37 H 6.624868 9.745704 9.765947 4.961051 7.463584 38 H 4.587227 11.773289 11.260091 6.861043 8.498106 39 H 2.673161 14.057188 13.151625 9.032911 9.902173 40 H 2.673733 13.235342 11.204418 8.595552 7.992980 41 H 4.601418 10.754061 8.888950 6.245482 6.144811 42 H 11.049355 5.193823 2.567972 4.796047 6.230210 43 H 11.315213 4.804199 3.524014 4.760392 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610023 2.252475 0.000000 39 H 8.324511 4.699805 2.461203 0.000000 40 H 6.547589 6.332085 4.958371 4.300149 0.000000 41 H 4.131942 4.784582 4.295095 4.957958 2.484111 42 H 2.488557 7.486899 8.828696 10.682532 8.926424 43 H 3.233008 6.967311 8.513376 10.567600 9.494000 41 42 43 41 H 0.000000 42 H 6.576240 0.000000 43 H 7.116775 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266053 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3964953918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2305 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3340 2656. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000000225 -0.000000662 2 9 -0.000000385 0.000000162 0.000000395 3 9 -0.000000609 0.000001464 0.000000464 4 8 0.000000263 0.000000955 -0.000000674 5 1 0.000000296 0.000001211 -0.000000881 6 7 -0.000000664 0.000002671 -0.000000224 7 7 -0.000000067 0.000001817 -0.000000772 8 7 -0.000000241 0.000001976 -0.000000299 9 7 0.000000183 -0.000000507 -0.000000104 10 7 0.000000360 -0.000003449 0.000000816 11 6 -0.000000105 0.000002643 -0.000000751 12 6 -0.000000387 0.000002433 -0.000000460 13 6 -0.000000192 0.000001463 -0.000000266 14 6 -0.000000018 0.000000955 -0.000000273 15 6 -0.000000384 0.000000599 0.000000116 16 6 -0.000000134 0.000000458 0.000000138 17 6 -0.000000411 0.000000599 0.000000446 18 6 -0.000000863 0.000000271 0.000000881 19 6 -0.000001149 0.000000875 0.000000825 20 6 -0.000000678 0.000000902 0.000000712 21 6 0.000000039 0.000000369 -0.000000160 22 6 0.000000098 -0.000000083 -0.000000243 23 6 0.000000628 -0.000001027 -0.000000559 24 6 0.000000459 -0.000001002 -0.000000243 25 6 0.000000404 -0.000001540 0.000000050 26 6 0.000000669 -0.000002047 -0.000000067 27 6 0.000000732 -0.000002441 0.000000029 28 6 0.000000382 -0.000002484 0.000000476 29 6 0.000000018 -0.000002108 0.000000697 30 6 0.000000111 -0.000001435 0.000000483 31 6 0.000000377 -0.000003065 0.000000521 32 1 -0.000000116 0.000002684 -0.000000786 33 1 -0.000000733 0.000002422 0.000000051 34 1 0.000000068 0.000000426 -0.000000231 35 1 -0.000000860 0.000000063 0.000001147 36 1 -0.000000200 0.000000449 0.000000112 37 1 0.000000949 -0.000001263 -0.000000747 38 1 0.000000980 -0.000002016 -0.000000505 39 1 0.000000950 -0.000002872 -0.000000140 40 1 -0.000000166 -0.000002082 0.000000944 41 1 -0.000000126 -0.000001193 0.000000580 42 1 -0.000000299 0.000001496 -0.000000123 43 1 0.000000119 0.000001474 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003449 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000055 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= 2.73D-12 DEPred=-1.01D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.19462015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 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R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000035 0.000004 NO Predicted change in Energy=-2.374335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602476 5.320582 7.275788 2 9 0 -1.119143 7.952047 3.828776 3 9 0 3.884874 9.618823 3.853093 4 8 0 3.103383 5.632187 4.900495 5 1 0 3.261705 5.388479 3.966746 6 7 0 5.284384 7.423985 0.958196 7 7 0 4.383089 6.024206 2.473711 8 7 0 4.961324 7.076810 3.091397 9 7 0 2.044155 7.546158 8.476812 10 7 0 -0.357429 9.391262 15.466287 11 6 0 4.599618 6.279316 1.195779 12 6 0 5.489936 7.900231 2.173462 13 6 0 4.931846 7.178729 4.542066 14 6 0 3.527088 6.935593 5.058859 15 6 0 2.413297 8.014041 4.917158 16 6 0 1.054580 7.524854 4.576892 17 6 0 0.110759 8.382455 4.145514 18 6 0 0.345750 9.813708 4.261778 19 6 0 1.634898 10.188168 4.203237 20 6 0 2.660079 9.353692 4.354608 21 6 0 3.056711 7.588223 6.290877 22 6 0 2.273416 6.928337 7.355951 23 6 0 0.972422 5.537705 8.855436 24 6 0 1.307090 6.770671 9.344716 25 6 0 0.949169 7.317500 10.667131 26 6 0 0.335765 6.520317 11.642489 27 6 0 -0.003976 7.049138 12.877423 28 6 0 0.273124 8.393229 13.154186 29 6 0 0.890730 9.198540 12.191433 30 6 0 1.224858 8.659430 10.958104 31 6 0 -0.076161 8.946294 14.435030 32 1 0 4.250951 5.616876 0.416933 33 1 0 5.997883 8.817141 2.434972 34 1 0 0.823173 6.473137 4.691296 35 1 0 -0.477166 10.450446 4.580966 36 1 0 3.682829 8.380607 6.688903 37 1 0 0.394887 4.755524 9.325783 38 1 0 0.127465 5.474636 11.443579 39 1 0 -0.477811 6.429094 13.629940 40 1 0 1.103600 10.238292 12.413210 41 1 0 1.702994 9.273220 10.204100 42 1 0 5.311359 8.158849 4.820307 43 1 0 5.575021 6.403465 4.967583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949710 5.274364 0.000000 4 O 2.826983 4.935590 4.195360 0.000000 5 H 3.702352 5.077671 4.277507 0.977930 0.000000 6 N 7.608726 7.037345 3.893119 4.848611 4.157630 7 N 5.593464 5.985593 3.882292 2.771391 1.972512 8 N 5.645823 6.187232 2.863696 2.968454 2.550569 9 N 2.567242 5.636970 5.391007 4.192289 5.145746 10 N 9.353926 11.750881 12.365887 11.736431 12.702749 11 C 6.846060 6.514210 4.327180 4.047520 3.203414 12 C 6.913802 6.813419 2.889801 4.275087 3.806544 13 C 4.691551 6.141764 2.743154 2.421475 2.515026 14 C 3.350696 4.912611 2.963377 1.379664 1.912250 15 C 3.670870 3.696830 2.423447 2.479864 2.918331 16 C 3.527470 2.338213 3.594322 2.807935 3.131737 17 C 4.625894 1.340982 3.982218 4.133977 4.350208 18 C 5.554439 2.408149 3.567969 5.049516 5.307776 19 C 5.756301 3.567239 2.347157 4.837311 5.073405 20 C 5.090952 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861282 3.279021 2.400294 3.206630 22 C 1.743978 4.999840 4.701651 2.897950 3.851570 23 C 1.714468 5.955753 7.082466 4.493493 5.400220 24 C 2.543713 6.140672 6.701855 4.926856 5.886726 25 C 3.989449 7.172424 7.768241 6.382398 7.346027 26 C 4.702340 8.075934 9.103383 7.341863 8.292117 27 C 6.078397 9.161705 10.157015 8.677257 9.634450 28 C 6.764902 9.439084 10.052718 9.151892 10.117766 29 C 6.301484 8.690648 8.869579 8.412638 9.369288 30 C 4.984973 7.538040 7.647045 7.027637 7.982917 31 C 8.198680 10.703689 11.318987 10.583012 11.549215 32 H 7.358403 6.777286 5.287418 4.628118 3.692146 33 H 7.414784 7.303638 2.668065 4.959926 4.646367 34 H 2.935183 2.589151 4.468997 2.439328 2.765483 35 H 6.156499 2.686992 4.499865 6.011493 6.322969 36 H 3.746471 5.605615 3.100938 3.329860 4.066978 37 H 2.445412 6.536599 8.110611 5.261906 6.110528 38 H 4.423786 8.104124 9.429098 7.189775 8.107646 39 H 6.777289 9.939493 11.171129 9.469067 10.413654 40 H 7.129225 9.157511 9.021908 9.036383 9.976014 41 H 4.920210 7.096105 6.724234 6.583800 7.511683 42 H 5.276453 6.509782 2.258736 3.356428 3.550296 43 H 4.720334 6.964683 3.799633 2.590051 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188015 6.619983 6.142708 0.000000 10 N 15.690281 14.234346 13.666884 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192426 14.598426 13 C 3.609509 2.431491 1.454543 4.894486 12.337355 14 C 4.487990 2.871647 2.438828 3.775485 11.376921 15 C 4.925920 3.716176 3.271735 3.609199 10.993533 16 C 5.567438 4.213583 4.203580 4.023567 11.138050 17 C 6.151752 5.158397 5.132626 4.816384 11.375271 18 C 6.404259 5.818730 5.492170 5.078669 11.234498 19 C 5.611573 5.280378 4.688480 5.040947 11.465631 20 C 4.705992 4.194284 3.475000 4.543029 11.514173 21 C 5.781607 4.333149 3.758426 2.409430 9.954670 22 C 7.088220 5.394854 5.043146 1.300228 8.874958 23 C 9.193338 7.252293 7.176652 2.307781 7.766708 24 C 9.304806 7.565031 7.249217 1.377644 6.863800 25 C 10.633384 8.977558 8.575959 2.459426 5.388838 26 C 11.809299 10.034612 9.737898 3.740649 4.831591 27 C 13.045122 11.337285 10.973662 4.879266 3.508944 28 C 13.220981 11.686600 11.179083 5.072662 2.596050 29 C 12.191753 10.803105 10.192258 4.226010 3.509945 30 C 10.862976 9.428879 8.851607 2.840322 4.833520 31 C 14.583481 13.095673 12.551862 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331520 14.509816 34 H 5.894281 4.218083 4.477544 4.119746 11.225404 35 H 7.448448 6.903202 6.570952 5.474447 10.937386 36 H 6.026699 4.879634 4.034412 2.564795 9.715327 37 H 10.052083 8.029084 8.068971 3.350892 7.730578 38 H 11.846393 9.943385 9.782235 4.094706 5.635358 39 H 13.955852 12.175949 11.877063 5.844902 3.487277 40 H 12.514657 11.283050 10.572285 4.860808 3.489032 41 H 10.086266 8.803290 8.125975 2.466304 5.652423 42 H 3.931496 3.305284 2.069412 4.941664 12.123979 43 H 4.147423 2.789971 2.085687 5.107588 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620609 1.516422 0.000000 15 C 4.651660 4.123897 2.679838 1.556811 0.000000 16 C 5.054758 5.058633 3.892840 2.587048 1.483643 17 C 5.768361 5.749528 4.984886 3.820853 2.456185 18 C 6.323581 5.872403 5.296599 4.363462 2.818346 19 C 5.754433 4.920972 4.476762 3.858978 2.417109 20 C 4.815787 3.857206 3.150640 2.663621 1.473781 21 C 5.482137 4.792811 2.596566 1.471410 1.575565 22 C 6.616659 6.176469 3.879162 2.616941 2.673206 23 C 8.507461 8.404656 6.080721 4.784810 4.870153 24 C 8.802690 8.378484 6.030823 4.829510 4.730004 25 C 10.203437 9.648863 7.307353 6.184193 5.974197 26 C 11.285933 10.868859 8.483718 7.328109 7.195653 27 C 12.579607 12.061600 9.687998 8.579700 8.374966 28 C 12.891497 12.166942 9.866474 8.845751 8.518964 29 C 11.965874 11.099461 8.883866 7.933784 7.525710 30 C 10.599856 9.794754 7.556440 6.563000 6.190472 31 C 14.291727 13.506359 11.228320 10.243969 9.882124 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874139 4.065689 4.433450 34 H 5.149539 5.491335 4.171490 2.767694 2.225735 35 H 7.391316 6.921415 6.321634 5.349451 3.795243 36 H 5.952339 4.887290 2.759251 2.183887 2.210240 37 H 9.278937 9.327614 7.024234 5.724511 5.841908 38 H 11.210044 10.980650 8.580029 7.379464 7.366667 39 H 13.431720 13.001121 10.602632 9.474133 9.315747 40 H 12.398645 11.382395 9.272072 8.418289 7.928013 41 H 9.924905 8.984273 6.846240 5.938461 5.481041 42 H 4.144446 2.665438 1.087237 2.176438 2.903294 43 H 3.897862 3.170908 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729882 4.052078 3.624845 2.650158 22 C 3.092663 4.135027 4.649212 4.579717 3.878134 23 C 4.718204 5.569419 6.307029 6.611250 6.137377 24 C 4.833705 5.573219 6.001709 6.182358 5.779599 25 C 6.094680 6.660972 6.900994 7.105834 6.849908 26 C 7.172757 7.728054 8.082166 8.395435 8.157430 27 C 8.381268 8.833863 9.055081 9.369146 9.222068 28 C 8.656484 9.010142 9.005440 9.230152 9.168022 29 C 7.798032 8.124726 7.972130 8.083589 8.035577 30 C 6.483528 6.908641 6.851714 6.937824 6.793234 31 C 10.024069 10.306648 10.218878 10.447945 10.453128 32 H 5.582331 6.220284 6.902668 6.486644 5.656850 33 H 5.540223 6.145985 6.023037 4.903276 3.887650 34 H 1.082934 2.109717 3.401739 3.833869 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385033 4.368159 3.693214 2.727975 37 H 5.536818 6.330130 7.157638 7.569129 7.140506 38 H 7.225949 7.856045 8.393656 8.769965 8.468455 39 H 9.246978 9.701360 9.994815 10.366142 10.219170 40 H 8.292951 8.531393 8.197588 8.227299 8.255072 41 H 5.928127 6.327333 6.119267 6.070594 5.927820 42 H 4.310611 5.248961 5.263819 4.244441 2.945134 43 H 4.673814 5.869442 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022999 2.507171 1.401102 27 C 7.282925 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306076 5.207906 4.267767 2.792789 29 C 6.488541 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333523 9.053362 9.471160 10.902314 33 H 5.002872 6.454090 8.788192 8.598613 9.772762 34 H 2.964923 3.067703 4.270524 4.687966 6.036508 35 H 4.858437 5.260371 6.671389 6.278347 6.992224 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292700 4.840150 2.723310 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470468 3.733070 4.038156 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199313 7.343155 43 H 3.081662 4.108575 6.086777 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050491 12.173451 12.159527 11.018938 9.769873 34 H 6.968420 8.247947 8.695390 7.980253 6.649370 35 H 8.122307 8.979087 8.848457 7.833110 6.839044 36 H 6.261112 7.325511 7.309318 6.224361 4.934110 37 H 2.912923 4.246635 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601365 9.716036 9.741267 8.657737 7.390712 43 H 8.486332 9.700910 9.954383 9.052018 7.739486 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092852 5.545541 6.112527 0.000000 35 H 9.976265 7.940886 7.014217 4.185934 0.000000 36 H 8.628585 6.877396 4.862712 3.975740 5.102273 37 H 6.624866 9.745705 9.765939 4.961058 7.463639 38 H 4.587227 11.773288 11.260069 6.861075 8.498219 39 H 2.673161 14.057185 13.151604 9.032932 9.902283 40 H 2.673733 13.235331 11.204415 8.595522 7.992990 41 H 4.601417 10.754049 8.888949 6.245443 6.144803 42 H 11.049359 5.193824 2.567973 4.796049 6.230227 43 H 11.315228 4.804196 3.524026 4.760383 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610010 2.252488 0.000000 39 H 8.324502 4.699810 2.461204 0.000000 40 H 6.547603 6.332079 4.958371 4.300149 0.000000 41 H 4.131962 4.784576 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828675 10.682518 8.926449 43 H 3.233020 6.967309 8.513350 10.567586 9.494044 41 42 43 41 H 0.000000 42 H 6.576271 0.000000 43 H 7.116825 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967083138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3294 2691. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000540 -0.000000352 -0.000000719 2 9 -0.000000318 0.000000181 0.000000486 3 9 -0.000000812 0.000001459 0.000000431 4 8 0.000000395 0.000001067 -0.000000814 5 1 0.000000263 0.000001195 -0.000000768 6 7 -0.000000248 0.000002787 -0.000000630 7 7 -0.000000056 0.000002341 -0.000000656 8 7 -0.000000116 0.000001815 -0.000000566 9 7 0.000000054 -0.000000503 0.000000193 10 7 0.000000313 -0.000003404 0.000000885 11 6 -0.000000342 0.000002244 -0.000000483 12 6 -0.000000736 0.000002396 0.000000191 13 6 -0.000000218 0.000001548 -0.000000450 14 6 -0.000000086 0.000000860 -0.000000285 15 6 -0.000000038 0.000000735 0.000000143 16 6 -0.000000374 0.000000544 -0.000000021 17 6 -0.000000452 0.000000426 0.000000416 18 6 -0.000000604 0.000000537 0.000000962 19 6 -0.000001172 0.000000691 0.000000974 20 6 -0.000000742 0.000000884 0.000000509 21 6 0.000000060 0.000000463 -0.000000265 22 6 0.000000228 -0.000000195 -0.000000222 23 6 0.000000771 -0.000000840 -0.000000585 24 6 0.000000433 -0.000001023 -0.000000149 25 6 0.000000426 -0.000001547 0.000000023 26 6 0.000000737 -0.000001969 -0.000000288 27 6 0.000000686 -0.000002330 0.000000069 28 6 0.000000338 -0.000002460 0.000000594 29 6 0.000000052 -0.000002112 0.000000802 30 6 0.000000117 -0.000001684 0.000000396 31 6 0.000000447 -0.000003165 0.000000394 32 1 -0.000000102 0.000002609 -0.000000917 33 1 -0.000000689 0.000002448 0.000000032 34 1 0.000000075 0.000000299 -0.000000246 35 1 -0.000000893 0.000000031 0.000001164 36 1 -0.000000240 0.000000448 0.000000175 37 1 0.000000941 -0.000001205 -0.000000779 38 1 0.000000914 -0.000001974 -0.000000525 39 1 0.000000881 -0.000002847 -0.000000164 40 1 -0.000000119 -0.000002100 0.000000968 41 1 -0.000000074 -0.000001206 0.000000580 42 1 -0.000000375 0.000001398 -0.000000107 43 1 0.000000137 0.000001510 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000080 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= 1.00D-11 DEPred=-2.37D-11 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.15303002D-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: 0.36978 0.63022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 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-0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000021 0.000004 NO Predicted change in Energy=-3.790029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602484 5.320582 7.275787 2 9 0 -1.119157 7.952034 3.828803 3 9 0 3.884850 9.618823 3.853064 4 8 0 3.103391 5.632188 4.900495 5 1 0 3.261713 5.388480 3.966746 6 7 0 5.284403 7.423978 0.958194 7 7 0 4.383091 6.024211 2.473710 8 7 0 4.961328 7.076816 3.091395 9 7 0 2.044156 7.546160 8.476810 10 7 0 -0.357430 9.391264 15.466283 11 6 0 4.599631 6.279313 1.195778 12 6 0 5.489949 7.900229 2.173459 13 6 0 4.931845 7.178741 4.542063 14 6 0 3.527089 6.935597 5.058855 15 6 0 2.413293 8.014038 4.917154 16 6 0 1.054575 7.524846 4.576895 17 6 0 0.110746 8.382444 4.145531 18 6 0 0.345733 9.813699 4.261799 19 6 0 1.634879 10.188162 4.203246 20 6 0 2.660065 9.353690 4.354600 21 6 0 3.056710 7.588227 6.290873 22 6 0 2.273418 6.928339 7.355949 23 6 0 0.972429 5.537705 8.855435 24 6 0 1.307093 6.770671 9.344715 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335734 6.520328 11.642474 27 6 0 -0.004006 7.049149 12.877408 28 6 0 0.273125 8.393231 13.154183 29 6 0 0.890762 9.198532 12.191443 30 6 0 1.224890 8.659422 10.958114 31 6 0 -0.076161 8.946296 14.435027 32 1 0 4.250966 5.616870 0.416934 33 1 0 5.997899 8.817139 2.434968 34 1 0 0.823174 6.473127 4.691295 35 1 0 -0.477182 10.450433 4.580999 36 1 0 3.682824 8.380614 6.688898 37 1 0 0.394899 4.755520 9.325783 38 1 0 0.127406 5.474654 11.443555 39 1 0 -0.477868 6.429112 13.629915 40 1 0 1.103656 10.238277 12.413229 41 1 0 1.703050 9.273205 10.204119 42 1 0 5.311349 8.158867 4.820300 43 1 0 5.575026 6.403486 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119919 0.000000 3 F 5.949715 5.274358 0.000000 4 O 2.826983 4.935597 4.195360 0.000000 5 H 3.702351 5.077682 4.277502 0.977930 0.000000 6 N 7.608731 7.037387 3.893118 4.848614 4.157633 7 N 5.593461 5.985608 3.882279 2.771389 1.972511 8 N 5.645824 6.187250 2.863694 2.968455 2.550571 9 N 2.567242 5.636954 5.391021 4.192290 5.145746 10 N 9.353927 11.750854 12.365905 11.736431 12.702749 11 C 6.846062 6.514241 4.327170 4.047521 3.203415 12 C 6.913806 6.813452 2.889806 4.275090 3.806547 13 C 4.691551 6.141770 2.743158 2.421476 2.515029 14 C 3.350696 4.912613 2.963381 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479863 2.918330 16 C 3.527464 2.338213 3.594318 2.807938 3.131740 17 C 4.625883 1.340982 3.982214 4.133981 4.350216 18 C 5.554426 2.408150 3.567968 5.049519 5.307783 19 C 5.756292 3.567238 2.347157 4.837311 5.073408 20 C 5.090950 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861276 3.279032 2.400295 3.206630 22 C 1.743979 4.999828 4.701662 2.897950 3.851570 23 C 1.714468 5.955732 7.082474 4.493493 5.400220 24 C 2.543713 6.140651 6.701867 4.926857 5.886726 25 C 3.989449 7.172399 7.768255 6.382399 7.346027 26 C 4.702340 8.075887 9.103395 7.341866 8.292119 27 C 6.078397 9.161660 10.157028 8.677259 9.634451 28 C 6.764903 9.439059 10.052734 9.151892 10.117766 29 C 6.301485 8.690643 8.869598 8.412636 9.369287 30 C 4.984974 7.538039 7.647064 7.027635 7.982915 31 C 8.198681 10.703663 11.319004 10.583013 11.549215 32 H 7.358404 6.777319 5.287405 4.628119 3.692147 33 H 7.414790 7.303675 2.668083 4.959930 4.646371 34 H 2.935180 2.589151 4.468992 2.439331 2.765484 35 H 6.156481 2.686993 4.499865 6.011494 6.322974 36 H 3.746471 5.605609 3.100957 3.329860 4.066978 37 H 2.445412 6.536578 8.110618 5.261906 6.110527 38 H 4.423785 8.104059 9.429108 7.189779 8.107649 39 H 6.777289 9.939434 11.171141 9.469070 10.413656 40 H 7.129226 9.157521 9.021929 9.036380 9.976012 41 H 4.920210 7.096126 6.724255 6.583797 7.511680 42 H 5.276453 6.509781 2.258743 3.356428 3.550297 43 H 4.720335 6.964690 3.799638 2.590054 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619981 6.142709 0.000000 10 N 15.690289 14.234344 13.666884 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819768 15.424137 12 C 1.321338 2.198802 1.341661 7.192432 14.598431 13 C 3.609509 2.431492 1.454543 4.894484 12.337353 14 C 4.487994 2.871644 2.438829 3.775485 11.376922 15 C 4.925933 3.716172 3.271737 3.609199 10.993534 16 C 5.567461 4.213586 4.203589 4.023563 11.138045 17 C 6.151788 5.158408 5.132641 4.816370 11.375252 18 C 6.404299 5.818740 5.492185 5.078650 11.234472 19 C 5.611605 5.280383 4.688491 5.040935 11.465616 20 C 4.706009 4.194281 3.475004 4.543030 11.514174 21 C 5.781614 4.333147 3.758427 2.409430 9.954670 22 C 7.088227 5.394851 5.043147 1.300228 8.874958 23 C 9.193344 7.252290 7.176652 2.307780 7.766709 24 C 9.304812 7.565029 7.249218 1.377644 6.863800 25 C 10.633391 8.977556 8.575960 2.459426 5.388839 26 C 11.809308 10.034613 9.737903 3.740651 4.831591 27 C 13.045131 11.337285 10.973667 4.879268 3.508944 28 C 13.220988 11.686598 11.179084 5.072663 2.596050 29 C 12.191760 10.803101 10.192255 4.226008 3.509945 30 C 10.862982 9.428874 8.851603 2.840320 4.833520 31 C 14.583488 13.095671 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185373 33 H 2.151938 3.226383 2.129342 7.331529 14.509824 34 H 5.894296 4.218082 4.477549 4.119747 11.225405 35 H 7.448491 6.903213 6.570966 5.474421 10.937349 36 H 6.026706 4.879633 4.034413 2.564795 9.715326 37 H 10.052088 8.029082 8.068971 3.350892 7.730580 38 H 11.846403 9.943388 9.782244 4.094709 5.635357 39 H 13.955861 12.175951 11.877070 5.844904 3.487276 40 H 12.514662 11.283044 10.572278 4.860806 3.489032 41 H 10.086271 8.803283 8.125967 2.466300 5.652423 42 H 3.931495 3.305284 2.069411 4.941662 12.123977 43 H 4.147419 2.789977 2.085687 5.107583 12.423507 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620614 1.516421 0.000000 15 C 4.651664 4.123909 2.679836 1.556810 0.000000 16 C 5.054772 5.058652 3.892842 2.587049 1.483644 17 C 5.768386 5.749558 4.984890 3.820854 2.456185 18 C 6.323608 5.872435 5.296600 4.363461 2.818346 19 C 5.754451 4.921000 4.476762 3.858977 2.417107 20 C 4.815793 3.857223 3.150639 2.663621 1.473781 21 C 5.482139 4.792817 2.596565 1.471410 1.575565 22 C 6.616661 6.176475 3.879161 2.616941 2.673206 23 C 8.507462 8.404660 6.080720 4.784810 4.870151 24 C 8.802693 8.378490 6.030822 4.829510 4.730003 25 C 10.203439 9.648869 7.307352 6.184193 5.974197 26 C 11.285936 10.868868 8.483724 7.328112 7.195648 27 C 12.579610 12.061608 9.688003 8.579702 8.374962 28 C 12.891499 12.166948 9.866473 8.845751 8.518965 29 C 11.965875 11.099464 8.883857 7.933782 7.525716 30 C 10.599858 9.794757 7.556431 6.562998 6.190478 31 C 14.291729 13.506364 11.228317 10.243969 9.882125 32 H 1.080276 3.135951 4.463152 4.879598 5.419912 33 H 3.151397 1.080335 2.874137 4.065696 4.433466 34 H 5.149546 5.491349 4.171492 2.767695 2.225735 35 H 7.391345 6.921448 6.321634 5.349448 3.795242 36 H 5.952341 4.887296 2.759249 2.183888 2.210241 37 H 9.278938 9.327618 7.024234 5.724511 5.841906 38 H 11.210048 10.980662 8.580043 7.379470 7.366658 39 H 13.431723 13.001131 10.602641 9.474137 9.315740 40 H 12.398647 11.382395 9.272057 8.418286 7.928022 41 H 9.924906 8.984273 6.846223 5.938456 5.481053 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897864 3.170902 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636338 3.729876 4.052069 3.624838 2.650159 22 C 3.092659 4.135016 4.649198 4.579707 3.878134 23 C 4.718197 5.569402 6.307010 6.611237 6.137375 24 C 4.833699 5.573201 6.001688 6.182345 5.779599 25 C 6.094674 6.660954 6.900970 7.105820 6.849908 26 C 7.172740 7.728018 8.082126 8.395409 8.157423 27 C 8.381252 8.833828 9.055041 9.369121 9.222062 28 C 8.656479 9.010123 9.005415 9.230137 9.168022 29 C 7.798038 8.124723 7.972122 8.083586 8.035584 30 C 6.483535 6.908642 6.851709 6.937823 6.793242 31 C 10.024063 10.306629 10.218853 10.447930 10.453129 32 H 5.582344 6.220310 6.902696 6.486661 5.656855 33 H 5.540246 6.146019 6.023075 4.903311 3.887674 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385027 4.368149 3.693207 2.727978 37 H 5.536811 6.330113 7.157620 7.569117 7.140504 38 H 7.225922 7.855996 8.393604 8.769932 8.468445 39 H 9.246956 9.701316 9.994766 10.366111 10.219161 40 H 8.292964 8.531402 8.197593 8.227304 8.255084 41 H 5.928147 6.327352 6.119282 6.070607 5.927835 42 H 4.310609 5.248959 5.263814 4.244435 2.945129 43 H 4.673817 5.869447 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309965 7.333524 9.053363 9.471162 10.902316 33 H 5.002881 6.454098 8.788199 8.598621 9.772771 34 H 2.964925 3.067704 4.270521 4.687966 6.036508 35 H 4.858424 5.260351 6.671362 6.278317 6.992190 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292705 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406415 41 H 4.470463 3.733067 4.038158 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199312 7.343153 43 H 3.081658 4.108572 6.086777 6.124487 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923004 13.244607 13.629707 12.757677 11.381157 33 H 11.050503 12.173463 12.159536 11.018943 9.769878 34 H 6.968408 8.247937 8.695391 7.980264 6.649382 35 H 8.122252 8.979032 8.848420 7.833095 6.839033 36 H 6.261117 7.325515 7.309317 6.224355 4.934104 37 H 2.912920 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601372 9.716041 9.741265 8.657726 7.390701 43 H 8.486340 9.700916 9.954377 9.052001 7.739468 31 32 33 34 35 31 C 0.000000 32 H 15.043804 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092853 5.545548 6.112543 0.000000 35 H 9.976227 7.940916 7.014255 4.185935 0.000000 36 H 8.628585 6.877398 4.862720 3.975742 5.102258 37 H 6.624868 9.745705 9.765945 4.961055 7.463613 38 H 4.587226 11.773289 11.260085 6.861053 8.498151 39 H 2.673160 14.057186 13.151619 9.032916 9.902217 40 H 2.673733 13.235334 11.204416 8.595539 7.992990 41 H 4.601418 10.754053 8.888950 6.245466 6.144815 42 H 11.049356 5.193823 2.567973 4.796048 6.230219 43 H 11.315222 4.804199 3.524017 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610019 2.252479 0.000000 39 H 8.324508 4.699807 2.461203 0.000000 40 H 6.547594 6.332084 4.958371 4.300149 0.000000 41 H 4.131949 4.784580 4.295095 4.957958 2.484111 42 H 2.488558 7.486897 8.828689 10.682528 8.926432 43 H 3.233014 6.967309 8.513370 10.567599 9.494018 41 42 43 41 H 0.000000 42 H 6.576251 0.000000 43 H 7.116795 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3966519986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000023 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2865 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3332 3252. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000616 -0.000000202 -0.000000707 2 9 -0.000000430 0.000000182 0.000000402 3 9 -0.000000843 0.000001413 0.000000558 4 8 0.000000259 0.000000815 -0.000000706 5 1 0.000000301 0.000001272 -0.000000827 6 7 -0.000000608 0.000002717 -0.000000230 7 7 0.000000009 0.000001869 -0.000000731 8 7 -0.000000245 0.000001995 -0.000000399 9 7 0.000000171 -0.000000553 -0.000000096 10 7 0.000000339 -0.000003431 0.000000830 11 6 -0.000000168 0.000002606 -0.000000699 12 6 -0.000000465 0.000002392 -0.000000367 13 6 -0.000000055 0.000001472 -0.000000404 14 6 0.000000003 0.000000949 -0.000000373 15 6 -0.000000398 0.000000819 0.000000077 16 6 -0.000000164 0.000000454 0.000000118 17 6 -0.000000434 0.000000265 0.000000484 18 6 -0.000000866 0.000000422 0.000000842 19 6 -0.000000596 0.000000680 0.000000936 20 6 -0.000000739 0.000001023 0.000000441 21 6 -0.000000126 0.000000436 0.000000059 22 6 0.000000235 -0.000000135 -0.000000199 23 6 0.000000703 -0.000000960 -0.000000545 24 6 0.000000434 -0.000001027 -0.000000204 25 6 0.000000431 -0.000001522 -0.000000003 26 6 0.000000686 -0.000002045 -0.000000096 27 6 0.000000725 -0.000002466 0.000000046 28 6 0.000000372 -0.000002518 0.000000451 29 6 0.000000050 -0.000002080 0.000000645 30 6 0.000000104 -0.000001472 0.000000468 31 6 0.000000381 -0.000003054 0.000000599 32 1 -0.000000113 0.000002656 -0.000000818 33 1 -0.000000733 0.000002418 0.000000052 34 1 0.000000081 0.000000418 -0.000000233 35 1 -0.000001015 0.000000161 0.000001206 36 1 -0.000000213 0.000000447 0.000000095 37 1 0.000000926 -0.000001245 -0.000000757 38 1 0.000000975 -0.000002019 -0.000000504 39 1 0.000000949 -0.000002878 -0.000000143 40 1 -0.000000175 -0.000002063 0.000000942 41 1 -0.000000146 -0.000001193 0.000000585 42 1 -0.000000330 0.000001498 -0.000000102 43 1 0.000000110 0.000001484 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000046 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 DE= -2.96D-11 DEPred=-3.79D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.86520902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64825 0.35175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45707 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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 0.000009 0.000004 NO Predicted change in Energy=-8.812647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602481 5.320583 7.275786 2 9 0 -1.119153 7.952041 3.828799 3 9 0 3.884858 9.618822 3.853071 4 8 0 3.103388 5.632188 4.900495 5 1 0 3.261710 5.388480 3.966746 6 7 0 5.284397 7.423978 0.958194 7 7 0 4.383090 6.024208 2.473710 8 7 0 4.961327 7.076813 3.091395 9 7 0 2.044156 7.546160 8.476810 10 7 0 -0.357432 9.391263 15.466283 11 6 0 4.599627 6.279313 1.195778 12 6 0 5.489945 7.900228 2.173459 13 6 0 4.931846 7.178737 4.542063 14 6 0 3.527089 6.935596 5.058856 15 6 0 2.413295 8.014039 4.917155 16 6 0 1.054577 7.524850 4.576895 17 6 0 0.110750 8.382450 4.145528 18 6 0 0.345739 9.813704 4.261796 19 6 0 1.634886 10.188164 4.203245 20 6 0 2.660071 9.353691 4.354602 21 6 0 3.056711 7.588225 6.290874 22 6 0 2.273418 6.928338 7.355950 23 6 0 0.972426 5.537705 8.855435 24 6 0 1.307092 6.770671 9.344715 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335747 6.520323 11.642479 27 6 0 -0.003994 7.049144 12.877413 28 6 0 0.273123 8.393230 13.154184 29 6 0 0.890747 9.198535 12.191438 30 6 0 1.224876 8.659425 10.958109 31 6 0 -0.076162 8.946295 14.435027 32 1 0 4.250961 5.616870 0.416933 33 1 0 5.997894 8.817138 2.434968 34 1 0 0.823173 6.473131 4.691296 35 1 0 -0.477175 10.450439 4.580994 36 1 0 3.682827 8.380611 6.688900 37 1 0 0.394894 4.755522 9.325782 38 1 0 0.127432 5.474646 11.443564 39 1 0 -0.477844 6.429104 13.629925 40 1 0 1.103630 10.238284 12.413220 41 1 0 1.703026 9.273212 10.204110 42 1 0 5.311353 8.158861 4.820302 43 1 0 5.575025 6.403479 4.967584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949713 5.274360 0.000000 4 O 2.826983 4.935596 4.195360 0.000000 5 H 3.702351 5.077681 4.277503 0.977930 0.000000 6 N 7.608729 7.037377 3.893117 4.848613 4.157631 7 N 5.593462 5.985606 3.882283 2.771390 1.972511 8 N 5.645824 6.187247 2.863694 2.968454 2.550570 9 N 2.567242 5.636956 5.391018 4.192290 5.145746 10 N 9.353926 11.750857 12.365901 11.736431 12.702749 11 C 6.846060 6.514235 4.327172 4.047521 3.203414 12 C 6.913804 6.813443 2.889804 4.275089 3.806545 13 C 4.691551 6.141769 2.743157 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479863 2.918330 16 C 3.527465 2.338213 3.594319 2.807937 3.131740 17 C 4.625885 1.340982 3.982215 4.133981 4.350215 18 C 5.554428 2.408150 3.567968 5.049518 5.307782 19 C 5.756293 3.567238 2.347157 4.837311 5.073407 20 C 5.090950 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743978 4.999830 4.701659 2.897950 3.851570 23 C 1.714468 5.955736 7.082472 4.493492 5.400220 24 C 2.543713 6.140654 6.701865 4.926856 5.886726 25 C 3.989449 7.172403 7.768252 6.382398 7.346027 26 C 4.702340 8.075900 9.103393 7.341865 8.292118 27 C 6.078397 9.161672 10.157025 8.677258 9.634450 28 C 6.764903 9.439062 10.052731 9.151892 10.117766 29 C 6.301485 8.690637 8.869594 8.412637 9.369288 30 C 4.984973 7.538033 7.647060 7.027636 7.982916 31 C 8.198680 10.703665 11.319000 10.583012 11.549215 32 H 7.358403 6.777313 5.287409 4.628118 3.692146 33 H 7.414788 7.303664 2.668077 4.959929 4.646369 34 H 2.935180 2.589151 4.468994 2.439330 2.765485 35 H 6.156485 2.686993 4.499865 6.011494 6.322974 36 H 3.746472 5.605610 3.100953 3.329860 4.066978 37 H 2.445412 6.536581 8.110616 5.261905 6.110527 38 H 4.423785 8.104080 9.429106 7.189777 8.107647 39 H 6.777289 9.939451 11.171139 9.469068 10.413655 40 H 7.129226 9.157509 9.021924 9.036381 9.976013 41 H 4.920210 7.096110 6.724250 6.583799 7.511682 42 H 5.276453 6.509781 2.258741 3.356428 3.550296 43 H 4.720335 6.964689 3.799636 2.590053 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619982 6.142709 0.000000 10 N 15.690287 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192431 14.598431 13 C 3.609509 2.431492 1.454543 4.894485 12.337355 14 C 4.487993 2.871645 2.438829 3.775485 11.376922 15 C 4.925929 3.716173 3.271737 3.609199 10.993533 16 C 5.567454 4.213586 4.203587 4.023563 11.138045 17 C 6.151779 5.158407 5.132638 4.816373 11.375254 18 C 6.404289 5.818739 5.492181 5.078654 11.234476 19 C 5.611596 5.280383 4.688489 5.040937 11.465619 20 C 4.706003 4.194282 3.475003 4.543030 11.514173 21 C 5.781612 4.333148 3.758427 2.409430 9.954670 22 C 7.088225 5.394852 5.043146 1.300228 8.874958 23 C 9.193342 7.252291 7.176652 2.307781 7.766708 24 C 9.304810 7.565030 7.249218 1.377644 6.863800 25 C 10.633389 8.977557 8.575960 2.459426 5.388838 26 C 11.809305 10.034612 9.737901 3.740650 4.831591 27 C 13.045128 11.337285 10.973665 4.879267 3.508944 28 C 13.220986 11.686599 11.179084 5.072663 2.596050 29 C 12.191759 10.803103 10.192257 4.226009 3.509944 30 C 10.862981 9.428877 8.851606 2.840321 4.833520 31 C 14.583486 13.095672 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576349 16.185372 33 H 2.151938 3.226383 2.129342 7.331527 14.509823 34 H 5.894292 4.218083 4.477548 4.119747 11.225403 35 H 7.448480 6.903212 6.570963 5.474426 10.937354 36 H 6.026704 4.879634 4.034413 2.564795 9.715327 37 H 10.052086 8.029082 8.068970 3.350892 7.730579 38 H 11.846399 9.943386 9.782240 4.094708 5.635357 39 H 13.955858 12.175950 11.877067 5.844903 3.487276 40 H 12.514662 11.283047 10.572282 4.860807 3.489032 41 H 10.086271 8.803286 8.125971 2.466302 5.652423 42 H 3.931495 3.305284 2.069411 4.941663 12.123979 43 H 4.147420 2.789975 2.085687 5.107584 12.423509 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620612 1.516421 0.000000 15 C 4.651663 4.123906 2.679836 1.556810 0.000000 16 C 5.054769 5.058646 3.892842 2.587049 1.483643 17 C 5.768381 5.749550 4.984890 3.820854 2.456185 18 C 6.323602 5.872426 5.296600 4.363461 2.818346 19 C 5.754448 4.920992 4.476761 3.858977 2.417107 20 C 4.815791 3.857218 3.150639 2.663621 1.473781 21 C 5.482138 4.792815 2.596565 1.471410 1.575565 22 C 6.616660 6.176473 3.879161 2.616941 2.673206 23 C 8.507461 8.404659 6.080720 4.784810 4.870152 24 C 8.802692 8.378488 6.030822 4.829510 4.730003 25 C 10.203439 9.648867 7.307352 6.184193 5.974197 26 C 11.285934 10.868865 8.483722 7.328111 7.195650 27 C 12.579609 12.061606 9.688001 8.579701 8.374963 28 C 12.891499 12.166946 9.866474 8.845751 8.518964 29 C 11.965875 11.099464 8.883861 7.933783 7.525714 30 C 10.599858 9.794757 7.556435 6.562999 6.190476 31 C 14.291729 13.506363 11.228319 10.243969 9.882124 32 H 1.080276 3.135951 4.463152 4.879598 5.419911 33 H 3.151397 1.080335 2.874138 4.065694 4.433460 34 H 5.149545 5.491345 4.171491 2.767695 2.225735 35 H 7.391339 6.921439 6.321634 5.349449 3.795242 36 H 5.952341 4.887294 2.759249 2.183887 2.210241 37 H 9.278937 9.327617 7.024234 5.724511 5.841906 38 H 11.210046 10.980658 8.580037 7.379467 7.366661 39 H 13.431722 13.001127 10.602638 9.474135 9.315743 40 H 12.398647 11.382397 9.272064 8.418288 7.928018 41 H 9.924907 8.984275 6.846231 5.938459 5.481048 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897863 3.170904 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650158 22 C 3.092660 4.135018 4.649201 4.579709 3.878134 23 C 4.718198 5.569405 6.307013 6.611240 6.137376 24 C 4.833700 5.573204 6.001692 6.182347 5.779599 25 C 6.094675 6.660957 6.900974 7.105822 6.849909 26 C 7.172745 7.728028 8.082137 8.395417 8.157426 27 C 8.381257 8.833837 9.055052 9.369128 9.222065 28 C 8.656479 9.010125 9.005419 9.230140 9.168022 29 C 7.798033 8.124718 7.972119 8.083584 8.035581 30 C 6.483530 6.908636 6.851704 6.937820 6.793239 31 C 10.024063 10.306631 10.218856 10.447932 10.453129 32 H 5.582341 6.220305 6.902691 6.486658 5.656854 33 H 5.540239 6.146009 6.023064 4.903300 3.887666 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368150 3.693208 2.727977 37 H 5.536811 6.330116 7.157623 7.569119 7.140504 38 H 7.225931 7.856012 8.393621 8.769942 8.468449 39 H 9.246963 9.701329 9.994781 10.366120 10.219165 40 H 8.292956 8.531393 8.197584 8.227298 8.255079 41 H 5.928137 6.327338 6.119269 6.070598 5.927829 42 H 4.310610 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309964 7.333524 9.053362 9.471161 10.902315 33 H 5.002879 6.454095 8.788197 8.598619 9.772769 34 H 2.964924 3.067704 4.270521 4.687965 6.036507 35 H 4.858426 5.260355 6.671367 6.278323 6.992196 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199313 7.343155 43 H 3.081659 4.108573 6.086777 6.124488 7.397215 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244606 13.629707 12.757677 11.381156 33 H 11.050499 12.173459 12.159534 11.018943 9.769878 34 H 6.968412 8.247940 8.695390 7.980258 6.649376 35 H 8.122267 8.979047 8.848426 7.833092 6.839028 36 H 6.261115 7.325513 7.309318 6.224358 4.934107 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601370 9.716039 9.741266 8.657732 7.390706 43 H 8.486336 9.700913 9.954380 9.052008 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092851 5.545547 6.112538 0.000000 35 H 9.976233 7.940911 7.014244 4.185935 0.000000 36 H 8.628585 6.877398 4.862718 3.975741 5.102261 37 H 6.624867 9.745704 9.765943 4.961055 7.463618 38 H 4.587226 11.773288 11.260079 6.861061 8.498172 39 H 2.673160 14.057186 13.151614 9.032922 9.902236 40 H 2.673733 13.235333 11.204418 8.595531 7.992979 41 H 4.601417 10.754052 8.888952 6.245455 6.144800 42 H 11.049358 5.193823 2.567973 4.796049 6.230221 43 H 11.315224 4.804198 3.524020 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252483 0.000000 39 H 8.324505 4.699808 2.461204 0.000000 40 H 6.547599 6.332082 4.958371 4.300149 0.000000 41 H 4.131955 4.784578 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828683 10.682524 8.926440 43 H 3.233016 6.967310 8.513361 10.567593 9.494029 41 42 43 41 H 0.000000 42 H 6.576260 0.000000 43 H 7.116807 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266057 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967486399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000010 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2109 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000618 -0.000000274 -0.000000678 2 9 -0.000000370 0.000000192 0.000000426 3 9 -0.000000795 0.000001436 0.000000483 4 8 0.000000317 0.000000891 -0.000000732 5 1 0.000000281 0.000001240 -0.000000817 6 7 -0.000000494 0.000002714 -0.000000307 7 7 -0.000000074 0.000002002 -0.000000739 8 7 -0.000000200 0.000001971 -0.000000395 9 7 0.000000154 -0.000000557 -0.000000016 10 7 0.000000354 -0.000003443 0.000000804 11 6 -0.000000183 0.000002503 -0.000000665 12 6 -0.000000525 0.000002388 -0.000000281 13 6 -0.000000112 0.000001470 -0.000000397 14 6 -0.000000047 0.000000894 -0.000000341 15 6 -0.000000275 0.000000759 0.000000130 16 6 -0.000000215 0.000000493 0.000000072 17 6 -0.000000463 0.000000338 0.000000460 18 6 -0.000000812 0.000000439 0.000000897 19 6 -0.000000918 0.000000778 0.000000885 20 6 -0.000000671 0.000000940 0.000000568 21 6 -0.000000048 0.000000434 -0.000000098 22 6 0.000000183 -0.000000100 -0.000000222 23 6 0.000000709 -0.000000931 -0.000000564 24 6 0.000000418 -0.000000998 -0.000000172 25 6 0.000000420 -0.000001532 0.000000018 26 6 0.000000714 -0.000002001 -0.000000222 27 6 0.000000650 -0.000002618 -0.000000019 28 6 0.000000401 -0.000002550 0.000000368 29 6 0.000000168 -0.000001993 0.000000549 30 6 0.000000121 -0.000001605 0.000000421 31 6 0.000000295 -0.000002938 0.000000872 32 1 -0.000000114 0.000002654 -0.000000829 33 1 -0.000000719 0.000002423 0.000000056 34 1 0.000000076 0.000000395 -0.000000245 35 1 -0.000000943 0.000000091 0.000001185 36 1 -0.000000214 0.000000453 0.000000126 37 1 0.000000942 -0.000001236 -0.000000759 38 1 0.000000936 -0.000001982 -0.000000503 39 1 0.000000889 -0.000002861 -0.000000117 40 1 -0.000000135 -0.000002054 0.000000993 41 1 -0.000000101 -0.000001203 0.000000611 42 1 -0.000000337 0.000001487 -0.000000102 43 1 0.000000116 0.000001490 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000030 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= 2.82D-11 DEPred=-8.81D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.84146300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 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R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 -0.00000 0.00000 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-0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000024 0.000004 NO Predicted change in Energy=-1.082809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602495 5.320579 7.275790 2 9 0 -1.119164 7.952021 3.828819 3 9 0 3.884836 9.618822 3.853048 4 8 0 3.103398 5.632188 4.900496 5 1 0 3.261716 5.388481 3.966746 6 7 0 5.284412 7.423977 0.958192 7 7 0 4.383087 6.024219 2.473709 8 7 0 4.961329 7.076821 3.091393 9 7 0 2.044158 7.546161 8.476809 10 7 0 -0.357434 9.391268 15.466280 11 6 0 4.599632 6.279317 1.195777 12 6 0 5.489958 7.900229 2.173457 13 6 0 4.931845 7.178749 4.542061 14 6 0 3.527090 6.935599 5.058854 15 6 0 2.413291 8.014036 4.917153 16 6 0 1.054573 7.524839 4.576900 17 6 0 0.110739 8.382435 4.145541 18 6 0 0.345722 9.813691 4.261808 19 6 0 1.634867 10.188156 4.203248 20 6 0 2.660057 9.353687 4.354596 21 6 0 3.056711 7.588228 6.290872 22 6 0 2.273423 6.928339 7.355949 23 6 0 0.972439 5.537702 8.855437 24 6 0 1.307097 6.770671 9.344715 25 6 0 0.949172 7.317501 10.667128 26 6 0 0.335710 6.520336 11.642463 27 6 0 -0.004032 7.049158 12.877396 28 6 0 0.273123 8.393233 13.154181 29 6 0 0.890786 9.198527 12.191450 30 6 0 1.224915 8.659415 10.958122 31 6 0 -0.076164 8.946299 14.435024 32 1 0 4.250965 5.616875 0.416932 33 1 0 5.997913 8.817136 2.434966 34 1 0 0.823176 6.473120 4.691300 35 1 0 -0.477192 10.450422 4.581014 36 1 0 3.682824 8.380617 6.688896 37 1 0 0.394914 4.755515 9.325787 38 1 0 0.127361 5.474668 11.443536 39 1 0 -0.477913 6.429128 13.629896 40 1 0 1.103698 10.238267 12.413243 41 1 0 1.703094 9.273193 10.204134 42 1 0 5.311344 8.158877 4.820296 43 1 0 5.575030 6.403497 4.967585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119915 0.000000 3 F 5.949717 5.274356 0.000000 4 O 2.826983 4.935599 4.195359 0.000000 5 H 3.702350 5.077684 4.277498 0.977930 0.000000 6 N 7.608734 7.037408 3.893115 4.848617 4.157636 7 N 5.593459 5.985608 3.882267 2.771387 1.972510 8 N 5.645824 6.187258 2.863690 2.968455 2.550572 9 N 2.567241 5.636944 5.391028 4.192290 5.145746 10 N 9.353928 11.750837 12.365913 11.736432 12.702750 11 C 6.846062 6.514251 4.327160 4.047522 3.203416 12 C 6.913809 6.813471 2.889810 4.275093 3.806550 13 C 4.691550 6.141773 2.743159 2.421476 2.515030 14 C 3.350695 4.912614 2.963383 1.379664 1.912250 15 C 3.670867 3.696830 2.423449 2.479864 2.918329 16 C 3.527463 2.338213 3.594317 2.807939 3.131740 17 C 4.625879 1.340981 3.982212 4.133983 4.350217 18 C 5.554423 2.408150 3.567967 5.049520 5.307783 19 C 5.756289 3.567237 2.347157 4.837311 5.073406 20 C 5.090950 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861274 3.279038 2.400295 3.206630 22 C 1.743979 4.999822 4.701667 2.897950 3.851570 23 C 1.714468 5.955723 7.082478 4.493492 5.400219 24 C 2.543713 6.140638 6.701874 4.926857 5.886725 25 C 3.989449 7.172385 7.768262 6.382399 7.346027 26 C 4.702340 8.075854 9.103401 7.341868 8.292120 27 C 6.078397 9.161629 10.157034 8.677261 9.634452 28 C 6.764904 9.439042 10.052742 9.151893 10.117766 29 C 6.301486 8.690643 8.869608 8.412635 9.369286 30 C 4.984974 7.538042 7.647073 7.027634 7.982914 31 C 8.198682 10.703646 11.319012 10.583014 11.549215 32 H 7.358404 6.777327 5.287392 4.628119 3.692147 33 H 7.414795 7.303700 2.668098 4.959934 4.646374 34 H 2.935179 2.589152 4.468990 2.439332 2.765484 35 H 6.156477 2.686993 4.499865 6.011495 6.322975 36 H 3.746471 5.605606 3.100967 3.329861 4.066979 37 H 2.445412 6.536569 8.110622 5.261905 6.110526 38 H 4.423785 8.104013 9.429112 7.189783 8.107651 39 H 6.777289 9.939393 11.171146 9.469073 10.413657 40 H 7.129227 9.157531 9.021940 9.036378 9.976011 41 H 4.920211 7.096145 6.724267 6.583794 7.511678 42 H 5.276451 6.509781 2.258746 3.356428 3.550298 43 H 4.720334 6.964693 3.799640 2.590055 2.717233 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188026 6.619978 6.142709 0.000000 10 N 15.690293 14.234341 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819768 15.424137 12 C 1.321338 2.198801 1.341661 7.192437 14.598436 13 C 3.609509 2.431492 1.454543 4.894484 12.337354 14 C 4.487998 2.871641 2.438829 3.775485 11.376922 15 C 4.925940 3.716166 3.271738 3.609198 10.993533 16 C 5.567473 4.213582 4.203592 4.023559 11.138040 17 C 6.151807 5.158406 5.132647 4.816362 11.375239 18 C 6.404317 5.818738 5.492190 5.078642 11.234458 19 C 5.611618 5.280378 4.688494 5.040930 11.465609 20 C 4.706016 4.194273 3.475004 4.543030 11.514173 21 C 5.781618 4.333143 3.758427 2.409430 9.954670 22 C 7.088231 5.394848 5.043147 1.300228 8.874959 23 C 9.193347 7.252288 7.176652 2.307780 7.766710 24 C 9.304816 7.565027 7.249219 1.377644 6.863801 25 C 10.633395 8.977554 8.575960 2.459426 5.388839 26 C 11.809313 10.034613 9.737907 3.740652 4.831591 27 C 13.045136 11.337285 10.973670 4.879269 3.508945 28 C 13.220992 11.686596 11.179084 5.072663 2.596050 29 C 12.191762 10.803096 10.192252 4.226007 3.509945 30 C 10.862984 9.428870 8.851600 2.840319 4.833521 31 C 14.583492 13.095669 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185372 33 H 2.151938 3.226383 2.129342 7.331536 14.509831 34 H 5.894307 4.218079 4.477551 4.119744 11.225401 35 H 7.448510 6.903211 6.570971 5.474409 10.937329 36 H 6.026709 4.879630 4.034413 2.564795 9.715326 37 H 10.052091 8.029079 8.068970 3.350892 7.730582 38 H 11.846410 9.943391 9.782251 4.094712 5.635357 39 H 13.955867 12.175952 11.877075 5.844905 3.487277 40 H 12.514664 11.283038 10.572273 4.860804 3.489032 41 H 10.086272 8.803276 8.125960 2.466296 5.652424 42 H 3.931495 3.305283 2.069411 4.941661 12.123976 43 H 4.147417 2.789982 2.085687 5.107582 12.423507 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620618 1.516421 0.000000 15 C 4.651664 4.123918 2.679835 1.556809 0.000000 16 C 5.054776 5.058665 3.892843 2.587049 1.483644 17 C 5.768394 5.749576 4.984892 3.820854 2.456185 18 C 6.323614 5.872453 5.296601 4.363461 2.818346 19 C 5.754454 4.921015 4.476761 3.858976 2.417106 20 C 4.815791 3.857233 3.150639 2.663621 1.473781 21 C 5.482139 4.792821 2.596563 1.471411 1.575565 22 C 6.616661 6.176479 3.879160 2.616941 2.673206 23 C 8.507463 8.404664 6.080720 4.784810 4.870150 24 C 8.802693 8.378494 6.030822 4.829510 4.730002 25 C 10.203440 9.648873 7.307352 6.184193 5.974196 26 C 11.285937 10.868875 8.483730 7.328114 7.195643 27 C 12.579611 12.061615 9.688008 8.579704 8.374957 28 C 12.891499 12.166952 9.866473 8.845752 8.518963 29 C 11.965874 11.099466 8.883852 7.933780 7.525718 30 C 10.599857 9.794758 7.556425 6.562996 6.190481 31 C 14.291730 13.506369 11.228318 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419909 33 H 3.151397 1.080335 2.874137 4.065702 4.433479 34 H 5.149550 5.491359 4.171492 2.767695 2.225736 35 H 7.391352 6.921466 6.321633 5.349448 3.795242 36 H 5.952341 4.887299 2.759247 2.183888 2.210242 37 H 9.278938 9.327621 7.024233 5.724510 5.841905 38 H 11.210051 10.980672 8.580054 7.379475 7.366651 39 H 13.431725 13.001139 10.602650 9.474140 9.315733 40 H 12.398645 11.382395 9.272048 8.418283 7.928026 41 H 9.924904 8.984272 6.846211 5.938452 5.481060 42 H 4.144444 2.665438 1.087237 2.176437 2.903286 43 H 3.897866 3.170898 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343706 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729874 4.052066 3.624836 2.650159 22 C 3.092657 4.135011 4.649193 4.579704 3.878134 23 C 4.718193 5.569395 6.307002 6.611233 6.137375 24 C 4.833694 5.573192 6.001679 6.182339 5.779599 25 C 6.094668 6.660942 6.900959 7.105813 6.849908 26 C 7.172725 7.727993 8.082101 8.395393 8.157419 27 C 8.381239 8.833805 9.055017 9.369106 9.222058 28 C 8.656473 9.010110 9.005402 9.230130 9.168022 29 C 7.798040 8.124724 7.972122 8.083588 8.035588 30 C 6.483539 6.908645 6.851711 6.937826 6.793247 31 C 10.024058 10.306617 10.218839 10.447922 10.453129 32 H 5.582345 6.220314 6.902699 6.486661 5.656850 33 H 5.540263 6.146042 6.023100 4.903334 3.887692 34 H 1.082934 2.109717 3.401741 3.833866 3.432954 35 H 3.302326 2.193598 1.088351 2.161547 3.331129 36 H 3.478590 4.385025 4.368146 3.693206 2.727980 37 H 5.536808 6.330107 7.157614 7.569113 7.140504 38 H 7.225900 7.855961 8.393570 8.769910 8.468437 39 H 9.246937 9.701285 9.994734 10.366090 10.219154 40 H 8.292972 8.531412 8.197602 8.227313 8.255091 41 H 5.928160 6.327369 6.119300 6.070621 5.927846 42 H 4.310608 5.248958 5.263812 4.244432 2.945127 43 H 4.673818 5.869448 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721800 3.022997 2.507171 1.401102 27 C 7.282929 5.973924 4.406149 3.778420 2.421960 28 C 7.449927 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517926 4.953513 3.764532 2.421822 30 C 5.127002 4.131785 3.772284 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705964 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902315 33 H 5.002888 6.454104 8.788204 8.598627 9.772777 34 H 2.964924 3.067702 4.270518 4.687962 6.036504 35 H 4.858420 5.260344 6.671353 6.278304 6.992174 36 H 1.085505 2.130841 4.485783 3.910163 4.942610 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292709 4.840156 2.723304 2.734310 2.161994 39 H 8.227902 6.868877 5.068888 4.654642 3.406432 40 H 6.951288 6.156306 5.896654 4.634810 3.406416 41 H 4.470459 3.733065 4.038160 2.675450 2.146507 42 H 2.751654 4.143999 6.479121 6.199312 7.343153 43 H 3.081657 4.108571 6.086776 6.124487 7.397213 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629706 12.757676 11.381156 33 H 11.050513 12.173473 12.159543 11.018946 9.769881 34 H 6.968395 8.247925 8.695387 7.980267 6.649387 35 H 8.122220 8.979000 8.848401 7.833093 6.839034 36 H 6.261121 7.325518 7.309318 6.224351 4.934099 37 H 2.912918 4.246632 5.282464 5.310204 4.312060 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601378 9.716046 9.741264 8.657720 7.390693 43 H 8.486350 9.700924 9.954378 9.051992 7.739458 31 32 33 34 35 31 C 0.000000 32 H 15.043803 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092849 5.545549 6.112557 0.000000 35 H 9.976208 7.940920 7.014280 4.185935 0.000000 36 H 8.628585 6.877397 4.862726 3.975742 5.102254 37 H 6.624869 9.745705 9.765950 4.961053 7.463605 38 H 4.587226 11.773289 11.260098 6.861032 8.498108 39 H 2.673161 14.057185 13.151630 9.032900 9.902176 40 H 2.673733 13.235333 11.204417 8.595547 7.993000 41 H 4.601418 10.754051 8.888950 6.245479 6.144835 42 H 11.049356 5.193822 2.567973 4.796047 6.230216 43 H 11.315222 4.804202 3.524009 4.760389 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610027 2.252472 0.000000 39 H 8.324514 4.699805 2.461203 0.000000 40 H 6.547587 6.332087 4.958370 4.300149 0.000000 41 H 4.131939 4.784584 4.295095 4.957958 2.484111 42 H 2.488556 7.486895 8.828701 10.682536 8.926421 43 H 3.233011 6.967308 8.513388 10.567612 9.494004 41 42 43 41 H 0.000000 42 H 6.576236 0.000000 43 H 7.116776 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266056 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967117508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000034 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2711. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1943 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2711. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2156 396. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000604 -0.000000201 -0.000000695 2 9 -0.000000431 0.000000169 0.000000388 3 9 -0.000000796 0.000001386 0.000000593 4 8 0.000000201 0.000000792 -0.000000631 5 1 0.000000303 0.000001259 -0.000000891 6 7 -0.000000677 0.000002712 -0.000000283 7 7 0.000000109 0.000001892 -0.000000684 8 7 -0.000000322 0.000002010 -0.000000458 9 7 0.000000167 -0.000000508 -0.000000039 10 7 0.000000346 -0.000003443 0.000000816 11 6 -0.000000187 0.000002557 -0.000000780 12 6 -0.000000398 0.000002391 -0.000000216 13 6 -0.000000114 0.000001422 -0.000000350 14 6 0.000000141 0.000001214 -0.000000405 15 6 -0.000000442 0.000000572 0.000000058 16 6 -0.000000090 0.000000417 0.000000157 17 6 -0.000000461 0.000000563 0.000000443 18 6 -0.000000899 0.000000285 0.000000891 19 6 -0.000000827 0.000000687 0.000000904 20 6 -0.000000612 0.000001063 0.000000466 21 6 -0.000000101 0.000000376 0.000000066 22 6 0.000000244 -0.000000118 -0.000000285 23 6 0.000000648 -0.000001010 -0.000000494 24 6 0.000000445 -0.000001040 -0.000000224 25 6 0.000000403 -0.000001562 0.000000037 26 6 0.000000663 -0.000002038 -0.000000066 27 6 0.000000727 -0.000002534 -0.000000011 28 6 0.000000379 -0.000002484 0.000000449 29 6 0.000000057 -0.000002072 0.000000643 30 6 0.000000122 -0.000001416 0.000000501 31 6 0.000000397 -0.000003054 0.000000541 32 1 -0.000000102 0.000002671 -0.000000822 33 1 -0.000000744 0.000002411 0.000000015 34 1 0.000000081 0.000000416 -0.000000225 35 1 -0.000000930 0.000000141 0.000001187 36 1 -0.000000219 0.000000447 0.000000053 37 1 0.000000939 -0.000001248 -0.000000774 38 1 0.000000969 -0.000002001 -0.000000486 39 1 0.000000942 -0.000002888 -0.000000139 40 1 -0.000000168 -0.000002057 0.000000939 41 1 -0.000000149 -0.000001180 0.000000614 42 1 -0.000000307 0.000001484 -0.000000122 43 1 0.000000088 0.000001513 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000048 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= 2.86D-11 DEPred=-1.08D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.83742458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 0.00000 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2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000032 0.000004 NO Predicted change in Energy=-2.074490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602481 5.320581 7.275788 2 9 0 -1.119145 7.952045 3.828784 3 9 0 3.884871 9.618823 3.853090 4 8 0 3.103386 5.632187 4.900495 5 1 0 3.261709 5.388479 3.966746 6 7 0 5.284380 7.423986 0.958193 7 7 0 4.383090 6.024205 2.473710 8 7 0 4.961324 7.076812 3.091395 9 7 0 2.044157 7.546158 8.476812 10 7 0 -0.357435 9.391264 15.466283 11 6 0 4.599617 6.279316 1.195777 12 6 0 5.489934 7.900232 2.173460 13 6 0 4.931847 7.178731 4.542064 14 6 0 3.527090 6.935594 5.058858 15 6 0 2.413298 8.014040 4.917159 16 6 0 1.054581 7.524853 4.576895 17 6 0 0.110758 8.382453 4.145520 18 6 0 0.345748 9.813706 4.261784 19 6 0 1.634896 10.188166 4.203241 20 6 0 2.660078 9.353691 4.354608 21 6 0 3.056713 7.588223 6.290877 22 6 0 2.273419 6.928336 7.355952 23 6 0 0.972426 5.537704 8.855436 24 6 0 1.307093 6.770670 9.344717 25 6 0 0.949169 7.317500 10.667131 26 6 0 0.335757 6.520320 11.642485 27 6 0 -0.003984 7.049141 12.877418 28 6 0 0.273122 8.393230 13.154184 29 6 0 0.890736 9.198538 12.191434 30 6 0 1.224865 8.659428 10.958106 31 6 0 -0.076165 8.946296 14.435027 32 1 0 4.250950 5.616874 0.416932 33 1 0 5.997880 8.817144 2.434968 34 1 0 0.823174 6.473135 4.691298 35 1 0 -0.477167 10.450444 4.580975 36 1 0 3.682830 8.380607 6.688902 37 1 0 0.394891 4.755522 9.325783 38 1 0 0.127451 5.474640 11.443573 39 1 0 -0.477827 6.429099 13.629933 40 1 0 1.103610 10.238289 12.413213 41 1 0 1.703007 9.273217 10.204104 42 1 0 5.311359 8.158852 4.820305 43 1 0 5.575023 6.403468 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949710 5.274364 0.000000 4 O 2.826983 4.935592 4.195359 0.000000 5 H 3.702352 5.077674 4.277506 0.977930 0.000000 6 N 7.608725 7.037348 3.893118 4.848610 4.157629 7 N 5.593463 5.985598 3.882291 2.771391 1.972511 8 N 5.645824 6.187235 2.863696 2.968454 2.550568 9 N 2.567242 5.636966 5.391008 4.192290 5.145747 10 N 9.353926 11.750869 12.365888 11.736431 12.702750 11 C 6.846060 6.514214 4.327179 4.047520 3.203413 12 C 6.913802 6.813421 2.889800 4.275086 3.806543 13 C 4.691551 6.141765 2.743154 2.421475 2.515026 14 C 3.350696 4.912612 2.963377 1.379664 1.912250 15 C 3.670869 3.696830 2.423447 2.479864 2.918331 16 C 3.527469 2.338214 3.594322 2.807936 3.131739 17 C 4.625892 1.340982 3.982218 4.133978 4.350211 18 C 5.554437 2.408149 3.567969 5.049517 5.307778 19 C 5.756300 3.567239 2.347157 4.837310 5.073406 20 C 5.090951 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861281 3.279022 2.400294 3.206630 22 C 1.743978 4.999838 4.701652 2.897950 3.851570 23 C 1.714468 5.955748 7.082467 4.493493 5.400220 24 C 2.543713 6.140666 6.701856 4.926856 5.886726 25 C 3.989449 7.172416 7.768241 6.382398 7.346027 26 C 4.702340 8.075920 9.103384 7.341864 8.292118 27 C 6.078397 9.161691 10.157015 8.677258 9.634450 28 C 6.764902 9.439074 10.052719 9.151892 10.117766 29 C 6.301484 8.690643 8.869581 8.412637 9.369288 30 C 4.984973 7.538037 7.647047 7.027637 7.982917 31 C 8.198680 10.703678 11.318988 10.583012 11.549215 32 H 7.358402 6.777291 5.287418 4.628118 3.692146 33 H 7.414784 7.303640 2.668064 4.959926 4.646366 34 H 2.935181 2.589151 4.468997 2.439329 2.765485 35 H 6.156496 2.686992 4.499865 6.011493 6.322971 36 H 3.746472 5.605613 3.100940 3.329860 4.066978 37 H 2.445412 6.536594 8.110611 5.261906 6.110528 38 H 4.423786 8.104107 9.429098 7.189776 8.107647 39 H 6.777289 9.939476 11.171129 9.469068 10.413655 40 H 7.129226 9.157509 9.021910 9.036382 9.976014 41 H 4.920210 7.096107 6.724236 6.583800 7.511682 42 H 5.276454 6.509782 2.258736 3.356428 3.550295 43 H 4.720335 6.964684 3.799633 2.590052 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619984 6.142709 0.000000 10 N 15.690281 14.234346 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192427 14.598427 13 C 3.609509 2.431491 1.454543 4.894487 12.337357 14 C 4.487989 2.871647 2.438828 3.775485 11.376922 15 C 4.925920 3.716176 3.271735 3.609198 10.993531 16 C 5.567439 4.213586 4.203581 4.023565 11.138046 17 C 6.151754 5.158401 5.132628 4.816380 11.375262 18 C 6.404262 5.818733 5.492172 5.078664 11.234488 19 C 5.611574 5.280381 4.688481 5.040944 11.465625 20 C 4.705992 4.194285 3.475000 4.543028 11.514171 21 C 5.781607 4.333150 3.758426 2.409430 9.954670 22 C 7.088220 5.394854 5.043146 1.300228 8.874958 23 C 9.193338 7.252293 7.176652 2.307781 7.766708 24 C 9.304806 7.565031 7.249218 1.377644 6.863800 25 C 10.633384 8.977559 8.575960 2.459426 5.388838 26 C 11.809300 10.034613 9.737900 3.740649 4.831591 27 C 13.045123 11.337286 10.973664 4.879267 3.508944 28 C 13.220981 11.686601 11.179084 5.072662 2.596050 29 C 12.191753 10.803106 10.192258 4.226010 3.509944 30 C 10.862976 9.428879 8.851607 2.840322 4.833520 31 C 14.583481 13.095674 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331521 14.509818 34 H 5.894281 4.218085 4.477545 4.119745 11.225400 35 H 7.448451 6.903206 6.570954 5.474441 10.937373 36 H 6.026700 4.879635 4.034413 2.564796 9.715327 37 H 10.052082 8.029084 8.068971 3.350892 7.730578 38 H 11.846394 9.943386 9.782237 4.094706 5.635358 39 H 13.955853 12.175951 11.877066 5.844902 3.487277 40 H 12.514656 11.283050 10.572284 4.860808 3.489032 41 H 10.086266 8.803290 8.125974 2.466303 5.652423 42 H 3.931496 3.305284 2.069412 4.941665 12.123982 43 H 4.147423 2.789971 2.085687 5.107588 12.423515 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620609 1.516422 0.000000 15 C 4.651660 4.123898 2.679838 1.556811 0.000000 16 C 5.054760 5.058633 3.892841 2.587048 1.483643 17 C 5.768364 5.749530 4.984887 3.820853 2.456185 18 C 6.323584 5.872405 5.296599 4.363461 2.818346 19 C 5.754435 4.920973 4.476761 3.858978 2.417108 20 C 4.815787 3.857206 3.150639 2.663621 1.473781 21 C 5.482137 4.792811 2.596567 1.471410 1.575565 22 C 6.616659 6.176470 3.879163 2.616941 2.673206 23 C 8.507460 8.404656 6.080721 4.784811 4.870152 24 C 8.802690 8.378484 6.030824 4.829510 4.730003 25 C 10.203437 9.648864 7.307354 6.184193 5.974196 26 C 11.285933 10.868861 8.483721 7.328110 7.195651 27 C 12.579607 12.061602 9.688001 8.579700 8.374964 28 C 12.891497 12.166943 9.866476 8.845751 8.518963 29 C 11.965873 11.099461 8.883866 7.933783 7.525710 30 C 10.599856 9.794754 7.556440 6.563000 6.190472 31 C 14.291727 13.506360 11.228321 10.243969 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419909 33 H 3.151397 1.080335 2.874139 4.065689 4.433449 34 H 5.149540 5.491336 4.171491 2.767695 2.225735 35 H 7.391320 6.921417 6.321634 5.349451 3.795243 36 H 5.952339 4.887290 2.759251 2.183887 2.210240 37 H 9.278936 9.327614 7.024235 5.724511 5.841907 38 H 11.210044 10.980653 8.580034 7.379466 7.366664 39 H 13.431720 13.001123 10.602636 9.474134 9.315744 40 H 12.398645 11.382394 9.272070 8.418289 7.928013 41 H 9.924905 8.984273 6.846238 5.938460 5.481043 42 H 4.144446 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170908 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729881 4.052076 3.624844 2.650158 22 C 3.092662 4.135025 4.649209 4.579715 3.878133 23 C 4.718202 5.569415 6.307025 6.611247 6.137376 24 C 4.833702 5.573214 6.001704 6.182355 5.779598 25 C 6.094677 6.660966 6.900987 7.105830 6.849907 26 C 7.172751 7.728043 8.082155 8.395428 8.157427 27 C 8.381262 8.833852 9.055069 9.369139 9.222065 28 C 8.656480 9.010134 9.005432 9.230147 9.168020 29 C 7.798031 8.124722 7.972126 8.083587 8.035577 30 C 6.483527 6.908639 6.851710 6.937822 6.793234 31 C 10.024064 10.306640 10.218869 10.447939 10.453126 32 H 5.582334 6.220288 6.902673 6.486646 5.656851 33 H 5.540223 6.145986 6.023038 4.903276 3.887650 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385032 4.368157 3.693213 2.727975 37 H 5.536815 6.330126 7.157634 7.569126 7.140505 38 H 7.225941 7.856033 8.393643 8.769957 8.468452 39 H 9.246970 9.701347 9.994802 10.366133 10.219166 40 H 8.292951 8.531392 8.197586 8.227298 8.255073 41 H 5.928130 6.327335 6.119268 6.070596 5.927822 42 H 4.310611 5.248961 5.263818 4.244440 2.945133 43 H 4.673814 5.869443 6.282769 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333522 9.053361 9.471160 10.902314 33 H 5.002873 6.454090 8.788192 8.598614 9.772763 34 H 2.964923 3.067702 4.270522 4.687964 6.036506 35 H 4.858434 5.260367 6.671383 6.278340 6.992215 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868875 5.068889 4.654642 3.406431 40 H 6.951293 6.156308 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751659 4.144002 6.479124 6.199315 7.343157 43 H 3.081662 4.108575 6.086779 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381154 33 H 11.050493 12.173453 12.159529 11.018938 9.769873 34 H 6.968414 8.247941 8.695387 7.980252 6.649370 35 H 8.122293 8.979072 8.848445 7.833104 6.839039 36 H 6.261114 7.325513 7.309319 6.224360 4.934109 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873879 3.394396 2.148218 1.083455 42 H 8.601369 9.716039 9.741269 8.657737 7.390712 43 H 8.486336 9.700915 9.954385 9.052017 7.739484 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450357 4.167248 0.000000 34 H 10.092848 5.545542 6.112527 0.000000 35 H 9.976252 7.940891 7.014218 4.185934 0.000000 36 H 8.628586 6.877397 4.862712 3.975740 5.102270 37 H 6.624866 9.745704 9.765940 4.961055 7.463634 38 H 4.587227 11.773287 11.260072 6.861067 8.498203 39 H 2.673161 14.057185 13.151607 9.032925 9.902266 40 H 2.673733 13.235331 11.204414 8.595522 7.992986 41 H 4.601417 10.754050 8.888948 6.245446 6.144803 42 H 11.049361 5.193824 2.567973 4.796050 6.230225 43 H 11.315230 4.804196 3.524027 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610012 2.252486 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547602 6.332080 4.958371 4.300149 0.000000 41 H 4.131960 4.784577 4.295096 4.957958 2.484110 42 H 2.488562 7.486898 8.828680 10.682522 8.926448 43 H 3.233020 6.967311 8.513357 10.567592 9.494041 41 42 43 41 H 0.000000 42 H 6.576269 0.000000 43 H 7.116821 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968421405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000039 0.000034 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2181 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2405 1991. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000615 -0.000000352 -0.000000670 2 9 -0.000000198 0.000000206 0.000000519 3 9 -0.000000457 0.000001577 0.000000244 4 8 0.000000419 0.000001075 -0.000000797 5 1 0.000000249 0.000001206 -0.000000773 6 7 -0.000000251 0.000002694 -0.000000294 7 7 -0.000000410 0.000002043 -0.000000811 8 7 0.000000068 0.000001886 -0.000000355 9 7 0.000000144 -0.000000557 0.000000027 10 7 0.000000344 -0.000003431 0.000000826 11 6 -0.000000140 0.000002474 -0.000000552 12 6 -0.000000740 0.000002514 -0.000000404 13 6 -0.000000195 0.000001509 -0.000000300 14 6 -0.000000201 0.000000614 -0.000000198 15 6 -0.000000067 0.000000625 0.000000229 16 6 -0.000000503 0.000000583 -0.000000114 17 6 -0.000000421 0.000000519 0.000000395 18 6 -0.000000626 0.000000415 0.000001005 19 6 -0.000001521 0.000000942 0.000000875 20 6 -0.000000908 0.000000796 0.000000794 21 6 0.000000097 0.000000453 -0.000000304 22 6 0.000000121 -0.000000083 -0.000000153 23 6 0.000000727 -0.000000911 -0.000000639 24 6 0.000000457 -0.000000962 -0.000000219 25 6 0.000000422 -0.000001523 0.000000049 26 6 0.000000731 -0.000001986 -0.000000277 27 6 0.000000663 -0.000002379 0.000000072 28 6 0.000000363 -0.000002516 0.000000503 29 6 0.000000079 -0.000002076 0.000000750 30 6 0.000000124 -0.000001686 0.000000369 31 6 0.000000359 -0.000003062 0.000000637 32 1 -0.000000118 0.000002625 -0.000000841 33 1 -0.000000693 0.000002420 0.000000087 34 1 0.000000090 0.000000319 -0.000000246 35 1 -0.000000794 -0.000000040 0.000001117 36 1 -0.000000213 0.000000479 0.000000181 37 1 0.000000948 -0.000001218 -0.000000758 38 1 0.000000920 -0.000001984 -0.000000534 39 1 0.000000880 -0.000002832 -0.000000145 40 1 -0.000000121 -0.000002099 0.000000991 41 1 -0.000000061 -0.000001218 0.000000566 42 1 -0.000000342 0.000001482 -0.000000100 43 1 0.000000161 0.000001460 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000095 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 DE= -2.09D-11 DEPred=-2.07D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.32491817D-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: 0.36203 0.63797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000021 0.000004 NO Predicted change in Energy=-3.879142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320578 7.275790 2 9 0 -1.119156 7.952029 3.828807 3 9 0 3.884850 9.618823 3.853066 4 8 0 3.103394 5.632187 4.900495 5 1 0 3.261713 5.388480 3.966745 6 7 0 5.284399 7.423982 0.958192 7 7 0 4.383086 6.024216 2.473708 8 7 0 4.961327 7.076818 3.091393 9 7 0 2.044158 7.546159 8.476810 10 7 0 -0.357436 9.391269 15.466279 11 6 0 4.599625 6.279319 1.195776 12 6 0 5.489949 7.900231 2.173458 13 6 0 4.931846 7.178741 4.542061 14 6 0 3.527091 6.935596 5.058856 15 6 0 2.413294 8.014037 4.917156 16 6 0 1.054577 7.524844 4.576898 17 6 0 0.110747 8.382441 4.145534 18 6 0 0.345732 9.813696 4.261802 19 6 0 1.634878 10.188160 4.203248 20 6 0 2.660065 9.353689 4.354602 21 6 0 3.056713 7.588225 6.290874 22 6 0 2.273422 6.928336 7.355951 23 6 0 0.972435 5.537702 8.855438 24 6 0 1.307096 6.770670 9.344716 25 6 0 0.949171 7.317501 10.667129 26 6 0 0.335727 6.520331 11.642471 27 6 0 -0.004015 7.049153 12.877404 28 6 0 0.273122 8.393233 13.154181 29 6 0 0.890767 9.198531 12.191443 30 6 0 1.224897 8.659420 10.958116 31 6 0 -0.076166 8.946300 14.435024 32 1 0 4.250957 5.616878 0.416931 33 1 0 5.997901 8.817140 2.434967 34 1 0 0.823176 6.473125 4.691299 35 1 0 -0.477183 10.450429 4.581002 36 1 0 3.682827 8.380612 6.688899 37 1 0 0.394907 4.755516 9.325786 38 1 0 0.127394 5.474658 11.443550 39 1 0 -0.477883 6.429119 13.629909 40 1 0 1.103666 10.238275 12.413231 41 1 0 1.703063 9.273201 10.204122 42 1 0 5.311350 8.158866 4.820299 43 1 0 5.575028 6.403485 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826983 4.935596 4.195360 0.000000 5 H 3.702352 5.077679 4.277502 0.977930 0.000000 6 N 7.608732 7.037385 3.893117 4.848615 4.157634 7 N 5.593461 5.985602 3.882276 2.771389 1.972511 8 N 5.645824 6.187248 2.863693 2.968455 2.550571 9 N 2.567241 5.636952 5.391019 4.192290 5.145746 10 N 9.353927 11.750847 12.365901 11.736432 12.702750 11 C 6.846062 6.514236 4.327168 4.047522 3.203416 12 C 6.913807 6.813452 2.889807 4.275091 3.806548 13 C 4.691551 6.141770 2.743158 2.421476 2.515029 14 C 3.350696 4.912613 2.963381 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918329 16 C 3.527466 2.338213 3.594319 2.807938 3.131739 17 C 4.625885 1.340982 3.982214 4.133981 4.350214 18 C 5.554428 2.408150 3.567968 5.049519 5.307781 19 C 5.756293 3.567238 2.347157 4.837311 5.073406 20 C 5.090951 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861276 3.279031 2.400295 3.206630 22 C 1.743979 4.999828 4.701661 2.897950 3.851570 23 C 1.714468 5.955733 7.082474 4.493493 5.400220 24 C 2.543713 6.140648 6.701866 4.926857 5.886726 25 C 3.989449 7.172395 7.768252 6.382399 7.346027 26 C 4.702340 8.075877 9.103393 7.341867 8.292120 27 C 6.078397 9.161650 10.157025 8.677261 9.634452 28 C 6.764903 9.439052 10.052731 9.151893 10.117767 29 C 6.301485 8.690641 8.869595 8.412636 9.369287 30 C 4.984974 7.538039 7.647061 7.027635 7.982915 31 C 8.198681 10.703655 11.319000 10.583013 11.549215 32 H 7.358404 6.777311 5.287402 4.628119 3.692147 33 H 7.414791 7.303677 2.668086 4.959932 4.646372 34 H 2.935182 2.589151 4.468993 2.439330 2.765483 35 H 6.156484 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605609 3.100956 3.329860 4.066978 37 H 2.445412 6.536579 8.110618 5.261906 6.110527 38 H 4.423786 8.104047 9.429106 7.189782 8.107651 39 H 6.777289 9.939422 11.171138 9.469072 10.413657 40 H 7.129227 9.157521 9.021925 9.036380 9.976012 41 H 4.920211 7.096130 6.724252 6.583796 7.511679 42 H 5.276452 6.509781 2.258743 3.356428 3.550297 43 H 4.720335 6.964689 3.799637 2.590054 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619980 6.142709 0.000000 10 N 15.690288 14.234343 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192433 14.598432 13 C 3.609509 2.431492 1.454543 4.894485 12.337355 14 C 4.487995 2.871643 2.438829 3.775485 11.376922 15 C 4.925932 3.716169 3.271737 3.609198 10.993531 16 C 5.567460 4.213582 4.203588 4.023561 11.138041 17 C 6.151786 5.158403 5.132640 4.816368 11.375245 18 C 6.404296 5.818734 5.492182 5.078648 11.234465 19 C 5.611602 5.280378 4.688489 5.040934 11.465611 20 C 4.706007 4.194277 3.475003 4.543028 11.514169 21 C 5.781614 4.333145 3.758426 2.409430 9.954670 22 C 7.088227 5.394851 5.043147 1.300228 8.874958 23 C 9.193344 7.252290 7.176653 2.307780 7.766709 24 C 9.304812 7.565029 7.249219 1.377644 6.863800 25 C 10.633391 8.977556 8.575960 2.459426 5.388839 26 C 11.809308 10.034614 9.737905 3.740651 4.831591 27 C 13.045131 11.337286 10.973668 4.879268 3.508944 28 C 13.220987 11.686598 11.179084 5.072663 2.596050 29 C 12.191758 10.803099 10.192254 4.226008 3.509945 30 C 10.862980 9.428873 8.851602 2.840320 4.833521 31 C 14.583487 13.095670 12.551862 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331530 14.509825 34 H 5.894297 4.218079 4.477548 4.119745 11.225400 35 H 7.448487 6.903207 6.570964 5.474419 10.937341 36 H 6.026705 4.879631 4.034413 2.564795 9.715326 37 H 10.052088 8.029082 8.068971 3.350892 7.730581 38 H 11.846405 9.943390 9.782247 4.094710 5.635357 39 H 13.955862 12.175952 11.877072 5.844904 3.487276 40 H 12.514659 11.283041 10.572276 4.860805 3.489032 41 H 10.086268 8.803280 8.125965 2.466298 5.652424 42 H 3.931495 3.305284 2.069411 4.941662 12.123978 43 H 4.147419 2.789978 2.085687 5.107585 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620615 1.516421 0.000000 15 C 4.651662 4.123910 2.679836 1.556810 0.000000 16 C 5.054769 5.058653 3.892842 2.587049 1.483644 17 C 5.768381 5.749559 4.984890 3.820854 2.456185 18 C 6.323602 5.872435 5.296600 4.363461 2.818346 19 C 5.754446 4.921000 4.476762 3.858977 2.417107 20 C 4.815789 3.857223 3.150639 2.663621 1.473781 21 C 5.482138 4.792817 2.596565 1.471410 1.575565 22 C 6.616660 6.176476 3.879161 2.616941 2.673206 23 C 8.507463 8.404661 6.080721 4.784810 4.870151 24 C 8.802692 8.378490 6.030823 4.829511 4.730002 25 C 10.203439 9.648869 7.307353 6.184193 5.974195 26 C 11.285936 10.868870 8.483728 7.328113 7.195645 27 C 12.579610 12.061610 9.688006 8.579703 8.374959 28 C 12.891498 12.166948 9.866474 8.845751 8.518962 29 C 11.965873 11.099463 8.883857 7.933781 7.525714 30 C 10.599856 9.794756 7.556430 6.562997 6.190477 31 C 14.291728 13.506365 11.228319 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874137 4.065698 4.433468 34 H 5.149545 5.491350 4.171491 2.767695 2.225735 35 H 7.391339 6.921448 6.321634 5.349449 3.795242 36 H 5.952340 4.887296 2.759249 2.183888 2.210241 37 H 9.278938 9.327619 7.024234 5.724511 5.841906 38 H 11.210050 10.980666 8.580048 7.379472 7.366655 39 H 13.431724 13.001133 10.602645 9.474138 9.315736 40 H 12.398644 11.382393 9.272056 8.418285 7.928020 41 H 9.924904 8.984271 6.846221 5.938455 5.481053 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897865 3.170901 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729876 4.052070 3.624839 2.650159 22 C 3.092659 4.135017 4.649198 4.579707 3.878133 23 C 4.718197 5.569402 6.307010 6.611237 6.137375 24 C 4.833697 5.573199 6.001686 6.182343 5.779597 25 C 6.094671 6.660950 6.900967 7.105817 6.849906 26 C 7.172734 7.728010 8.082118 8.395404 8.157420 27 C 8.381247 8.833820 9.055033 9.369115 9.222058 28 C 8.656475 9.010117 9.005409 9.230133 9.168019 29 C 7.798036 8.124721 7.972120 8.083584 8.035581 30 C 6.483534 6.908641 6.851708 6.937822 6.793240 31 C 10.024059 10.306623 10.218846 10.447924 10.453125 32 H 5.582339 6.220302 6.902688 6.486654 5.656850 33 H 5.540248 6.146022 6.023077 4.903313 3.887677 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385027 4.368150 3.693208 2.727978 37 H 5.536811 6.330114 7.157621 7.569117 7.140504 38 H 7.225915 7.855987 8.393595 8.769925 8.468441 39 H 9.246949 9.701306 9.994756 10.366103 10.219156 40 H 8.292963 8.531402 8.197593 8.227303 8.255082 41 H 5.928148 6.327355 6.119286 6.070609 5.927834 42 H 4.310609 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309963 7.333523 9.053363 9.471161 10.902315 33 H 5.002883 6.454099 8.788200 8.598622 9.772772 34 H 2.964924 3.067703 4.270521 4.687963 6.036505 35 H 4.858425 5.260352 6.671363 6.278315 6.992186 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080083 2.212078 2.944516 38 H 6.292706 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896652 4.634809 3.406415 41 H 4.470462 3.733066 4.038158 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199313 7.343155 43 H 3.081659 4.108573 6.086778 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757675 11.381155 33 H 11.050505 12.173465 12.159537 11.018942 9.769877 34 H 6.968402 8.247931 8.695387 7.980262 6.649380 35 H 8.122244 8.979023 8.848413 7.833093 6.839033 36 H 6.261119 7.325516 7.309318 6.224354 4.934103 37 H 2.912920 4.246633 5.282464 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716044 9.741266 8.657726 7.390700 43 H 8.486346 9.700923 9.954382 9.052003 7.739469 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092848 5.545545 6.112546 0.000000 35 H 9.976220 7.940908 7.014257 4.185935 0.000000 36 H 8.628585 6.877396 4.862721 3.975741 5.102260 37 H 6.624868 9.745705 9.765946 4.961055 7.463615 38 H 4.587226 11.773289 11.260089 6.861046 8.498140 39 H 2.673161 14.057186 13.151622 9.032909 9.902205 40 H 2.673733 13.235331 11.204415 8.595538 7.992991 41 H 4.601418 10.754050 8.888948 6.245467 6.144821 42 H 11.049358 5.193823 2.567973 4.796048 6.230220 43 H 11.315227 4.804200 3.524015 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610022 2.252477 0.000000 39 H 8.324510 4.699807 2.461203 0.000000 40 H 6.547592 6.332085 4.958371 4.300149 0.000000 41 H 4.131946 4.784582 4.295095 4.957958 2.484111 42 H 2.488558 7.486897 8.828694 10.682532 8.926431 43 H 3.233015 6.967310 8.513378 10.567607 9.494019 41 42 43 41 H 0.000000 42 H 6.576248 0.000000 43 H 7.116793 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967957392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000027 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2138 1821. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000000249 -0.000000722 2 9 -0.000000383 0.000000188 0.000000415 3 9 -0.000000913 0.000001385 0.000000566 4 8 0.000000252 0.000000838 -0.000000693 5 1 0.000000293 0.000001241 -0.000000858 6 7 -0.000000595 0.000002724 -0.000000340 7 7 0.000000047 0.000001968 -0.000000688 8 7 -0.000000259 0.000001939 -0.000000378 9 7 0.000000142 -0.000000550 0.000000034 10 7 0.000000335 -0.000003422 0.000000853 11 6 -0.000000170 0.000002561 -0.000000679 12 6 -0.000000519 0.000002365 -0.000000249 13 6 -0.000000065 0.000001480 -0.000000448 14 6 0.000000050 0.000000993 -0.000000369 15 6 -0.000000327 0.000000795 0.000000093 16 6 -0.000000173 0.000000454 0.000000109 17 6 -0.000000532 0.000000316 0.000000459 18 6 -0.000000818 0.000000435 0.000000830 19 6 -0.000000658 0.000000636 0.000000945 20 6 -0.000000648 0.000001098 0.000000430 21 6 -0.000000092 0.000000434 -0.000000006 22 6 0.000000201 -0.000000152 -0.000000239 23 6 0.000000699 -0.000000896 -0.000000534 24 6 0.000000431 -0.000001026 -0.000000194 25 6 0.000000430 -0.000001537 -0.000000004 26 6 0.000000719 -0.000002013 -0.000000151 27 6 0.000000720 -0.000002476 0.000000043 28 6 0.000000371 -0.000002509 0.000000465 29 6 0.000000053 -0.000002069 0.000000645 30 6 0.000000090 -0.000001534 0.000000452 31 6 0.000000385 -0.000003068 0.000000567 32 1 -0.000000112 0.000002651 -0.000000831 33 1 -0.000000725 0.000002439 0.000000049 34 1 0.000000071 0.000000371 -0.000000235 35 1 -0.000001005 0.000000145 0.000001214 36 1 -0.000000206 0.000000460 0.000000110 37 1 0.000000937 -0.000001241 -0.000000767 38 1 0.000000975 -0.000002009 -0.000000498 39 1 0.000000947 -0.000002873 -0.000000135 40 1 -0.000000176 -0.000002067 0.000000949 41 1 -0.000000143 -0.000001191 0.000000590 42 1 -0.000000345 0.000001472 -0.000000103 43 1 0.000000101 0.000001494 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003422 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000042 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= -2.18D-11 DEPred=-3.88D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.33937653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66367 0.33633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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0.01755 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000008 0.000004 NO Predicted change in Energy=-7.912334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602488 5.320580 7.275789 2 9 0 -1.119153 7.952037 3.828801 3 9 0 3.884856 9.618823 3.853071 4 8 0 3.103390 5.632187 4.900495 5 1 0 3.261711 5.388480 3.966745 6 7 0 5.284395 7.423981 0.958193 7 7 0 4.383087 6.024212 2.473709 8 7 0 4.961326 7.076815 3.091394 9 7 0 2.044157 7.546159 8.476810 10 7 0 -0.357436 9.391267 15.466281 11 6 0 4.599622 6.279317 1.195776 12 6 0 5.489945 7.900230 2.173458 13 6 0 4.931847 7.178737 4.542062 14 6 0 3.527090 6.935595 5.058856 15 6 0 2.413296 8.014038 4.917156 16 6 0 1.054578 7.524847 4.576897 17 6 0 0.110750 8.382447 4.145530 18 6 0 0.345738 9.813701 4.261799 19 6 0 1.634884 10.188163 4.203247 20 6 0 2.660070 9.353690 4.354604 21 6 0 3.056713 7.588224 6.290875 22 6 0 2.273421 6.928337 7.355951 23 6 0 0.972432 5.537703 8.855437 24 6 0 1.307095 6.770670 9.344715 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335740 6.520326 11.642476 27 6 0 -0.004002 7.049148 12.877410 28 6 0 0.273121 8.393232 13.154182 29 6 0 0.890753 9.198535 12.191439 30 6 0 1.224883 8.659423 10.958111 31 6 0 -0.076166 8.946298 14.435025 32 1 0 4.250955 5.616876 0.416931 33 1 0 5.997896 8.817139 2.434968 34 1 0 0.823175 6.473129 4.691297 35 1 0 -0.477177 10.450435 4.580997 36 1 0 3.682828 8.380611 6.688900 37 1 0 0.394901 4.755519 9.325785 38 1 0 0.127418 5.474650 11.443560 39 1 0 -0.477859 6.429110 13.629919 40 1 0 1.103641 10.238281 12.413223 41 1 0 1.703039 9.273208 10.204114 42 1 0 5.311353 8.158861 4.820301 43 1 0 5.575026 6.403479 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826982 4.935595 4.195360 0.000000 5 H 3.702351 5.077678 4.277503 0.977930 0.000000 6 N 7.608730 7.037376 3.893117 4.848614 4.157632 7 N 5.593461 5.985601 3.882280 2.771389 1.972511 8 N 5.645824 6.187245 2.863694 2.968455 2.550570 9 N 2.567242 5.636955 5.391018 4.192290 5.145746 10 N 9.353927 11.750852 12.365899 11.736431 12.702749 11 C 6.846061 6.514230 4.327170 4.047521 3.203415 12 C 6.913805 6.813444 2.889805 4.275090 3.806546 13 C 4.691550 6.141769 2.743157 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479863 2.918330 16 C 3.527467 2.338213 3.594319 2.807937 3.131739 17 C 4.625887 1.340981 3.982215 4.133980 4.350213 18 C 5.554430 2.408149 3.567968 5.049518 5.307781 19 C 5.756295 3.567238 2.347157 4.837311 5.073406 20 C 5.090951 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743978 4.999830 4.701659 2.897950 3.851570 23 C 1.714468 5.955737 7.082472 4.493493 5.400220 24 C 2.543713 6.140653 6.701864 4.926857 5.886726 25 C 3.989449 7.172400 7.768251 6.382399 7.346027 26 C 4.702340 8.075892 9.103392 7.341866 8.292119 27 C 6.078397 9.161664 10.157024 8.677259 9.634451 28 C 6.764903 9.439058 10.052729 9.151892 10.117766 29 C 6.301485 8.690638 8.869592 8.412637 9.369287 30 C 4.984974 7.538034 7.647058 7.027636 7.982915 31 C 8.198681 10.703661 11.318998 10.583013 11.549215 32 H 7.358403 6.777306 5.287406 4.628119 3.692147 33 H 7.414789 7.303668 2.668080 4.959930 4.646370 34 H 2.935182 2.589151 4.468994 2.439330 2.765483 35 H 6.156487 2.686992 4.499865 6.011493 6.322972 36 H 3.746471 5.605610 3.100953 3.329860 4.066978 37 H 2.445412 6.536583 8.110617 5.261905 6.110527 38 H 4.423786 8.104069 9.429105 7.189779 8.107649 39 H 6.777289 9.939441 11.171137 9.469069 10.413656 40 H 7.129226 9.157512 9.021922 9.036381 9.976012 41 H 4.920210 7.096117 6.724249 6.583798 7.511680 42 H 5.276452 6.509782 2.258742 3.356429 3.550296 43 H 4.720334 6.964688 3.799637 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619981 6.142709 0.000000 10 N 15.690286 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192431 14.598431 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487993 2.871644 2.438829 3.775485 11.376922 15 C 4.925929 3.716170 3.271736 3.609198 10.993531 16 C 5.567454 4.213582 4.203586 4.023562 11.138042 17 C 6.151778 5.158402 5.132637 4.816371 11.375250 18 C 6.404288 5.818735 5.492180 5.078651 11.234470 19 C 5.611596 5.280379 4.688488 5.040935 11.465614 20 C 4.706003 4.194279 3.475002 4.543028 11.514170 21 C 5.781612 4.333146 3.758426 2.409430 9.954670 22 C 7.088225 5.394851 5.043146 1.300228 8.874958 23 C 9.193342 7.252290 7.176652 2.307780 7.766708 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633389 8.977556 8.575960 2.459426 5.388839 26 C 11.809306 10.034613 9.737903 3.740650 4.831591 27 C 13.045128 11.337285 10.973667 4.879267 3.508944 28 C 13.220986 11.686598 11.179084 5.072663 2.596050 29 C 12.191757 10.803101 10.192256 4.226009 3.509945 30 C 10.862980 9.428875 8.851604 2.840321 4.833520 31 C 14.583486 13.095671 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129342 7.331528 14.509824 34 H 5.894292 4.218080 4.477547 4.119745 11.225401 35 H 7.448479 6.903208 6.570962 5.474423 10.937348 36 H 6.026704 4.879632 4.034413 2.564796 9.715327 37 H 10.052086 8.029082 8.068970 3.350892 7.730580 38 H 11.846401 9.943388 9.782243 4.094708 5.635357 39 H 13.955859 12.175950 11.877069 5.844903 3.487276 40 H 12.514659 11.283044 10.572280 4.860806 3.489032 41 H 10.086269 8.803283 8.125969 2.466300 5.652423 42 H 3.931495 3.305284 2.069411 4.941663 12.123979 43 H 4.147420 2.789976 2.085687 5.107586 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651661 4.123906 2.679836 1.556810 0.000000 16 C 5.054766 5.058647 3.892842 2.587049 1.483644 17 C 5.768377 5.749551 4.984889 3.820854 2.456185 18 C 6.323598 5.872427 5.296600 4.363461 2.818346 19 C 5.754444 4.920993 4.476762 3.858977 2.417107 20 C 4.815789 3.857219 3.150640 2.663621 1.473781 21 C 5.482138 4.792816 2.596565 1.471410 1.575565 22 C 6.616660 6.176474 3.879162 2.616941 2.673206 23 C 8.507461 8.404659 6.080721 4.784810 4.870152 24 C 8.802691 8.378489 6.030823 4.829510 4.730002 25 C 10.203438 9.648868 7.307353 6.184193 5.974196 26 C 11.285935 10.868867 8.483725 7.328112 7.195647 27 C 12.579609 12.061607 9.688004 8.579702 8.374961 28 C 12.891498 12.166947 9.866475 8.845751 8.518963 29 C 11.965874 11.099464 8.883861 7.933782 7.525713 30 C 10.599856 9.794756 7.556434 6.562999 6.190475 31 C 14.291727 13.506363 11.228320 10.243969 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149542 5.491346 4.171491 2.767695 2.225735 35 H 7.391335 6.921440 6.321634 5.349449 3.795242 36 H 5.952340 4.887294 2.759249 2.183887 2.210241 37 H 9.278937 9.327618 7.024234 5.724510 5.841906 38 H 11.210047 10.980661 8.580041 7.379469 7.366659 39 H 13.431722 13.001130 10.602641 9.474137 9.315740 40 H 12.398645 11.382395 9.272062 8.418286 7.928018 41 H 9.924904 8.984273 6.846228 5.938457 5.481049 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170903 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729877 4.052071 3.624840 2.650158 22 C 3.092660 4.135018 4.649200 4.579709 3.878133 23 C 4.718199 5.569406 6.307013 6.611239 6.137375 24 C 4.833699 5.573203 6.001690 6.182345 5.779598 25 C 6.094673 6.660954 6.900971 7.105820 6.849907 26 C 7.172741 7.728021 8.082130 8.395411 8.157423 27 C 8.381253 8.833831 9.055044 9.369122 9.222061 28 C 8.656477 9.010121 9.005414 9.230136 9.168019 29 C 7.798033 8.124718 7.972118 8.083582 8.035580 30 C 6.483531 6.908637 6.851705 6.937819 6.793238 31 C 10.024061 10.306627 10.218851 10.447928 10.453126 32 H 5.582337 6.220299 6.902685 6.486653 5.656850 33 H 5.540241 6.146012 6.023067 4.903304 3.887670 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368151 3.693208 2.727977 37 H 5.536812 6.330117 7.157624 7.569119 7.140505 38 H 7.225925 7.856003 8.393611 8.769936 8.468445 39 H 9.246957 9.701320 9.994771 10.366113 10.219161 40 H 8.292957 8.531395 8.197585 8.227298 8.255078 41 H 5.928140 6.327343 6.119274 6.070600 5.927829 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333523 9.053361 9.471160 10.902314 33 H 5.002880 6.454097 8.788198 8.598620 9.772770 34 H 2.964924 3.067703 4.270522 4.687964 6.036506 35 H 4.858426 5.260355 6.671367 6.278320 6.992192 36 H 1.085505 2.130841 4.485784 3.910163 4.942610 37 H 4.931545 3.482847 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156307 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199314 7.343155 43 H 3.081660 4.108574 6.086778 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923003 13.244605 13.629705 12.757674 11.381154 33 H 11.050501 12.173462 12.159535 11.018943 9.769877 34 H 6.968408 8.247936 8.695388 7.980258 6.649377 35 H 8.122259 8.979037 8.848420 7.833091 6.839029 36 H 6.261117 7.325515 7.309318 6.224357 4.934106 37 H 2.912921 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601372 9.716042 9.741267 8.657731 7.390705 43 H 8.486342 9.700919 9.954383 9.052008 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450363 4.167248 0.000000 34 H 10.092849 5.545543 6.112540 0.000000 35 H 9.976227 7.940904 7.014248 4.185935 0.000000 36 H 8.628586 6.877396 4.862719 3.975741 5.102261 37 H 6.624867 9.745704 9.765944 4.961056 7.463619 38 H 4.587226 11.773288 11.260083 6.861055 8.498161 39 H 2.673160 14.057185 13.151617 9.032917 9.902224 40 H 2.673733 13.235331 11.204417 8.595532 7.992982 41 H 4.601417 10.754050 8.888950 6.245458 6.144806 42 H 11.049359 5.193823 2.567973 4.796049 6.230221 43 H 11.315227 4.804199 3.524018 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610018 2.252480 0.000000 39 H 8.324507 4.699808 2.461203 0.000000 40 H 6.547597 6.332083 4.958371 4.300149 0.000000 41 H 4.131952 4.784580 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828688 10.682527 8.926438 43 H 3.233017 6.967309 8.513368 10.567600 9.494028 41 42 43 41 H 0.000000 42 H 6.576256 0.000000 43 H 7.116804 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968266030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000011 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2588 1364. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000000229 -0.000000684 2 9 -0.000000461 0.000000174 0.000000400 3 9 -0.000000901 0.000001419 0.000000549 4 8 0.000000342 0.000000914 -0.000000766 5 1 0.000000270 0.000001239 -0.000000788 6 7 -0.000000502 0.000002774 -0.000000407 7 7 0.000000048 0.000002072 -0.000000703 8 7 -0.000000262 0.000001964 -0.000000472 9 7 0.000000156 -0.000000544 -0.000000053 10 7 0.000000346 -0.000003440 0.000000809 11 6 -0.000000257 0.000002430 -0.000000617 12 6 -0.000000493 0.000002332 -0.000000106 13 6 -0.000000138 0.000001488 -0.000000428 14 6 -0.000000041 0.000000947 -0.000000327 15 6 -0.000000314 0.000000819 0.000000070 16 6 -0.000000132 0.000000493 0.000000118 17 6 -0.000000395 0.000000251 0.000000504 18 6 -0.000000867 0.000000469 0.000000874 19 6 -0.000000741 0.000000789 0.000000899 20 6 -0.000000636 0.000000846 0.000000508 21 6 -0.000000079 0.000000426 -0.000000089 22 6 0.000000243 -0.000000127 -0.000000242 23 6 0.000000709 -0.000000945 -0.000000572 24 6 0.000000409 -0.000001019 -0.000000129 25 6 0.000000419 -0.000001524 0.000000026 26 6 0.000000709 -0.000002002 -0.000000209 27 6 0.000000659 -0.000002571 0.000000000 28 6 0.000000396 -0.000002549 0.000000378 29 6 0.000000145 -0.000002008 0.000000590 30 6 0.000000117 -0.000001596 0.000000432 31 6 0.000000321 -0.000002968 0.000000805 32 1 -0.000000113 0.000002647 -0.000000856 33 1 -0.000000719 0.000002426 0.000000043 34 1 0.000000074 0.000000438 -0.000000249 35 1 -0.000000978 0.000000122 0.000001198 36 1 -0.000000234 0.000000430 0.000000115 37 1 0.000000931 -0.000001239 -0.000000755 38 1 0.000000936 -0.000001989 -0.000000505 39 1 0.000000894 -0.000002860 -0.000000126 40 1 -0.000000138 -0.000002063 0.000000985 41 1 -0.000000100 -0.000001198 0.000000604 42 1 -0.000000351 0.000001459 -0.000000107 43 1 0.000000118 0.000001502 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003440 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000032 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= 3.77D-11 DEPred=-7.91D-12 R=-4.77D+00 Trust test=-4.77D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.70435340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 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0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 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0.00000 0.00000 -0.19847 D60 -2.55351 -0.00000 0.00000 0.00000 0.00000 -2.55351 D61 2.32444 -0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 0.00000 0.00000 -2.82713 D68 0.52388 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 -0.00000 0.00000 0.00000 0.00000 2.63959 D73 2.73175 0.00000 0.00000 -0.00001 -0.00001 2.73174 D74 -0.25465 0.00000 0.00000 -0.00000 -0.00000 -0.25466 D75 -0.13189 -0.00000 0.00000 0.00000 0.00000 -0.13189 D76 2.99684 0.00000 0.00000 0.00000 0.00000 2.99684 D77 1.18584 -0.00000 0.00000 -0.00000 -0.00000 1.18584 D78 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.100842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602500 5.320577 7.275792 2 9 0 -1.119162 7.952019 3.828820 3 9 0 3.884839 9.618822 3.853053 4 8 0 3.103399 5.632187 4.900496 5 1 0 3.261717 5.388481 3.966745 6 7 0 5.284405 7.423981 0.958190 7 7 0 4.383084 6.024221 2.473707 8 7 0 4.961327 7.076822 3.091391 9 7 0 2.044160 7.546160 8.476810 10 7 0 -0.357441 9.391271 15.466277 11 6 0 4.599625 6.279321 1.195775 12 6 0 5.489954 7.900231 2.173456 13 6 0 4.931846 7.178748 4.542059 14 6 0 3.527092 6.935598 5.058855 15 6 0 2.413293 8.014035 4.917155 16 6 0 1.054575 7.524839 4.576902 17 6 0 0.110741 8.382434 4.145542 18 6 0 0.345724 9.813690 4.261809 19 6 0 1.634869 10.188155 4.203249 20 6 0 2.660058 9.353687 4.354598 21 6 0 3.056714 7.588227 6.290873 22 6 0 2.273426 6.928337 7.355951 23 6 0 0.972443 5.537700 8.855439 24 6 0 1.307100 6.770670 9.344716 25 6 0 0.949173 7.317501 10.667128 26 6 0 0.335708 6.520337 11.642462 27 6 0 -0.004036 7.049160 12.877395 28 6 0 0.273120 8.393234 13.154180 29 6 0 0.890786 9.198527 12.191449 30 6 0 1.224917 8.659415 10.958123 31 6 0 -0.076169 8.946302 14.435022 32 1 0 4.250956 5.616880 0.416930 33 1 0 5.997909 8.817138 2.434964 34 1 0 0.823177 6.473119 4.691303 35 1 0 -0.477191 10.450421 4.581013 36 1 0 3.682827 8.380616 6.688897 37 1 0 0.394918 4.755513 9.325789 38 1 0 0.127358 5.474669 11.443536 39 1 0 -0.477920 6.429130 13.629894 40 1 0 1.103699 10.238267 12.413243 41 1 0 1.703098 9.273191 10.204135 42 1 0 5.311346 8.158875 4.820296 43 1 0 5.575032 6.403495 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119917 0.000000 3 F 5.949716 5.274357 0.000000 4 O 2.826982 4.935598 4.195359 0.000000 5 H 3.702350 5.077682 4.277498 0.977930 0.000000 6 N 7.608733 7.037401 3.893114 4.848617 4.157636 7 N 5.593459 5.985604 3.882267 2.771388 1.972510 8 N 5.645824 6.187255 2.863690 2.968455 2.550572 9 N 2.567241 5.636943 5.391025 4.192290 5.145746 10 N 9.353928 11.750832 12.365908 11.736432 12.702750 11 C 6.846061 6.514244 4.327160 4.047522 3.203416 12 C 6.913809 6.813467 2.889809 4.275093 3.806550 13 C 4.691550 6.141772 2.743158 2.421476 2.515030 14 C 3.350695 4.912614 2.963382 1.379664 1.912250 15 C 3.670868 3.696830 2.423448 2.479864 2.918328 16 C 3.527464 2.338213 3.594317 2.807939 3.131739 17 C 4.625881 1.340982 3.982213 4.133982 4.350215 18 C 5.554426 2.408150 3.567967 5.049520 5.307782 19 C 5.756291 3.567238 2.347157 4.837311 5.073406 20 C 5.090951 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861274 3.279036 2.400295 3.206630 22 C 1.743978 4.999823 4.701665 2.897950 3.851569 23 C 1.714468 5.955724 7.082477 4.493493 5.400219 24 C 2.543713 6.140638 6.701871 4.926857 5.886725 25 C 3.989449 7.172383 7.768258 6.382399 7.346027 26 C 4.702340 8.075851 9.103397 7.341869 8.292120 27 C 6.078397 9.161624 10.157030 8.677262 9.634452 28 C 6.764904 9.439039 10.052738 9.151893 10.117766 29 C 6.301486 8.690641 8.869603 8.412635 9.369286 30 C 4.984974 7.538041 7.647069 7.027634 7.982914 31 C 8.198682 10.703641 11.319008 10.583014 11.549215 32 H 7.358403 6.777318 5.287392 4.628119 3.692147 33 H 7.414794 7.303696 2.668096 4.959934 4.646374 34 H 2.935179 2.589152 4.468991 2.439332 2.765483 35 H 6.156480 2.686993 4.499865 6.011495 6.322973 36 H 3.746471 5.605607 3.100964 3.329861 4.066978 37 H 2.445412 6.536570 8.110620 5.261905 6.110526 38 H 4.423785 8.104009 9.429109 7.189784 8.107652 39 H 6.777289 9.939388 11.171142 9.469073 10.413658 40 H 7.129227 9.157530 9.021935 9.036378 9.976010 41 H 4.920211 7.096146 6.724262 6.583794 7.511678 42 H 5.276451 6.509781 2.258745 3.356428 3.550298 43 H 4.720334 6.964692 3.799638 2.590055 2.717233 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188025 6.619978 6.142709 0.000000 10 N 15.690291 14.234342 13.666886 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192436 14.598436 13 C 3.609509 2.431492 1.454543 4.894485 12.337356 14 C 4.487997 2.871641 2.438829 3.775485 11.376922 15 C 4.925937 3.716165 3.271737 3.609197 10.993530 16 C 5.567469 4.213580 4.203591 4.023557 11.138036 17 C 6.151800 5.158402 5.132644 4.816361 11.375235 18 C 6.404309 5.818733 5.492187 5.078642 11.234455 19 C 5.611612 5.280375 4.688491 5.040930 11.465605 20 C 4.706012 4.194272 3.475003 4.543029 11.514170 21 C 5.781616 4.333143 3.758426 2.409430 9.954670 22 C 7.088229 5.394848 5.043147 1.300228 8.874959 23 C 9.193346 7.252288 7.176653 2.307780 7.766710 24 C 9.304815 7.565027 7.249219 1.377644 6.863801 25 C 10.633393 8.977554 8.575961 2.459426 5.388839 26 C 11.809312 10.034613 9.737908 3.740652 4.831591 27 C 13.045135 11.337285 10.973671 4.879269 3.508945 28 C 13.220990 11.686596 11.179085 5.072663 2.596050 29 C 12.191760 10.803096 10.192252 4.226007 3.509945 30 C 10.862982 9.428869 8.851600 2.840319 4.833521 31 C 14.583491 13.095669 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331535 14.509831 34 H 5.894305 4.218078 4.477551 4.119742 11.225396 35 H 7.448501 6.903207 6.570968 5.474411 10.937326 36 H 6.026707 4.879630 4.034413 2.564796 9.715327 37 H 10.052090 8.029079 8.068970 3.350892 7.730582 38 H 11.846410 9.943392 9.782253 4.094712 5.635357 39 H 13.955866 12.175952 11.877077 5.844905 3.487277 40 H 12.514661 11.283037 10.572273 4.860804 3.489032 41 H 10.086270 8.803275 8.125960 2.466296 5.652424 42 H 3.931495 3.305283 2.069411 4.941662 12.123979 43 H 4.147417 2.789982 2.085687 5.107585 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620618 1.516421 0.000000 15 C 4.651662 4.123916 2.679835 1.556809 0.000000 16 C 5.054772 5.058662 3.892843 2.587049 1.483644 17 C 5.768387 5.749572 4.984891 3.820854 2.456185 18 C 6.323607 5.872448 5.296601 4.363461 2.818346 19 C 5.754448 4.921010 4.476761 3.858977 2.417106 20 C 4.815788 3.857230 3.150639 2.663621 1.473781 21 C 5.482138 4.792821 2.596564 1.471410 1.575565 22 C 6.616660 6.176478 3.879161 2.616941 2.673205 23 C 8.507462 8.404663 6.080720 4.784810 4.870150 24 C 8.802692 8.378493 6.030823 4.829511 4.730001 25 C 10.203438 9.648873 7.307353 6.184194 5.974194 26 C 11.285936 10.868875 8.483733 7.328115 7.195641 27 C 12.579610 12.061615 9.688010 8.579704 8.374955 28 C 12.891498 12.166951 9.866475 8.845752 8.518961 29 C 11.965873 11.099465 8.883853 7.933780 7.525716 30 C 10.599855 9.794758 7.556426 6.562996 6.190479 31 C 14.291728 13.506369 11.228320 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065702 4.433478 34 H 5.149547 5.491358 4.171492 2.767695 2.225736 35 H 7.391345 6.921461 6.321633 5.349448 3.795242 36 H 5.952340 4.887299 2.759248 2.183888 2.210241 37 H 9.278937 9.327621 7.024233 5.724510 5.841905 38 H 11.210051 10.980673 8.580056 7.379475 7.366649 39 H 13.431725 13.001140 10.602652 9.474141 9.315731 40 H 12.398643 11.382394 9.272050 8.418283 7.928024 41 H 9.924902 8.984270 6.846212 5.938452 5.481059 42 H 4.144444 2.665438 1.087237 2.176437 2.903287 43 H 3.897866 3.170898 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729874 4.052068 3.624837 2.650159 22 C 3.092656 4.135012 4.649194 4.579705 3.878134 23 C 4.718193 5.569396 6.307004 6.611234 6.137375 24 C 4.833693 5.573191 6.001679 6.182339 5.779597 25 C 6.094666 6.660941 6.900958 7.105812 6.849906 26 C 7.172722 7.727990 8.082099 8.395392 8.157416 27 C 8.381235 8.833801 9.055014 9.369104 9.222055 28 C 8.656470 9.010107 9.005400 9.230128 9.168019 29 C 7.798038 8.124722 7.972121 8.083586 8.035586 30 C 6.483537 6.908644 6.851711 6.937825 6.793245 31 C 10.024054 10.306613 10.218836 10.447919 10.453126 32 H 5.582340 6.220307 6.902691 6.486654 5.656846 33 H 5.540261 6.146039 6.023095 4.903330 3.887689 34 H 1.082934 2.109717 3.401741 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385026 4.368147 3.693207 2.727980 37 H 5.536807 6.330108 7.157616 7.569114 7.140504 38 H 7.225897 7.855958 8.393568 8.769908 8.468435 39 H 9.246934 9.701281 9.994731 10.366088 10.219151 40 H 8.292970 8.531410 8.197602 8.227311 8.255089 41 H 5.928159 6.327369 6.119301 6.070622 5.927844 42 H 4.310608 5.248958 5.263812 4.244433 2.945128 43 H 4.673817 5.869448 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721800 3.022997 2.507172 1.401102 27 C 7.282929 5.973925 4.406149 3.778420 2.421960 28 C 7.449927 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517926 4.953513 3.764532 2.421822 30 C 5.127001 4.131785 3.772284 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705964 4.230997 32 H 6.309962 7.333522 9.053361 9.471160 10.902314 33 H 5.002887 6.454103 8.788203 8.598627 9.772777 34 H 2.964924 3.067701 4.270517 4.687959 6.036500 35 H 4.858422 5.260347 6.671355 6.278306 6.992174 36 H 1.085505 2.130841 4.485784 3.910164 4.942611 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292709 4.840156 2.723304 2.734311 2.161994 39 H 8.227902 6.868877 5.068888 4.654642 3.406432 40 H 6.951287 6.156306 5.896654 4.634810 3.406416 41 H 4.470459 3.733065 4.038160 2.675450 2.146507 42 H 2.751655 4.143999 6.479122 6.199313 7.343155 43 H 3.081658 4.108572 6.086778 6.124489 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757674 11.381154 33 H 11.050513 12.173473 12.159543 11.018946 9.769880 34 H 6.968391 8.247921 8.695383 7.980264 6.649384 35 H 8.122218 8.978998 8.848399 7.833093 6.839035 36 H 6.261122 7.325520 7.309319 6.224352 4.934100 37 H 2.912917 4.246632 5.282464 5.310204 4.312060 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601380 9.716049 9.741266 8.657721 7.390694 43 H 8.486354 9.700929 9.954382 9.051996 7.739461 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092844 5.545546 6.112556 0.000000 35 H 9.976206 7.940912 7.014276 4.185935 0.000000 36 H 8.628586 6.877396 4.862726 3.975741 5.102256 37 H 6.624870 9.745704 9.765949 4.961051 7.463608 38 H 4.587226 11.773288 11.260099 6.861028 8.498106 39 H 2.673161 14.057184 13.151631 9.032895 9.902173 40 H 2.673733 13.235330 11.204416 8.595544 7.993000 41 H 4.601418 10.754049 8.888948 6.245477 6.144838 42 H 11.049358 5.193822 2.567973 4.796047 6.230217 43 H 11.315227 4.804202 3.524010 4.760388 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610028 2.252471 0.000000 39 H 8.324515 4.699805 2.461203 0.000000 40 H 6.547588 6.332088 4.958370 4.300149 0.000000 41 H 4.131939 4.784584 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828703 10.682539 8.926422 43 H 3.233013 6.967309 8.513393 10.567618 9.494007 41 42 43 41 H 0.000000 42 H 6.576236 0.000000 43 H 7.116778 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968979046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000030 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2460 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1222 349. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000581 -0.000000272 -0.000000689 2 9 -0.000000356 0.000000187 0.000000403 3 9 -0.000000730 0.000001400 0.000000558 4 8 0.000000189 0.000000785 -0.000000620 5 1 0.000000312 0.000001257 -0.000000904 6 7 -0.000000649 0.000002704 -0.000000257 7 7 0.000000055 0.000001889 -0.000000698 8 7 -0.000000243 0.000001973 -0.000000434 9 7 0.000000173 -0.000000511 0.000000061 10 7 0.000000341 -0.000003423 0.000000873 11 6 -0.000000153 0.000002548 -0.000000778 12 6 -0.000000500 0.000002450 -0.000000263 13 6 -0.000000076 0.000001422 -0.000000360 14 6 0.000000130 0.000001150 -0.000000421 15 6 -0.000000376 0.000000572 0.000000104 16 6 -0.000000144 0.000000412 0.000000141 17 6 -0.000000548 0.000000581 0.000000388 18 6 -0.000000764 0.000000343 0.000000901 19 6 -0.000000938 0.000000570 0.000000916 20 6 -0.000000711 0.000001208 0.000000479 21 6 -0.000000052 0.000000406 0.000000023 22 6 0.000000172 -0.000000113 -0.000000252 23 6 0.000000650 -0.000000969 -0.000000502 24 6 0.000000465 -0.000001040 -0.000000290 25 6 0.000000411 -0.000001569 0.000000003 26 6 0.000000685 -0.000002060 -0.000000026 27 6 0.000000796 -0.000002356 0.000000067 28 6 0.000000342 -0.000002427 0.000000593 29 6 -0.000000066 -0.000002159 0.000000760 30 6 0.000000084 -0.000001378 0.000000508 31 6 0.000000476 -0.000003196 0.000000208 32 1 -0.000000099 0.000002667 -0.000000819 33 1 -0.000000751 0.000002421 0.000000019 34 1 0.000000071 0.000000363 -0.000000227 35 1 -0.000000929 0.000000122 0.000001179 36 1 -0.000000203 0.000000466 0.000000080 37 1 0.000000947 -0.000001238 -0.000000781 38 1 0.000001010 -0.000002021 -0.000000483 39 1 0.000000996 -0.000002900 -0.000000158 40 1 -0.000000200 -0.000002072 0.000000898 41 1 -0.000000180 -0.000001174 0.000000582 42 1 -0.000000304 0.000001487 -0.000000113 43 1 0.000000085 0.000001498 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003423 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000089 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= -2.86D-11 DEPred=-8.10D-12 R= 3.54D+00 Trust test= 3.54D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.88434184D-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: 0.20110 0.79890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 0.00000 2.45707 R14 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 -0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 0.00000 2.51430 R32 2.79231 0.00000 -0.00000 0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 -0.00000 0.00000 0.00000 2.58527 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 -0.00000 0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64559 -0.00000 -0.00000 0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 -0.00000 0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 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D91 0.00731 -0.00000 0.00000 -0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 -0.00000 0.00000 -3.12487 D93 3.13499 -0.00000 -0.00000 0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14033 -0.00000 0.00000 -0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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 0.000016 0.000004 NO Predicted change in Energy=-4.122246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320579 7.275790 2 9 0 -1.119154 7.952032 3.828804 3 9 0 3.884854 9.618822 3.853069 4 8 0 3.103393 5.632187 4.900496 5 1 0 3.261712 5.388480 3.966746 6 7 0 5.284395 7.423982 0.958192 7 7 0 4.383086 6.024214 2.473708 8 7 0 4.961326 7.076817 3.091393 9 7 0 2.044158 7.546159 8.476811 10 7 0 -0.357438 9.391268 15.466280 11 6 0 4.599622 6.279318 1.195776 12 6 0 5.489946 7.900231 2.173458 13 6 0 4.931847 7.178740 4.542061 14 6 0 3.527091 6.935596 5.058856 15 6 0 2.413295 8.014038 4.917157 16 6 0 1.054578 7.524845 4.576898 17 6 0 0.110749 8.382443 4.145532 18 6 0 0.345735 9.813698 4.261798 19 6 0 1.634881 10.188161 4.203246 20 6 0 2.660067 9.353689 4.354603 21 6 0 3.056713 7.588225 6.290874 22 6 0 2.273423 6.928337 7.355951 23 6 0 0.972435 5.537702 8.855438 24 6 0 1.307096 6.770670 9.344716 25 6 0 0.949171 7.317501 10.667129 26 6 0 0.335732 6.520329 11.642473 27 6 0 -0.004011 7.049151 12.877406 28 6 0 0.273121 8.393232 13.154182 29 6 0 0.890761 9.198533 12.191442 30 6 0 1.224892 8.659421 10.958114 31 6 0 -0.076167 8.946299 14.435024 32 1 0 4.250953 5.616877 0.416931 33 1 0 5.997897 8.817140 2.434967 34 1 0 0.823176 6.473127 4.691300 35 1 0 -0.477180 10.450432 4.580996 36 1 0 3.682828 8.380612 6.688899 37 1 0 0.394906 4.755517 9.325786 38 1 0 0.127403 5.474655 11.443554 39 1 0 -0.477874 6.429115 13.629913 40 1 0 1.103656 10.238278 12.413228 41 1 0 1.703054 9.273204 10.204120 42 1 0 5.311352 8.158864 4.820300 43 1 0 5.575028 6.403482 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826982 4.935595 4.195359 0.000000 5 H 3.702351 5.077678 4.277502 0.977930 0.000000 6 N 7.608730 7.037378 3.893116 4.848614 4.157633 7 N 5.593461 5.985601 3.882278 2.771389 1.972510 8 N 5.645824 6.187246 2.863693 2.968455 2.550571 9 N 2.567241 5.636953 5.391018 4.192290 5.145746 10 N 9.353927 11.750849 12.365900 11.736432 12.702750 11 C 6.846060 6.514231 4.327168 4.047521 3.203415 12 C 6.913805 6.813446 2.889805 4.275090 3.806547 13 C 4.691550 6.141769 2.743156 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918330 16 C 3.527466 2.338214 3.594319 2.807937 3.131739 17 C 4.625887 1.340982 3.982215 4.133980 4.350213 18 C 5.554431 2.408150 3.567968 5.049519 5.307780 19 C 5.756295 3.567238 2.347157 4.837311 5.073406 20 C 5.090951 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743978 4.999829 4.701659 2.897950 3.851570 23 C 1.714468 5.955735 7.082472 4.493493 5.400219 24 C 2.543713 6.140651 6.701864 4.926857 5.886726 25 C 3.989449 7.172398 7.768251 6.382399 7.346027 26 C 4.702340 8.075884 9.103392 7.341866 8.292119 27 C 6.078397 9.161656 10.157024 8.677260 9.634451 28 C 6.764903 9.439055 10.052730 9.151893 10.117766 29 C 6.301485 8.690641 8.869593 8.412636 9.369287 30 C 4.984974 7.538038 7.647059 7.027635 7.982915 31 C 8.198681 10.703658 11.318999 10.583013 11.549215 32 H 7.358403 6.777306 5.287404 4.628118 3.692146 33 H 7.414790 7.303671 2.668082 4.959931 4.646371 34 H 2.935181 2.589151 4.468994 2.439330 2.765484 35 H 6.156488 2.686992 4.499865 6.011494 6.322972 36 H 3.746471 5.605610 3.100953 3.329860 4.066978 37 H 2.445412 6.536581 8.110616 5.261905 6.110527 38 H 4.423785 8.104056 9.429104 7.189780 8.107649 39 H 6.777289 9.939429 11.171137 9.469070 10.413656 40 H 7.129226 9.157518 9.021924 9.036380 9.976012 41 H 4.920211 7.096126 6.724251 6.583797 7.511680 42 H 5.276452 6.509781 2.258741 3.356428 3.550297 43 H 4.720334 6.964689 3.799636 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619980 6.142709 0.000000 10 N 15.690287 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487994 2.871643 2.438829 3.775485 11.376922 15 C 4.925929 3.716170 3.271736 3.609198 10.993531 16 C 5.567456 4.213582 4.203586 4.023561 11.138041 17 C 6.151780 5.158402 5.132637 4.816370 11.375248 18 C 6.404288 5.818733 5.492180 5.078652 11.234470 19 C 5.611595 5.280377 4.688487 5.040936 11.465614 20 C 4.706003 4.194277 3.475001 4.543028 11.514170 21 C 5.781612 4.333146 3.758426 2.409430 9.954670 22 C 7.088225 5.394851 5.043146 1.300228 8.874959 23 C 9.193342 7.252290 7.176652 2.307780 7.766709 24 C 9.304811 7.565029 7.249218 1.377644 6.863800 25 C 10.633389 8.977556 8.575960 2.459426 5.388839 26 C 11.809307 10.034613 9.737904 3.740651 4.831591 27 C 13.045129 11.337285 10.973668 4.879268 3.508944 28 C 13.220986 11.686598 11.179085 5.072663 2.596050 29 C 12.191757 10.803100 10.192255 4.226008 3.509945 30 C 10.862980 9.428874 8.851604 2.840320 4.833521 31 C 14.583486 13.095671 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331529 14.509825 34 H 5.894294 4.218080 4.477548 4.119743 11.225399 35 H 7.448480 6.903206 6.570962 5.474424 10.937347 36 H 6.026704 4.879632 4.034413 2.564796 9.715327 37 H 10.052086 8.029081 8.068970 3.350892 7.730580 38 H 11.846403 9.943389 9.782245 4.094709 5.635357 39 H 13.955860 12.175951 11.877071 5.844904 3.487277 40 H 12.514659 11.283043 10.572278 4.860806 3.489032 41 H 10.086268 8.803282 8.125967 2.466299 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123980 43 H 4.147420 2.789977 2.085687 5.107586 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516421 0.000000 15 C 4.651661 4.123908 2.679836 1.556810 0.000000 16 C 5.054766 5.058649 3.892842 2.587049 1.483643 17 C 5.768377 5.749553 4.984889 3.820854 2.456185 18 C 6.323597 5.872429 5.296600 4.363461 2.818346 19 C 5.754442 4.920994 4.476761 3.858977 2.417107 20 C 4.815787 3.857220 3.150639 2.663621 1.473781 21 C 5.482137 4.792816 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673206 23 C 8.507461 8.404660 6.080721 4.784810 4.870151 24 C 8.802691 8.378489 6.030823 4.829510 4.730002 25 C 10.203438 9.648869 7.307354 6.184193 5.974195 26 C 11.285935 10.868869 8.483727 7.328112 7.195646 27 C 12.579609 12.061609 9.688006 8.579702 8.374959 28 C 12.891497 12.166948 9.866475 8.845751 8.518962 29 C 11.965873 11.099464 8.883859 7.933782 7.525713 30 C 10.599856 9.794756 7.556432 6.562998 6.190476 31 C 14.291727 13.506364 11.228320 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065696 4.433465 34 H 5.149543 5.491348 4.171491 2.767695 2.225735 35 H 7.391334 6.921442 6.321634 5.349449 3.795242 36 H 5.952340 4.887295 2.759249 2.183888 2.210241 37 H 9.278937 9.327618 7.024234 5.724510 5.841906 38 H 11.210048 10.980663 8.580045 7.379471 7.366656 39 H 13.431722 13.001132 10.602644 9.474138 9.315737 40 H 12.398644 11.382395 9.272060 8.418286 7.928019 41 H 9.924904 8.984272 6.846225 5.938456 5.481051 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897865 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650159 22 C 3.092659 4.135018 4.649201 4.579709 3.878134 23 C 4.718197 5.569405 6.307013 6.611240 6.137375 24 C 4.833697 5.573201 6.001690 6.182346 5.779598 25 C 6.094671 6.660952 6.900971 7.105820 6.849907 26 C 7.172736 7.728015 8.082125 8.395409 8.157422 27 C 8.381248 8.833825 9.055040 9.369120 9.222060 28 C 8.656475 9.010119 9.005414 9.230136 9.168020 29 C 7.798034 8.124721 7.972122 8.083585 8.035581 30 C 6.483532 6.908640 6.851709 6.937823 6.793240 31 C 10.024059 10.306625 10.218851 10.447928 10.453126 32 H 5.582337 6.220298 6.902683 6.486651 5.656848 33 H 5.540244 6.146016 6.023070 4.903307 3.887672 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385028 4.368151 3.693209 2.727978 37 H 5.536811 6.330116 7.157624 7.569120 7.140505 38 H 7.225918 7.855994 8.393603 8.769931 8.468443 39 H 9.246951 9.701312 9.994764 10.366109 10.219158 40 H 8.292960 8.531400 8.197593 8.227304 8.255081 41 H 5.928145 6.327351 6.119284 6.070608 5.927833 42 H 4.310610 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333522 9.053361 9.471160 10.902314 33 H 5.002881 6.454097 8.788198 8.598621 9.772771 34 H 2.964924 3.067702 4.270520 4.687962 6.036503 35 H 4.858427 5.260356 6.671368 6.278321 6.992192 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292705 4.840154 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406415 41 H 4.470463 3.733067 4.038158 2.675450 2.146507 42 H 2.751657 4.144000 6.479123 6.199314 7.343155 43 H 3.081660 4.108574 6.086778 6.124490 7.397217 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757674 11.381154 33 H 11.050504 12.173464 12.159537 11.018943 9.769877 34 H 6.968403 8.247931 8.695385 7.980258 6.649377 35 H 8.122253 8.979032 8.848420 7.833096 6.839035 36 H 6.261118 7.325516 7.309319 6.224356 4.934104 37 H 2.912920 4.246633 5.282463 5.310202 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716044 9.741267 8.657729 7.390703 43 H 8.486345 9.700922 9.954383 9.052006 7.739472 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092846 5.545544 6.112543 0.000000 35 H 9.976226 7.940903 7.014250 4.185935 0.000000 36 H 8.628586 6.877396 4.862720 3.975741 5.102262 37 H 6.624868 9.745703 9.765945 4.961054 7.463620 38 H 4.587226 11.773287 11.260086 6.861047 8.498151 39 H 2.673161 14.057184 13.151620 9.032910 9.902216 40 H 2.673733 13.235330 11.204416 8.595534 7.992991 41 H 4.601418 10.754049 8.888949 6.245462 6.144819 42 H 11.049359 5.193823 2.567973 4.796048 6.230221 43 H 11.315228 4.804200 3.524017 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610021 2.252478 0.000000 39 H 8.324509 4.699807 2.461203 0.000000 40 H 6.547595 6.332084 4.958371 4.300149 0.000000 41 H 4.131949 4.784581 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828692 10.682531 8.926435 43 H 3.233016 6.967309 8.513375 10.567605 9.494024 41 42 43 41 H 0.000000 42 H 6.576252 0.000000 43 H 7.116798 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968680279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2626 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2019 749. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000616 -0.000000244 -0.000000673 2 9 -0.000000387 0.000000183 0.000000425 3 9 -0.000000773 0.000001452 0.000000492 4 8 0.000000307 0.000000905 -0.000000727 5 1 0.000000278 0.000001237 -0.000000819 6 7 -0.000000484 0.000002734 -0.000000348 7 7 -0.000000053 0.000002034 -0.000000724 8 7 -0.000000173 0.000001931 -0.000000465 9 7 0.000000186 -0.000000530 -0.000000045 10 7 0.000000347 -0.000003442 0.000000814 11 6 -0.000000206 0.000002450 -0.000000651 12 6 -0.000000565 0.000002424 -0.000000179 13 6 -0.000000121 0.000001468 -0.000000369 14 6 -0.000000035 0.000000967 -0.000000318 15 6 -0.000000323 0.000000687 0.000000093 16 6 -0.000000200 0.000000499 0.000000080 17 6 -0.000000402 0.000000411 0.000000450 18 6 -0.000000819 0.000000377 0.000000919 19 6 -0.000001000 0.000000827 0.000000875 20 6 -0.000000650 0.000000885 0.000000588 21 6 -0.000000030 0.000000417 -0.000000076 22 6 0.000000197 -0.000000108 -0.000000236 23 6 0.000000686 -0.000000977 -0.000000575 24 6 0.000000427 -0.000001014 -0.000000185 25 6 0.000000413 -0.000001536 0.000000040 26 6 0.000000705 -0.000002022 -0.000000162 27 6 0.000000701 -0.000002504 0.000000020 28 6 0.000000379 -0.000002511 0.000000447 29 6 0.000000077 -0.000002051 0.000000651 30 6 0.000000111 -0.000001539 0.000000436 31 6 0.000000360 -0.000003025 0.000000653 32 1 -0.000000108 0.000002653 -0.000000845 33 1 -0.000000726 0.000002424 0.000000035 34 1 0.000000075 0.000000404 -0.000000242 35 1 -0.000000911 0.000000089 0.000001166 36 1 -0.000000228 0.000000444 0.000000113 37 1 0.000000938 -0.000001236 -0.000000760 38 1 0.000000958 -0.000001996 -0.000000502 39 1 0.000000921 -0.000002866 -0.000000132 40 1 -0.000000156 -0.000002067 0.000000964 41 1 -0.000000118 -0.000001193 0.000000589 42 1 -0.000000330 0.000001465 -0.000000111 43 1 0.000000117 0.000001492 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000013 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= 1.09D-11 DEPred=-4.12D-11 R=-2.65D-01 Trust test=-2.65D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.30952552D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 0.00000 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2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A16 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 -0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 -0.00000 0.00000 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.383401D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602489 5.320579 7.275790 2 9 0 -1.119150 7.952036 3.828796 3 9 0 3.884860 9.618823 3.853078 4 8 0 3.103390 5.632187 4.900495 5 1 0 3.261710 5.388480 3.966745 6 7 0 5.284391 7.423984 0.958193 7 7 0 4.383085 6.024213 2.473708 8 7 0 4.961325 7.076815 3.091394 9 7 0 2.044157 7.546159 8.476811 10 7 0 -0.357437 9.391267 15.466281 11 6 0 4.599619 6.279320 1.195776 12 6 0 5.489943 7.900231 2.173459 13 6 0 4.931847 7.178736 4.542062 14 6 0 3.527090 6.935595 5.058857 15 6 0 2.413296 8.014038 4.917158 16 6 0 1.054579 7.524848 4.576897 17 6 0 0.110752 8.382446 4.145527 18 6 0 0.345740 9.813700 4.261793 19 6 0 1.634886 10.188163 4.203244 20 6 0 2.660071 9.353690 4.354605 21 6 0 3.056713 7.588224 6.290875 22 6 0 2.273421 6.928336 7.355951 23 6 0 0.972433 5.537702 8.855438 24 6 0 1.307095 6.770670 9.344716 25 6 0 0.949170 7.317500 10.667130 26 6 0 0.335741 6.520326 11.642478 27 6 0 -0.004002 7.049148 12.877410 28 6 0 0.273121 8.393232 13.154182 29 6 0 0.890753 9.198535 12.191439 30 6 0 1.224883 8.659424 10.958112 31 6 0 -0.076166 8.946298 14.435025 32 1 0 4.250951 5.616879 0.416931 33 1 0 5.997894 8.817140 2.434969 34 1 0 0.823175 6.473129 4.691299 35 1 0 -0.477176 10.450436 4.580987 36 1 0 3.682829 8.380609 6.688901 37 1 0 0.394903 4.755518 9.325786 38 1 0 0.127420 5.474650 11.443561 39 1 0 -0.477858 6.429110 13.629920 40 1 0 1.103640 10.238282 12.413223 41 1 0 1.703038 9.273208 10.204114 42 1 0 5.311355 8.158859 4.820302 43 1 0 5.575025 6.403476 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949713 5.274361 0.000000 4 O 2.826983 4.935593 4.195360 0.000000 5 H 3.702351 5.077675 4.277504 0.977930 0.000000 6 N 7.608729 7.037368 3.893118 4.848614 4.157633 7 N 5.593462 5.985596 3.882282 2.771390 1.972511 8 N 5.645824 6.187241 2.863694 2.968455 2.550571 9 N 2.567241 5.636958 5.391014 4.192290 5.145746 10 N 9.353927 11.750857 12.365894 11.736432 12.702749 11 C 6.846061 6.514223 4.327172 4.047521 3.203415 12 C 6.913805 6.813438 2.889804 4.275089 3.806546 13 C 4.691550 6.141767 2.743156 2.421475 2.515028 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527469 2.338213 3.594320 2.807936 3.131738 17 C 4.625890 1.340982 3.982216 4.133979 4.350210 18 C 5.554435 2.408149 3.567968 5.049518 5.307778 19 C 5.756298 3.567239 2.347157 4.837311 5.073405 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861279 3.279027 2.400295 3.206630 22 C 1.743978 4.999833 4.701657 2.897950 3.851570 23 C 1.714468 5.955742 7.082470 4.493493 5.400220 24 C 2.543713 6.140657 6.701861 4.926857 5.886726 25 C 3.989449 7.172405 7.768247 6.382399 7.346027 26 C 4.702340 8.075898 9.103388 7.341866 8.292119 27 C 6.078397 9.161670 10.157020 8.677260 9.634451 28 C 6.764903 9.439063 10.052725 9.151893 10.117766 29 C 6.301485 8.690643 8.869588 8.412637 9.369287 30 C 4.984974 7.538039 7.647054 7.027636 7.982915 31 C 8.198681 10.703666 11.318994 10.583013 11.549215 32 H 7.358404 6.777298 5.287408 4.628119 3.692147 33 H 7.414788 7.303662 2.668079 4.959930 4.646370 34 H 2.935183 2.589151 4.468995 2.439329 2.765483 35 H 6.156493 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605612 3.100948 3.329860 4.066978 37 H 2.445412 6.536588 8.110615 5.261906 6.110527 38 H 4.423786 8.104075 9.429102 7.189779 8.107649 39 H 6.777289 9.939447 11.171133 9.469070 10.413656 40 H 7.129226 9.157516 9.021917 9.036381 9.976012 41 H 4.920210 7.096120 6.724244 6.583798 7.511680 42 H 5.276452 6.509782 2.258740 3.356428 3.550296 43 H 4.720333 6.964686 3.799636 2.590052 2.717226 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188019 6.619981 6.142709 0.000000 10 N 15.690285 14.234344 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192430 14.598430 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487993 2.871644 2.438828 3.775485 11.376922 15 C 4.925927 3.716170 3.271736 3.609198 10.993531 16 C 5.567451 4.213581 4.203584 4.023562 11.138043 17 C 6.151771 5.158398 5.132633 4.816374 11.375254 18 C 6.404279 5.818730 5.492176 5.078656 11.234477 19 C 5.611589 5.280376 4.688485 5.040939 11.465618 20 C 4.706000 4.194278 3.475001 4.543028 11.514170 21 C 5.781611 4.333146 3.758426 2.409430 9.954670 22 C 7.088224 5.394851 5.043146 1.300228 8.874958 23 C 9.193342 7.252291 7.176652 2.307781 7.766709 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633388 8.977557 8.575960 2.459426 5.388839 26 C 11.809305 10.034613 9.737903 3.740650 4.831591 27 C 13.045128 11.337286 10.973667 4.879267 3.508944 28 C 13.220985 11.686599 11.179084 5.072663 2.596050 29 C 12.191756 10.803101 10.192256 4.226009 3.509945 30 C 10.862978 9.428875 8.851604 2.840321 4.833520 31 C 14.583485 13.095671 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129342 7.331527 14.509822 34 H 5.894291 4.218080 4.477546 4.119744 11.225400 35 H 7.448470 6.903203 6.570959 5.474431 10.937358 36 H 6.026703 4.879632 4.034413 2.564796 9.715327 37 H 10.052086 8.029082 8.068971 3.350892 7.730580 38 H 11.846401 9.943388 9.782243 4.094709 5.635357 39 H 13.955858 12.175951 11.877069 5.844903 3.487277 40 H 12.514658 11.283044 10.572280 4.860806 3.489032 41 H 10.086267 8.803283 8.125969 2.466300 5.652423 42 H 3.931495 3.305284 2.069411 4.941663 12.123980 43 H 4.147420 2.789976 2.085687 5.107587 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651660 4.123905 2.679837 1.556810 0.000000 16 C 5.054763 5.058644 3.892841 2.587048 1.483643 17 C 5.768371 5.749546 4.984888 3.820853 2.456185 18 C 6.323591 5.872421 5.296599 4.363462 2.818346 19 C 5.754439 4.920988 4.476762 3.858978 2.417108 20 C 4.815787 3.857216 3.150640 2.663621 1.473781 21 C 5.482137 4.792815 2.596565 1.471410 1.575565 22 C 6.616659 6.176473 3.879162 2.616941 2.673206 23 C 8.507462 8.404659 6.080720 4.784810 4.870152 24 C 8.802691 8.378488 6.030823 4.829510 4.730002 25 C 10.203438 9.648867 7.307354 6.184193 5.974195 26 C 11.285935 10.868866 8.483725 7.328112 7.195647 27 C 12.579608 12.061606 9.688004 8.579702 8.374961 28 C 12.891497 12.166946 9.866475 8.845751 8.518962 29 C 11.965873 11.099462 8.883861 7.933782 7.525712 30 C 10.599856 9.794755 7.556435 6.562998 6.190474 31 C 14.291727 13.506362 11.228320 10.243969 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065695 4.433461 34 H 5.149542 5.491344 4.171491 2.767694 2.225735 35 H 7.391327 6.921434 6.321634 5.349450 3.795243 36 H 5.952339 4.887293 2.759250 2.183887 2.210240 37 H 9.278937 9.327617 7.024234 5.724510 5.841907 38 H 11.210047 10.980660 8.580041 7.379469 7.366659 39 H 13.431722 13.001129 10.602641 9.474137 9.315740 40 H 12.398644 11.382394 9.272063 8.418286 7.928017 41 H 9.924903 8.984272 6.846229 5.938457 5.481048 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052074 3.624842 2.650158 22 C 3.092660 4.135021 4.649204 4.579712 3.878133 23 C 4.718200 5.569410 6.307019 6.611243 6.137376 24 C 4.833700 5.573207 6.001696 6.182349 5.779598 25 C 6.094673 6.660958 6.900977 7.105823 6.849906 26 C 7.172742 7.728026 8.082136 8.395415 8.157423 27 C 8.381254 8.833835 9.055051 9.369126 9.222061 28 C 8.656477 9.010125 9.005421 9.230140 9.168019 29 C 7.798033 8.124722 7.972124 8.083586 8.035579 30 C 6.483531 6.908641 6.851710 6.937822 6.793237 31 C 10.024061 10.306631 10.218858 10.447931 10.453125 32 H 5.582334 6.220292 6.902677 6.486648 5.656848 33 H 5.540239 6.146008 6.023062 4.903299 3.887667 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727977 37 H 5.536814 6.330122 7.157630 7.569123 7.140505 38 H 7.225926 7.856008 8.393618 8.769940 8.468446 39 H 9.246958 9.701325 9.994778 10.366117 10.219161 40 H 8.292957 8.531398 8.197591 8.227301 8.255077 41 H 5.928140 6.327346 6.119279 6.070604 5.927828 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333522 9.053362 9.471160 10.902314 33 H 5.002879 6.454095 8.788197 8.598619 9.772769 34 H 2.964923 3.067702 4.270522 4.687963 6.036505 35 H 4.858431 5.260361 6.671375 6.278329 6.992201 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896652 4.634809 3.406415 41 H 4.470464 3.733067 4.038158 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199313 7.343155 43 H 3.081661 4.108574 6.086777 6.124490 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244605 13.629705 12.757674 11.381154 33 H 11.050500 12.173460 12.159534 11.018941 9.769876 34 H 6.968407 8.247935 8.695386 7.980257 6.649375 35 H 8.122268 8.979047 8.848430 7.833100 6.839038 36 H 6.261117 7.325515 7.309319 6.224357 4.934106 37 H 2.912921 4.246634 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601372 9.716042 9.741267 8.657731 7.390705 43 H 8.486342 9.700920 9.954384 9.052010 7.739477 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092847 5.545542 6.112539 0.000000 35 H 9.976237 7.940895 7.014242 4.185934 0.000000 36 H 8.628586 6.877396 4.862717 3.975740 5.102266 37 H 6.624868 9.745705 9.765944 4.961056 7.463627 38 H 4.587227 11.773288 11.260082 6.861055 8.498170 39 H 2.673161 14.057185 13.151616 9.032916 9.902235 40 H 2.673733 13.235330 11.204415 8.595530 7.992991 41 H 4.601418 10.754049 8.888949 6.245456 6.144815 42 H 11.049359 5.193823 2.567973 4.796049 6.230223 43 H 11.315229 4.804199 3.524020 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610018 2.252480 0.000000 39 H 8.324507 4.699808 2.461203 0.000000 40 H 6.547597 6.332083 4.958371 4.300149 0.000000 41 H 4.131953 4.784580 4.295095 4.957958 2.484111 42 H 2.488560 7.486896 8.828687 10.682527 8.926438 43 H 3.233018 6.967309 8.513369 10.567601 9.494030 41 42 43 41 H 0.000000 42 H 6.576257 0.000000 43 H 7.116806 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968202830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000007 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000623 -0.000000193 -0.000000689 2 9 -0.000000418 0.000000178 0.000000430 3 9 -0.000000827 0.000001446 0.000000479 4 8 0.000000345 0.000000927 -0.000000770 5 1 0.000000269 0.000001238 -0.000000782 6 7 -0.000000479 0.000002775 -0.000000377 7 7 0.000000004 0.000002042 -0.000000709 8 7 -0.000000260 0.000001966 -0.000000464 9 7 0.000000199 -0.000000529 -0.000000101 10 7 0.000000342 -0.000003439 0.000000814 11 6 -0.000000245 0.000002437 -0.000000611 12 6 -0.000000493 0.000002351 -0.000000150 13 6 -0.000000136 0.000001472 -0.000000407 14 6 -0.000000064 0.000000928 -0.000000312 15 6 -0.000000328 0.000000719 0.000000082 16 6 -0.000000197 0.000000530 0.000000058 17 6 -0.000000364 0.000000324 0.000000497 18 6 -0.000000926 0.000000379 0.000000913 19 6 -0.000000880 0.000000924 0.000000880 20 6 -0.000000586 0.000000784 0.000000574 21 6 -0.000000087 0.000000405 -0.000000062 22 6 0.000000240 -0.000000140 -0.000000234 23 6 0.000000708 -0.000000973 -0.000000609 24 6 0.000000403 -0.000001031 -0.000000136 25 6 0.000000423 -0.000001515 0.000000040 26 6 0.000000673 -0.000002011 -0.000000160 27 6 0.000000676 -0.000002431 0.000000032 28 6 0.000000376 -0.000002528 0.000000441 29 6 0.000000089 -0.000002084 0.000000697 30 6 0.000000132 -0.000001551 0.000000453 31 6 0.000000372 -0.000003042 0.000000631 32 1 -0.000000108 0.000002648 -0.000000852 33 1 -0.000000724 0.000002427 0.000000041 34 1 0.000000078 0.000000420 -0.000000245 35 1 -0.000000920 0.000000094 0.000001183 36 1 -0.000000228 0.000000451 0.000000117 37 1 0.000000925 -0.000001239 -0.000000748 38 1 0.000000936 -0.000002001 -0.000000522 39 1 0.000000903 -0.000002853 -0.000000151 40 1 -0.000000135 -0.000002084 0.000000969 41 1 -0.000000091 -0.000001201 0.000000584 42 1 -0.000000340 0.000001482 -0.000000105 43 1 0.000000122 0.000001501 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000037 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 Trust test= 0.00D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.96940980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 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0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.583560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602504 5.320576 7.275792 2 9 0 -1.119167 7.952015 3.828832 3 9 0 3.884831 9.618822 3.853044 4 8 0 3.103403 5.632187 4.900496 5 1 0 3.261719 5.388481 3.966745 6 7 0 5.284410 7.423980 0.958189 7 7 0 4.383086 6.024222 2.473706 8 7 0 4.961328 7.076824 3.091390 9 7 0 2.044162 7.546160 8.476809 10 7 0 -0.357443 9.391274 15.466274 11 6 0 4.599629 6.279320 1.195774 12 6 0 5.489957 7.900232 2.173454 13 6 0 4.931846 7.178752 4.542058 14 6 0 3.527093 6.935599 5.058853 15 6 0 2.413291 8.014034 4.917154 16 6 0 1.054574 7.524835 4.576904 17 6 0 0.110737 8.382430 4.145550 18 6 0 0.345718 9.813686 4.261818 19 6 0 1.634862 10.188153 4.203254 20 6 0 2.660053 9.353686 4.354597 21 6 0 3.056715 7.588227 6.290872 22 6 0 2.273429 6.928337 7.355950 23 6 0 0.972446 5.537699 8.855439 24 6 0 1.307102 6.770669 9.344715 25 6 0 0.949174 7.317501 10.667127 26 6 0 0.335696 6.520341 11.642457 27 6 0 -0.004048 7.049165 12.877389 28 6 0 0.273120 8.393236 13.154178 29 6 0 0.890798 9.198524 12.191453 30 6 0 1.224929 8.659412 10.958126 31 6 0 -0.076170 8.946304 14.435019 32 1 0 4.250962 5.616878 0.416930 33 1 0 5.997912 8.817139 2.434962 34 1 0 0.823178 6.473115 4.691304 35 1 0 -0.477196 10.450415 4.581026 36 1 0 3.682826 8.380617 6.688895 37 1 0 0.394923 4.755511 9.325789 38 1 0 0.127336 5.474676 11.443526 39 1 0 -0.477942 6.429138 13.629884 40 1 0 1.103720 10.238261 12.413249 41 1 0 1.703120 9.273185 10.204142 42 1 0 5.311343 8.158881 4.820293 43 1 0 5.575034 6.403502 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119912 0.000000 3 F 5.949718 5.274355 0.000000 4 O 2.826983 4.935601 4.195359 0.000000 5 H 3.702350 5.077686 4.277497 0.977930 0.000000 6 N 7.608735 7.037415 3.893114 4.848618 4.157637 7 N 5.593459 5.985610 3.882264 2.771387 1.972510 8 N 5.645824 6.187261 2.863689 2.968455 2.550573 9 N 2.567241 5.636937 5.391029 4.192290 5.145746 10 N 9.353928 11.750819 12.365912 11.736433 12.702750 11 C 6.846062 6.514256 4.327157 4.047522 3.203417 12 C 6.913810 6.813477 2.889810 4.275093 3.806551 13 C 4.691550 6.141774 2.743159 2.421476 2.515031 14 C 3.350695 4.912615 2.963383 1.379664 1.912250 15 C 3.670867 3.696830 2.423449 2.479864 2.918328 16 C 3.527461 2.338213 3.594316 2.807940 3.131740 17 C 4.625877 1.340982 3.982211 4.133984 4.350217 18 C 5.554421 2.408150 3.567967 5.049521 5.307784 19 C 5.756288 3.567238 2.347157 4.837312 5.073407 20 C 5.090950 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861272 3.279039 2.400295 3.206630 22 C 1.743978 4.999818 4.701668 2.897950 3.851569 23 C 1.714468 5.955715 7.082478 4.493493 5.400219 24 C 2.543713 6.140629 6.701874 4.926857 5.886725 25 C 3.989450 7.172372 7.768262 6.382400 7.346027 26 C 4.702340 8.075831 9.103400 7.341870 8.292121 27 C 6.078397 9.161605 10.157033 8.677263 9.634453 28 C 6.764904 9.439027 10.052741 9.151894 10.117767 29 C 6.301486 8.690637 8.869608 8.412635 9.369285 30 C 4.984975 7.538039 7.647073 7.027633 7.982913 31 C 8.198682 10.703629 11.319011 10.583014 11.549215 32 H 7.358404 6.777331 5.287389 4.628119 3.692147 33 H 7.414796 7.303706 2.668101 4.959935 4.646376 34 H 2.935178 2.589152 4.468990 2.439333 2.765484 35 H 6.156474 2.686993 4.499865 6.011495 6.322975 36 H 3.746471 5.605604 3.100969 3.329861 4.066979 37 H 2.445412 6.536562 8.110622 5.261905 6.110526 38 H 4.423786 8.103984 9.429111 7.189787 8.107654 39 H 6.777290 9.939364 11.171145 9.469075 10.413659 40 H 7.129228 9.157531 9.021940 9.036377 9.976010 41 H 4.920212 7.096152 6.724268 6.583792 7.511676 42 H 5.276451 6.509781 2.258747 3.356428 3.550298 43 H 4.720335 6.964694 3.799640 2.590056 2.717235 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188027 6.619977 6.142709 0.000000 10 N 15.690293 14.234341 13.666886 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192437 14.598437 13 C 3.609509 2.431492 1.454543 4.894484 12.337355 14 C 4.487998 2.871640 2.438829 3.775485 11.376922 15 C 4.925941 3.716164 3.271738 3.609197 10.993529 16 C 5.567476 4.213582 4.203593 4.023555 11.138032 17 C 6.151812 5.158407 5.132650 4.816356 11.375226 18 C 6.404322 5.818738 5.492192 5.078635 11.234442 19 C 5.611622 5.280378 4.688495 5.040925 11.465597 20 C 4.706017 4.194272 3.475004 4.543028 11.514168 21 C 5.781618 4.333143 3.758427 2.409430 9.954670 22 C 7.088231 5.394848 5.043147 1.300228 8.874959 23 C 9.193348 7.252288 7.176653 2.307780 7.766710 24 C 9.304817 7.565026 7.249219 1.377644 6.863801 25 C 10.633395 8.977554 8.575961 2.459426 5.388839 26 C 11.809315 10.034614 9.737910 3.740653 4.831591 27 C 13.045137 11.337286 10.973673 4.879269 3.508944 28 C 13.220992 11.686596 11.179085 5.072663 2.596050 29 C 12.191761 10.803095 10.192250 4.226007 3.509945 30 C 10.862984 9.428868 8.851598 2.840318 4.833521 31 C 14.583492 13.095668 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331537 14.509833 34 H 5.894309 4.218079 4.477552 4.119742 11.225395 35 H 7.448515 6.903211 6.570973 5.474401 10.937309 36 H 6.026709 4.879629 4.034413 2.564795 9.715327 37 H 10.052091 8.029079 8.068971 3.350892 7.730582 38 H 11.846413 9.943394 9.782257 4.094714 5.635357 39 H 13.955869 12.175954 11.877080 5.844906 3.487276 40 H 12.514662 11.283035 10.572270 4.860803 3.489032 41 H 10.086270 8.803273 8.125956 2.466294 5.652424 42 H 3.931495 3.305283 2.069411 4.941661 12.123978 43 H 4.147416 2.789983 2.085687 5.107583 12.423511 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620619 1.516421 0.000000 15 C 4.651664 4.123919 2.679834 1.556809 0.000000 16 C 5.054777 5.058668 3.892844 2.587050 1.483644 17 C 5.768397 5.749581 4.984893 3.820855 2.456185 18 C 6.323617 5.872458 5.296601 4.363461 2.818346 19 C 5.754455 4.921019 4.476761 3.858976 2.417106 20 C 4.815790 3.857235 3.150638 2.663621 1.473781 21 C 5.482139 4.792822 2.596563 1.471410 1.575565 22 C 6.616661 6.176480 3.879160 2.616941 2.673205 23 C 8.507463 8.404664 6.080720 4.784810 4.870149 24 C 8.802693 8.378495 6.030823 4.829511 4.730001 25 C 10.203439 9.648874 7.307353 6.184194 5.974193 26 C 11.285938 10.868878 8.483736 7.328116 7.195639 27 C 12.579611 12.061618 9.688013 8.579706 8.374953 28 C 12.891499 12.166953 9.866474 8.845752 8.518961 29 C 11.965873 11.099465 8.883850 7.933779 7.525717 30 C 10.599856 9.794757 7.556422 6.562995 6.190481 31 C 14.291729 13.506370 11.228319 10.243970 9.882120 32 H 1.080276 3.135951 4.463153 4.879597 5.419908 33 H 3.151397 1.080335 2.874136 4.065703 4.433482 34 H 5.149550 5.491362 4.171493 2.767695 2.225736 35 H 7.391355 6.921471 6.321633 5.349447 3.795241 36 H 5.952340 4.887300 2.759247 2.183888 2.210242 37 H 9.278938 9.327622 7.024233 5.724510 5.841904 38 H 11.210053 10.980677 8.580062 7.379478 7.366645 39 H 13.431726 13.001143 10.602656 9.474142 9.315728 40 H 12.398643 11.382393 9.272044 8.418281 7.928027 41 H 9.924902 8.984269 6.846205 5.938449 5.481062 42 H 4.144444 2.665438 1.087237 2.176437 2.903285 43 H 3.897866 3.170896 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330511 0.000000 21 C 2.636337 3.729872 4.052064 3.624835 2.650159 22 C 3.092655 4.135008 4.649189 4.579702 3.878133 23 C 4.718190 5.569389 6.306996 6.611229 6.137373 24 C 4.833690 5.573184 6.001670 6.182333 5.779596 25 C 6.094663 6.660932 6.900948 7.105805 6.849905 26 C 7.172714 7.727975 8.082082 8.395381 8.157413 27 C 8.381228 8.833787 9.054997 9.369092 9.222052 28 C 8.656467 9.010098 9.005388 9.230120 9.168017 29 C 7.798039 8.124719 7.972116 8.083583 8.035586 30 C 6.483539 6.908642 6.851708 6.937823 6.793246 31 C 10.024051 10.306603 10.218824 10.447911 10.453124 32 H 5.582345 6.220317 6.902701 6.486662 5.656849 33 H 5.540267 6.146048 6.023106 4.903340 3.887696 34 H 1.082934 2.109716 3.401741 3.833867 3.432953 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385023 4.368143 3.693204 2.727980 37 H 5.536804 6.330101 7.157608 7.569109 7.140502 38 H 7.225886 7.855939 8.393547 8.769895 8.468429 39 H 9.246924 9.701262 9.994711 10.366074 10.219146 40 H 8.292973 8.531412 8.197601 8.227311 8.255091 41 H 5.928166 6.327375 6.119305 6.070625 5.927848 42 H 4.310608 5.248957 5.263811 4.244431 2.945126 43 H 4.673818 5.869449 6.282770 5.516588 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216717 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097851 4.721801 3.022996 2.507172 1.401102 27 C 7.282929 5.973925 4.406149 3.778420 2.421960 28 C 7.449927 6.306077 5.207908 4.267768 2.792790 29 C 6.488536 5.517925 4.953514 3.764532 2.421822 30 C 5.127000 4.131784 3.772285 2.485396 1.400516 31 C 8.830995 7.726967 6.621926 5.705964 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902315 33 H 5.002890 6.454105 8.788205 8.598629 9.772779 34 H 2.964924 3.067701 4.270515 4.687958 6.036499 35 H 4.858417 5.260340 6.671345 6.278294 6.992160 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931545 3.482846 1.080084 2.212079 2.944516 38 H 6.292711 4.840157 2.723303 2.734311 2.161994 39 H 8.227903 6.868878 5.068887 4.654643 3.406432 40 H 6.951286 6.156305 5.896655 4.634810 3.406416 41 H 4.470457 3.733064 4.038161 2.675450 2.146507 42 H 2.751654 4.143998 6.479122 6.199313 7.343154 43 H 3.081656 4.108571 6.086778 6.124489 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757675 11.381155 33 H 11.050517 12.173476 12.159544 11.018946 9.769880 34 H 6.968385 8.247916 8.695382 7.980267 6.649387 35 H 8.122197 8.978976 8.848384 7.833085 6.839030 36 H 6.261124 7.325521 7.309318 6.224350 4.934097 37 H 2.912917 4.246632 5.282465 5.310206 4.312062 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601383 9.716051 9.741266 8.657718 7.390690 43 H 8.486359 9.700933 9.954381 9.051991 7.739455 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450373 4.167248 0.000000 34 H 10.092843 5.545549 6.112561 0.000000 35 H 9.976189 7.940923 7.014286 4.185935 0.000000 36 H 8.628586 6.877396 4.862727 3.975742 5.102251 37 H 6.624870 9.745704 9.765951 4.961050 7.463598 38 H 4.587226 11.773289 11.260104 6.861019 8.498079 39 H 2.673160 14.057185 13.151635 9.032888 9.902146 40 H 2.673733 13.235331 11.204415 8.595549 7.992998 41 H 4.601418 10.754050 8.888946 6.245484 6.144842 42 H 11.049357 5.193822 2.567972 4.796047 6.230214 43 H 11.315226 4.804203 3.524007 4.760390 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610032 2.252468 0.000000 39 H 8.324517 4.699804 2.461203 0.000000 40 H 6.547584 6.332089 4.958370 4.300148 0.000000 41 H 4.131933 4.784586 4.295095 4.957958 2.484111 42 H 2.488556 7.486896 8.828709 10.682543 8.926416 43 H 3.233011 6.967310 8.513401 10.567624 9.493998 41 42 43 41 H 0.000000 42 H 6.576229 0.000000 43 H 7.116767 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969490916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000038 -0.000032 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3151 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2305 1641. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000605 -0.000000276 -0.000000700 2 9 -0.000000387 0.000000181 0.000000381 3 9 -0.000000853 0.000001361 0.000000629 4 8 0.000000152 0.000000743 -0.000000598 5 1 0.000000322 0.000001253 -0.000000933 6 7 -0.000000684 0.000002664 -0.000000274 7 7 0.000000071 0.000001915 -0.000000681 8 7 -0.000000312 0.000001954 -0.000000391 9 7 0.000000121 -0.000000517 0.000000107 10 7 0.000000349 -0.000003429 0.000000849 11 6 -0.000000131 0.000002595 -0.000000807 12 6 -0.000000454 0.000002417 -0.000000275 13 6 -0.000000052 0.000001419 -0.000000383 14 6 0.000000198 0.000001221 -0.000000451 15 6 -0.000000417 0.000000611 0.000000104 16 6 -0.000000067 0.000000374 0.000000181 17 6 -0.000000611 0.000000551 0.000000415 18 6 -0.000000807 0.000000347 0.000000854 19 6 -0.000000722 0.000000477 0.000000936 20 6 -0.000000650 0.000001306 0.000000374 21 6 -0.000000065 0.000000412 0.000000049 22 6 0.000000156 -0.000000125 -0.000000282 23 6 0.000000653 -0.000000915 -0.000000444 24 6 0.000000442 -0.000001044 -0.000000255 25 6 0.000000415 -0.000001583 -0.000000019 26 6 0.000000685 -0.000002034 -0.000000098 27 6 0.000000723 -0.000002610 -0.000000037 28 6 0.000000379 -0.000002458 0.000000474 29 6 0.000000084 -0.000002052 0.000000569 30 6 0.000000116 -0.000001430 0.000000487 31 6 0.000000378 -0.000003047 0.000000557 32 1 -0.000000103 0.000002677 -0.000000812 33 1 -0.000000741 0.000002422 0.000000017 34 1 0.000000063 0.000000365 -0.000000225 35 1 -0.000000977 0.000000165 0.000001206 36 1 -0.000000197 0.000000459 0.000000068 37 1 0.000000961 -0.000001242 -0.000000783 38 1 0.000000975 -0.000001994 -0.000000479 39 1 0.000000942 -0.000002898 -0.000000127 40 1 -0.000000166 -0.000002041 0.000000941 41 1 -0.000000160 -0.000001186 0.000000632 42 1 -0.000000304 0.000001485 -0.000000116 43 1 0.000000070 0.000001507 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003429 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000061 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= 1.36D-12 DEPred=-1.58D-11 R=-8.62D-02 Trust test=-8.62D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.97231225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 0.00000 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2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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-0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00001 -0.00001 3.12853 D100 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.129417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602483 5.320580 7.275790 2 9 0 -1.119143 7.952043 3.828781 3 9 0 3.884873 9.618824 3.853095 4 8 0 3.103386 5.632188 4.900496 5 1 0 3.261710 5.388479 3.966747 6 7 0 5.284375 7.423987 0.958193 7 7 0 4.383091 6.024205 2.473711 8 7 0 4.961324 7.076812 3.091395 9 7 0 2.044157 7.546158 8.476813 10 7 0 -0.357436 9.391264 15.466283 11 6 0 4.599615 6.279316 1.195778 12 6 0 5.489930 7.900234 2.173459 13 6 0 4.931848 7.178731 4.542064 14 6 0 3.527091 6.935594 5.058859 15 6 0 2.413298 8.014041 4.917160 16 6 0 1.054581 7.524853 4.576895 17 6 0 0.110759 8.382452 4.145517 18 6 0 0.345749 9.813706 4.261780 19 6 0 1.634897 10.188166 4.203238 20 6 0 2.660079 9.353692 4.354608 21 6 0 3.056713 7.588223 6.290877 22 6 0 2.273420 6.928336 7.355952 23 6 0 0.972428 5.537703 8.855438 24 6 0 1.307093 6.770670 9.344717 25 6 0 0.949170 7.317500 10.667131 26 6 0 0.335755 6.520320 11.642484 27 6 0 -0.003987 7.049142 12.877418 28 6 0 0.273121 8.393230 13.154184 29 6 0 0.890738 9.198538 12.191435 30 6 0 1.224868 8.659427 10.958108 31 6 0 -0.076166 8.946296 14.435027 32 1 0 4.250949 5.616874 0.416933 33 1 0 5.997874 8.817147 2.434967 34 1 0 0.823174 6.473135 4.691299 35 1 0 -0.477167 10.450444 4.580969 36 1 0 3.682831 8.380607 6.688903 37 1 0 0.394895 4.755521 9.325785 38 1 0 0.127447 5.474641 11.443572 39 1 0 -0.477832 6.429100 13.629932 40 1 0 1.103614 10.238288 12.413215 41 1 0 1.703012 9.273215 10.204106 42 1 0 5.311361 8.158851 4.820305 43 1 0 5.575023 6.403467 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119933 0.000000 3 F 5.949709 5.274365 0.000000 4 O 2.826982 4.935591 4.195359 0.000000 5 H 3.702352 5.077673 4.277507 0.977930 0.000000 6 N 7.608724 7.037340 3.893118 4.848609 4.157628 7 N 5.593463 5.985595 3.882294 2.771391 1.972511 8 N 5.645823 6.187232 2.863697 2.968454 2.550568 9 N 2.567241 5.636968 5.391006 4.192289 5.145746 10 N 9.353926 11.750873 12.365885 11.736431 12.702749 11 C 6.846059 6.514209 4.327182 4.047520 3.203413 12 C 6.913800 6.813415 2.889799 4.275086 3.806542 13 C 4.691551 6.141764 2.743153 2.421475 2.515025 14 C 3.350696 4.912611 2.963376 1.379664 1.912250 15 C 3.670870 3.696830 2.423447 2.479864 2.918332 16 C 3.527470 2.338214 3.594322 2.807935 3.131739 17 C 4.625895 1.340982 3.982218 4.133977 4.350210 18 C 5.554440 2.408149 3.567969 5.049516 5.307778 19 C 5.756302 3.567239 2.347157 4.837310 5.073406 20 C 5.090952 4.064926 1.349790 3.787361 4.029306 21 C 2.868282 4.861282 3.279020 2.400294 3.206630 22 C 1.743978 4.999840 4.701650 2.897950 3.851570 23 C 1.714468 5.955752 7.082465 4.493492 5.400220 24 C 2.543713 6.140669 6.701854 4.926856 5.886726 25 C 3.989449 7.172419 7.768239 6.382398 7.346027 26 C 4.702340 8.075922 9.103381 7.341864 8.292118 27 C 6.078397 9.161694 10.157012 8.677258 9.634450 28 C 6.764902 9.439078 10.052716 9.151892 10.117766 29 C 6.301484 8.690648 8.869578 8.412637 9.369288 30 C 4.984973 7.538043 7.647044 7.027636 7.982916 31 C 8.198680 10.703682 11.318985 10.583012 11.549215 32 H 7.358402 6.777286 5.287421 4.628118 3.692145 33 H 7.414782 7.303633 2.668060 4.959925 4.646365 34 H 2.935182 2.589151 4.468998 2.439328 2.765486 35 H 6.156501 2.686992 4.499865 6.011493 6.322970 36 H 3.746471 5.605615 3.100937 3.329860 4.066978 37 H 2.445412 6.536599 8.110610 5.261905 6.110528 38 H 4.423785 8.104107 9.429096 7.189776 8.107647 39 H 6.777289 9.939477 11.171127 9.469067 10.413655 40 H 7.129226 9.157515 9.021906 9.036382 9.976014 41 H 4.920210 7.096114 6.724233 6.583799 7.511682 42 H 5.276453 6.509782 2.258735 3.356428 3.550295 43 H 4.720334 6.964683 3.799632 2.590051 2.717221 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188014 6.619984 6.142709 0.000000 10 N 15.690280 14.234347 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192426 14.598426 13 C 3.609509 2.431491 1.454543 4.894487 12.337357 14 C 4.487988 2.871648 2.438828 3.775485 11.376921 15 C 4.925918 3.716177 3.271735 3.609198 10.993531 16 C 5.567435 4.213585 4.203580 4.023565 11.138046 17 C 6.151747 5.158400 5.132626 4.816382 11.375265 18 C 6.404254 5.818732 5.492169 5.078667 11.234492 19 C 5.611568 5.280380 4.688479 5.040946 11.465627 20 C 4.705989 4.194285 3.474999 4.543028 11.514170 21 C 5.781606 4.333150 3.758426 2.409430 9.954670 22 C 7.088219 5.394854 5.043146 1.300228 8.874958 23 C 9.193336 7.252293 7.176652 2.307781 7.766708 24 C 9.304804 7.565032 7.249218 1.377644 6.863799 25 C 10.633383 8.977559 8.575960 2.459426 5.388838 26 C 11.809299 10.034614 9.737900 3.740650 4.831591 27 C 13.045122 11.337287 10.973665 4.879267 3.508944 28 C 13.220980 11.686601 11.179084 5.072662 2.596050 29 C 12.191752 10.803106 10.192258 4.226009 3.509944 30 C 10.862974 9.428879 8.851607 2.840322 4.833520 31 C 14.583480 13.095674 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576347 16.185369 33 H 2.151938 3.226384 2.129343 7.331520 14.509816 34 H 5.894278 4.218085 4.477544 4.119744 11.225399 35 H 7.448444 6.903205 6.570952 5.474445 10.937379 36 H 6.026699 4.879636 4.034413 2.564796 9.715327 37 H 10.052081 8.029084 8.068970 3.350892 7.730578 38 H 11.846393 9.943387 9.782238 4.094707 5.635357 39 H 13.955852 12.175951 11.877066 5.844902 3.487277 40 H 12.514655 11.283050 10.572284 4.860807 3.489031 41 H 10.086264 8.803290 8.125974 2.466303 5.652423 42 H 3.931496 3.305285 2.069412 4.941666 12.123982 43 H 4.147424 2.789970 2.085687 5.107589 12.423516 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620608 1.516422 0.000000 15 C 4.651659 4.123895 2.679838 1.556811 0.000000 16 C 5.054758 5.058629 3.892841 2.587048 1.483643 17 C 5.768360 5.749524 4.984886 3.820853 2.456185 18 C 6.323580 5.872398 5.296598 4.363462 2.818346 19 C 5.754432 4.920968 4.476761 3.858978 2.417109 20 C 4.815786 3.857203 3.150639 2.663621 1.473780 21 C 5.482137 4.792810 2.596567 1.471410 1.575565 22 C 6.616658 6.176468 3.879163 2.616941 2.673206 23 C 8.507460 8.404654 6.080721 4.784810 4.870153 24 C 8.802690 8.378483 6.030824 4.829510 4.730003 25 C 10.203436 9.648863 7.307354 6.184193 5.974196 26 C 11.285932 10.868860 8.483722 7.328110 7.195650 27 C 12.579606 12.061601 9.688002 8.579701 8.374963 28 C 12.891496 12.166942 9.866476 8.845751 8.518962 29 C 11.965873 11.099460 8.883866 7.933783 7.525710 30 C 10.599856 9.794753 7.556440 6.563000 6.190472 31 C 14.291726 13.506358 11.228321 10.243969 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874139 4.065688 4.433446 34 H 5.149538 5.491333 4.171490 2.767694 2.225735 35 H 7.391316 6.921410 6.321634 5.349451 3.795243 36 H 5.952339 4.887289 2.759251 2.183887 2.210240 37 H 9.278935 9.327613 7.024235 5.724511 5.841907 38 H 11.210044 10.980652 8.580035 7.379466 7.366663 39 H 13.431719 13.001122 10.602637 9.474135 9.315743 40 H 12.398644 11.382393 9.272070 8.418288 7.928013 41 H 9.924904 8.984271 6.846238 5.938460 5.481043 42 H 4.144446 2.665439 1.087237 2.176439 2.903294 43 H 3.897862 3.170909 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729882 4.052078 3.624845 2.650158 22 C 3.092663 4.135027 4.649212 4.579717 3.878133 23 C 4.718203 5.569418 6.307029 6.611250 6.137377 24 C 4.833703 5.573216 6.001708 6.182357 5.779598 25 C 6.094677 6.660969 6.900991 7.105832 6.849907 26 C 7.172751 7.728045 8.082158 8.395430 8.157427 27 C 8.381262 8.833854 9.055072 9.369141 9.222064 28 C 8.656481 9.010137 9.005436 9.230149 9.168020 29 C 7.798032 8.124726 7.972131 8.083590 8.035577 30 C 6.483528 6.908643 6.851716 6.937826 6.793235 31 C 10.024064 10.306642 10.218873 10.447941 10.453126 32 H 5.582332 6.220284 6.902668 6.486644 5.656851 33 H 5.540218 6.145980 6.023030 4.903269 3.887645 34 H 1.082934 2.109717 3.401739 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385033 4.368158 3.693214 2.727974 37 H 5.536817 6.330130 7.157639 7.569130 7.140506 38 H 7.225940 7.856033 8.393645 8.769957 8.468451 39 H 9.246970 9.701348 9.994804 10.366135 10.219165 40 H 8.292952 8.531396 8.197592 8.227301 8.255073 41 H 5.928132 6.327340 6.119276 6.070601 5.927823 42 H 4.310612 5.248961 5.263819 4.244441 2.945134 43 H 4.673814 5.869442 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306076 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726966 6.621923 5.705962 4.230996 32 H 6.309963 7.333522 9.053360 9.471159 10.902313 33 H 5.002871 6.454088 8.788191 8.598612 9.772762 34 H 2.964923 3.067702 4.270522 4.687964 6.036505 35 H 4.858437 5.260371 6.671389 6.278345 6.992220 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038157 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199315 7.343157 43 H 3.081663 4.108576 6.086778 6.124491 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408201 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723432 32 H 11.923001 13.244604 13.629704 12.757674 11.381154 33 H 11.050492 12.173452 12.159528 11.018937 9.769871 34 H 6.968413 8.247940 8.695386 7.980252 6.649370 35 H 8.122297 8.979077 8.848451 7.833111 6.839047 36 H 6.261115 7.325513 7.309319 6.224360 4.934109 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873879 3.394396 2.148218 1.083455 42 H 8.601370 9.716040 9.741270 8.657737 7.390712 43 H 8.486338 9.700916 9.954386 9.052018 7.739485 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092847 5.545541 6.112523 0.000000 35 H 9.976258 7.940886 7.014210 4.185934 0.000000 36 H 8.628586 6.877397 4.862711 3.975739 5.102273 37 H 6.624866 9.745703 9.765938 4.961056 7.463640 38 H 4.587226 11.773286 11.260072 6.861065 8.498205 39 H 2.673161 14.057184 13.151607 9.032923 9.902269 40 H 2.673733 13.235330 11.204412 8.595522 7.992994 41 H 4.601417 10.754049 8.888946 6.245447 6.144813 42 H 11.049362 5.193824 2.567974 4.796050 6.230227 43 H 11.315231 4.804196 3.524029 4.760384 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610013 2.252484 0.000000 39 H 8.324505 4.699809 2.461203 0.000000 40 H 6.547602 6.332081 4.958371 4.300149 0.000000 41 H 4.131959 4.784578 4.295096 4.957958 2.484110 42 H 2.488562 7.486898 8.828681 10.682524 8.926448 43 H 3.233021 6.967309 8.513359 10.567594 9.494041 41 42 43 41 H 0.000000 42 H 6.576268 0.000000 43 H 7.116820 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968599173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000052 0.000044 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3424 2686. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3263 345. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000000330 -0.000000688 2 9 -0.000000342 0.000000189 0.000000480 3 9 -0.000000736 0.000001513 0.000000366 4 8 0.000000448 0.000001070 -0.000000826 5 1 0.000000240 0.000001185 -0.000000766 6 7 -0.000000282 0.000002755 -0.000000405 7 7 -0.000000249 0.000002147 -0.000000748 8 7 0.000000010 0.000001843 -0.000000421 9 7 0.000000128 -0.000000585 0.000000019 10 7 0.000000340 -0.000003431 0.000000822 11 6 -0.000000209 0.000002409 -0.000000501 12 6 -0.000000743 0.000002443 -0.000000195 13 6 -0.000000171 0.000001547 -0.000000389 14 6 -0.000000250 0.000000685 -0.000000203 15 6 -0.000000122 0.000000883 0.000000095 16 6 -0.000000350 0.000000567 -0.000000002 17 6 -0.000000347 0.000000212 0.000000444 18 6 -0.000000600 0.000000577 0.000000918 19 6 -0.000001164 0.000000869 0.000000900 20 6 -0.000000836 0.000000733 0.000000691 21 6 0.000000061 0.000000471 -0.000000259 22 6 0.000000192 -0.000000121 -0.000000170 23 6 0.000000747 -0.000000880 -0.000000652 24 6 0.000000451 -0.000000956 -0.000000151 25 6 0.000000434 -0.000001497 0.000000037 26 6 0.000000788 -0.000001965 -0.000000309 27 6 0.000000690 -0.000002374 0.000000108 28 6 0.000000371 -0.000002558 0.000000450 29 6 0.000000052 -0.000002054 0.000000729 30 6 0.000000073 -0.000001754 0.000000346 31 6 0.000000344 -0.000003031 0.000000718 32 1 -0.000000119 0.000002610 -0.000000871 33 1 -0.000000698 0.000002443 0.000000077 34 1 0.000000074 0.000000367 -0.000000259 35 1 -0.000000926 0.000000030 0.000001154 36 1 -0.000000233 0.000000448 0.000000191 37 1 0.000000926 -0.000001225 -0.000000756 38 1 0.000000946 -0.000001998 -0.000000519 39 1 0.000000909 -0.000002834 -0.000000124 40 1 -0.000000157 -0.000002090 0.000000990 41 1 -0.000000089 -0.000001204 0.000000547 42 1 -0.000000377 0.000001430 -0.000000102 43 1 0.000000169 0.000001461 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000057 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 DE= -9.09D-12 DEPred=-3.13D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.52711439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 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0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 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-0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.832724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602492 5.320578 7.275791 2 9 0 -1.119155 7.952032 3.828805 3 9 0 3.884851 9.618822 3.853066 4 8 0 3.103391 5.632188 4.900495 5 1 0 3.261710 5.388480 3.966745 6 7 0 5.284401 7.423981 0.958193 7 7 0 4.383083 6.024216 2.473708 8 7 0 4.961326 7.076817 3.091393 9 7 0 2.044157 7.546160 8.476810 10 7 0 -0.357436 9.391267 15.466281 11 6 0 4.599623 6.279319 1.195776 12 6 0 5.489950 7.900229 2.173459 13 6 0 4.931846 7.178740 4.542062 14 6 0 3.527090 6.935596 5.058856 15 6 0 2.413294 8.014038 4.917156 16 6 0 1.054577 7.524845 4.576898 17 6 0 0.110748 8.382443 4.145532 18 6 0 0.345734 9.813698 4.261799 19 6 0 1.634880 10.188161 4.203246 20 6 0 2.660066 9.353689 4.354602 21 6 0 3.056712 7.588225 6.290874 22 6 0 2.273421 6.928337 7.355950 23 6 0 0.972436 5.537702 8.855438 24 6 0 1.307096 6.770670 9.344716 25 6 0 0.949171 7.317501 10.667129 26 6 0 0.335732 6.520329 11.642473 27 6 0 -0.004010 7.049151 12.877406 28 6 0 0.273122 8.393232 13.154182 29 6 0 0.890762 9.198533 12.191442 30 6 0 1.224891 8.659421 10.958114 31 6 0 -0.076166 8.946298 14.435025 32 1 0 4.250955 5.616879 0.416931 33 1 0 5.997904 8.817136 2.434969 34 1 0 0.823175 6.473127 4.691299 35 1 0 -0.477181 10.450432 4.580997 36 1 0 3.682827 8.380612 6.688899 37 1 0 0.394908 4.755516 9.325787 38 1 0 0.127403 5.474655 11.443554 39 1 0 -0.477874 6.429115 13.629913 40 1 0 1.103656 10.238278 12.413229 41 1 0 1.703053 9.273204 10.204120 42 1 0 5.311351 8.158864 4.820300 43 1 0 5.575026 6.403482 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826982 4.935595 4.195360 0.000000 5 H 3.702350 5.077677 4.277502 0.977930 0.000000 6 N 7.608732 7.037385 3.893117 4.848616 4.157635 7 N 5.593460 5.985598 3.882275 2.771389 1.972511 8 N 5.645823 6.187248 2.863693 2.968455 2.550572 9 N 2.567241 5.636952 5.391019 4.192290 5.145746 10 N 9.353927 11.750849 12.365902 11.736431 12.702749 11 C 6.846062 6.514233 4.327167 4.047522 3.203416 12 C 6.913806 6.813452 2.889807 4.275091 3.806549 13 C 4.691549 6.141769 2.743158 2.421475 2.515029 14 C 3.350695 4.912613 2.963381 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479863 2.918329 16 C 3.527468 2.338213 3.594319 2.807937 3.131737 17 C 4.625888 1.340982 3.982214 4.133980 4.350212 18 C 5.554432 2.408150 3.567967 5.049518 5.307780 19 C 5.756296 3.567238 2.347157 4.837311 5.073406 20 C 5.090952 4.064925 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279031 2.400295 3.206630 22 C 1.743978 4.999828 4.701661 2.897950 3.851569 23 C 1.714468 5.955736 7.082474 4.493492 5.400219 24 C 2.543713 6.140650 6.701866 4.926856 5.886725 25 C 3.989449 7.172397 7.768253 6.382399 7.346026 26 C 4.702340 8.075883 9.103393 7.341866 8.292119 27 C 6.078397 9.161656 10.157026 8.677260 9.634451 28 C 6.764903 9.439055 10.052732 9.151893 10.117766 29 C 6.301485 8.690641 8.869596 8.412636 9.369287 30 C 4.984974 7.538038 7.647061 7.027635 7.982915 31 C 8.198681 10.703658 11.319001 10.583013 11.549215 32 H 7.358404 6.777308 5.287401 4.628120 3.692148 33 H 7.414791 7.303679 2.668088 4.959932 4.646373 34 H 2.935183 2.589151 4.468993 2.439330 2.765482 35 H 6.156489 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605610 3.100956 3.329860 4.066978 37 H 2.445412 6.536583 8.110618 5.261905 6.110526 38 H 4.423785 8.104055 9.429106 7.189780 8.107649 39 H 6.777289 9.939429 11.171139 9.469070 10.413656 40 H 7.129227 9.157518 9.021926 9.036380 9.976012 41 H 4.920211 7.096126 6.724253 6.583796 7.511679 42 H 5.276451 6.509782 2.258744 3.356428 3.550297 43 H 4.720332 6.964689 3.799638 2.590053 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619979 6.142709 0.000000 10 N 15.690288 14.234342 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192433 14.598432 13 C 3.609509 2.431492 1.454543 4.894485 12.337355 14 C 4.487995 2.871642 2.438829 3.775485 11.376922 15 C 4.925933 3.716167 3.271737 3.609198 10.993532 16 C 5.567460 4.213579 4.203587 4.023560 11.138042 17 C 6.151786 5.158399 5.132639 4.816369 11.375248 18 C 6.404295 5.818731 5.492182 5.078650 11.234470 19 C 5.611601 5.280375 4.688489 5.040935 11.465614 20 C 4.706007 4.194275 3.475002 4.543028 11.514171 21 C 5.781614 4.333145 3.758426 2.409430 9.954670 22 C 7.088227 5.394849 5.043146 1.300228 8.874959 23 C 9.193344 7.252289 7.176652 2.307780 7.766709 24 C 9.304813 7.565028 7.249218 1.377644 6.863800 25 C 10.633391 8.977555 8.575960 2.459426 5.388839 26 C 11.809308 10.034612 9.737904 3.740651 4.831591 27 C 13.045131 11.337285 10.973668 4.879268 3.508944 28 C 13.220988 11.686597 11.179084 5.072663 2.596050 29 C 12.191759 10.803099 10.192255 4.226008 3.509945 30 C 10.862981 9.428873 8.851603 2.840320 4.833521 31 C 14.583488 13.095670 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331531 14.509826 34 H 5.894298 4.218078 4.477548 4.119744 11.225400 35 H 7.448486 6.903204 6.570963 5.474422 10.937348 36 H 6.026705 4.879631 4.034413 2.564796 9.715327 37 H 10.052088 8.029080 8.068970 3.350892 7.730580 38 H 11.846404 9.943388 9.782245 4.094710 5.635357 39 H 13.955861 12.175950 11.877071 5.844904 3.487276 40 H 12.514661 11.283042 10.572278 4.860806 3.489032 41 H 10.086270 8.803281 8.125967 2.466299 5.652424 42 H 3.931495 3.305284 2.069411 4.941662 12.123979 43 H 4.147419 2.789978 2.085687 5.107586 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620615 1.516421 0.000000 15 C 4.651661 4.123910 2.679836 1.556810 0.000000 16 C 5.054767 5.058653 3.892842 2.587049 1.483643 17 C 5.768379 5.749558 4.984890 3.820853 2.456185 18 C 6.323599 5.872434 5.296600 4.363461 2.818346 19 C 5.754444 4.920999 4.476762 3.858977 2.417107 20 C 4.815788 3.857223 3.150640 2.663621 1.473781 21 C 5.482138 4.792817 2.596565 1.471410 1.575565 22 C 6.616660 6.176475 3.879161 2.616941 2.673206 23 C 8.507462 8.404660 6.080719 4.784810 4.870152 24 C 8.802692 8.378490 6.030822 4.829510 4.730003 25 C 10.203438 9.648869 7.307353 6.184193 5.974196 26 C 11.285936 10.868869 8.483726 7.328112 7.195646 27 C 12.579609 12.061609 9.688005 8.579702 8.374960 28 C 12.891498 12.166948 9.866475 8.845751 8.518963 29 C 11.965874 11.099464 8.883859 7.933782 7.525714 30 C 10.599856 9.794757 7.556432 6.562998 6.190477 31 C 14.291728 13.506365 11.228319 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874137 4.065698 4.433469 34 H 5.149544 5.491351 4.171491 2.767694 2.225735 35 H 7.391336 6.921447 6.321634 5.349449 3.795243 36 H 5.952340 4.887296 2.759249 2.183888 2.210241 37 H 9.278938 9.327619 7.024232 5.724510 5.841907 38 H 11.210049 10.980664 8.580045 7.379470 7.366657 39 H 13.431723 13.001132 10.602643 9.474137 9.315738 40 H 12.398644 11.382395 9.272059 8.418286 7.928020 41 H 9.924904 8.984273 6.846224 5.938456 5.481052 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897865 3.170901 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650159 22 C 3.092659 4.135017 4.649200 4.579709 3.878134 23 C 4.718198 5.569405 6.307014 6.611240 6.137376 24 C 4.833698 5.573201 6.001690 6.182345 5.779598 25 C 6.094672 6.660952 6.900970 7.105819 6.849907 26 C 7.172737 7.728015 8.082124 8.395408 8.157422 27 C 8.381249 8.833825 9.055039 9.369120 9.222060 28 C 8.656476 9.010120 9.005414 9.230136 9.168020 29 C 7.798035 8.124721 7.972122 8.083585 8.035582 30 C 6.483533 6.908640 6.851709 6.937823 6.793240 31 C 10.024060 10.306626 10.218851 10.447928 10.453127 32 H 5.582338 6.220299 6.902684 6.486652 5.656848 33 H 5.540249 6.146023 6.023078 4.903315 3.887678 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385028 4.368151 3.693209 2.727978 37 H 5.536813 6.330118 7.157625 7.569121 7.140506 38 H 7.225918 7.855993 8.393603 8.769930 8.468443 39 H 9.246952 9.701312 9.994764 10.366109 10.219159 40 H 8.292961 8.531401 8.197593 8.227304 8.255082 41 H 5.928145 6.327351 6.119283 6.070608 5.927834 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902314 33 H 5.002883 6.454099 8.788200 8.598623 9.772772 34 H 2.964924 3.067702 4.270521 4.687963 6.036504 35 H 4.858427 5.260355 6.671368 6.278320 6.992191 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931545 3.482847 1.080084 2.212078 2.944515 38 H 6.292705 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406415 41 H 4.470463 3.733067 4.038158 2.675450 2.146507 42 H 2.751656 4.144000 6.479121 6.199313 7.343154 43 H 3.081659 4.108573 6.086776 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381155 33 H 11.050505 12.173465 12.159538 11.018945 9.769879 34 H 6.968404 8.247932 8.695387 7.980260 6.649378 35 H 8.122252 8.979032 8.848420 7.833096 6.839035 36 H 6.261118 7.325516 7.309319 6.224356 4.934104 37 H 2.912920 4.246633 5.282463 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601374 9.716043 9.741266 8.657728 7.390702 43 H 8.486344 9.700921 9.954382 9.052005 7.739471 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092848 5.545544 6.112547 0.000000 35 H 9.976227 7.940904 7.014259 4.185935 0.000000 36 H 8.628586 6.877396 4.862721 3.975741 5.102262 37 H 6.624868 9.745705 9.765946 4.961056 7.463621 38 H 4.587226 11.773289 11.260087 6.861048 8.498150 39 H 2.673160 14.057185 13.151621 9.032911 9.902216 40 H 2.673733 13.235331 11.204418 8.595535 7.992991 41 H 4.601418 10.754050 8.888951 6.245463 6.144819 42 H 11.049358 5.193823 2.567973 4.796048 6.230222 43 H 11.315227 4.804200 3.524015 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610020 2.252478 0.000000 39 H 8.324509 4.699807 2.461203 0.000000 40 H 6.547595 6.332084 4.958370 4.300149 0.000000 41 H 4.131949 4.784581 4.295095 4.957958 2.484111 42 H 2.488558 7.486895 8.828691 10.682530 8.926434 43 H 3.233016 6.967307 8.513374 10.567603 9.494022 41 42 43 41 H 0.000000 42 H 6.576251 0.000000 43 H 7.116797 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967767022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000022 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3276 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2521 1762. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000524 -0.000000280 -0.000000724 2 9 -0.000000363 0.000000184 0.000000387 3 9 -0.000000799 0.000001362 0.000000631 4 8 0.000000249 0.000000777 -0.000000722 5 1 0.000000305 0.000001296 -0.000000811 6 7 -0.000000795 0.000002830 -0.000000340 7 7 0.000000367 0.000001784 -0.000000719 8 7 -0.000000493 0.000002117 -0.000000412 9 7 0.000000130 -0.000000558 0.000000065 10 7 0.000000346 -0.000003446 0.000000803 11 6 -0.000000271 0.000002536 -0.000000708 12 6 -0.000000267 0.000002255 -0.000000208 13 6 -0.000000120 0.000001466 -0.000000442 14 6 0.000000147 0.000001021 -0.000000450 15 6 -0.000000284 0.000000727 0.000000175 16 6 -0.000000182 0.000000429 0.000000156 17 6 -0.000000589 0.000000455 0.000000439 18 6 -0.000000852 0.000000380 0.000000857 19 6 -0.000000704 0.000000596 0.000000940 20 6 -0.000000688 0.000001150 0.000000357 21 6 -0.000000161 0.000000412 -0.000000032 22 6 0.000000267 -0.000000118 -0.000000185 23 6 0.000000713 -0.000000906 -0.000000508 24 6 0.000000450 -0.000001016 -0.000000219 25 6 0.000000403 -0.000001546 0.000000022 26 6 0.000000772 -0.000002015 -0.000000212 27 6 0.000000692 -0.000002752 -0.000000027 28 6 0.000000412 -0.000002569 0.000000302 29 6 0.000000163 -0.000001913 0.000000433 30 6 0.000000062 -0.000001572 0.000000423 31 6 0.000000288 -0.000002888 0.000000950 32 1 -0.000000105 0.000002671 -0.000000821 33 1 -0.000000765 0.000002448 0.000000045 34 1 0.000000070 0.000000370 -0.000000214 35 1 -0.000000975 0.000000125 0.000001187 36 1 -0.000000214 0.000000473 0.000000092 37 1 0.000000935 -0.000001226 -0.000000782 38 1 0.000001002 -0.000001993 -0.000000456 39 1 0.000000954 -0.000002890 -0.000000081 40 1 -0.000000206 -0.000002019 0.000000968 41 1 -0.000000181 -0.000001172 0.000000617 42 1 -0.000000336 0.000001520 -0.000000100 43 1 0.000000101 0.000001496 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003446 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000090 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 DE= 1.23D-11 DEPred=-9.83D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.69215560D-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: 0.21924 0.78076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00000 0.00000 2.94195 R22 2.78056 0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 -0.00000 0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 -0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 0.00000 -0.00000 0.00000 -0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.973732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602483 5.320581 7.275789 2 9 0 -1.119146 7.952044 3.828788 3 9 0 3.884867 9.618823 3.853085 4 8 0 3.103386 5.632187 4.900495 5 1 0 3.261707 5.388479 3.966746 6 7 0 5.284387 7.423984 0.958194 7 7 0 4.383087 6.024208 2.473709 8 7 0 4.961325 7.076812 3.091395 9 7 0 2.044156 7.546159 8.476811 10 7 0 -0.357434 9.391264 15.466284 11 6 0 4.599619 6.279317 1.195777 12 6 0 5.489939 7.900230 2.173460 13 6 0 4.931846 7.178732 4.542064 14 6 0 3.527090 6.935594 5.058858 15 6 0 2.413297 8.014040 4.917158 16 6 0 1.054580 7.524852 4.576894 17 6 0 0.110756 8.382452 4.145521 18 6 0 0.345746 9.813706 4.261787 19 6 0 1.634893 10.188166 4.203242 20 6 0 2.660076 9.353691 4.354606 21 6 0 3.056712 7.588223 6.290876 22 6 0 2.273419 6.928337 7.355951 23 6 0 0.972427 5.537704 8.855437 24 6 0 1.307093 6.770670 9.344716 25 6 0 0.949169 7.317500 10.667130 26 6 0 0.335755 6.520321 11.642484 27 6 0 -0.003986 7.049142 12.877417 28 6 0 0.273122 8.393230 13.154184 29 6 0 0.890738 9.198538 12.191435 30 6 0 1.224867 8.659427 10.958107 31 6 0 -0.076164 8.946296 14.435027 32 1 0 4.250951 5.616876 0.416932 33 1 0 5.997888 8.817140 2.434970 34 1 0 0.823174 6.473134 4.691297 35 1 0 -0.477170 10.450443 4.580978 36 1 0 3.682830 8.380608 6.688902 37 1 0 0.394895 4.755521 9.325784 38 1 0 0.127447 5.474642 11.443571 39 1 0 -0.477830 6.429100 13.629932 40 1 0 1.103614 10.238288 12.413215 41 1 0 1.703011 9.273216 10.204105 42 1 0 5.311358 8.158853 4.820305 43 1 0 5.575023 6.403470 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826982 4.935592 4.195360 0.000000 5 H 3.702351 5.077674 4.277506 0.977930 0.000000 6 N 7.608727 7.037357 3.893118 4.848612 4.157631 7 N 5.593462 5.985596 3.882287 2.771390 1.972511 8 N 5.645823 6.187238 2.863696 2.968454 2.550570 9 N 2.567242 5.636963 5.391011 4.192289 5.145746 10 N 9.353927 11.750867 12.365892 11.736431 12.702749 11 C 6.846060 6.514218 4.327176 4.047521 3.203414 12 C 6.913802 6.813428 2.889802 4.275088 3.806545 13 C 4.691550 6.141766 2.743156 2.421475 2.515027 14 C 3.350696 4.912611 2.963378 1.379664 1.912250 15 C 3.670870 3.696830 2.423447 2.479864 2.918331 16 C 3.527470 2.338213 3.594321 2.807936 3.131738 17 C 4.625893 1.340982 3.982216 4.133978 4.350210 18 C 5.554437 2.408149 3.567968 5.049517 5.307778 19 C 5.756300 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861280 3.279024 2.400294 3.206630 22 C 1.743978 4.999836 4.701655 2.897950 3.851570 23 C 1.714468 5.955747 7.082469 4.493492 5.400219 24 C 2.543713 6.140663 6.701859 4.926856 5.886725 25 C 3.989449 7.172413 7.768245 6.382398 7.346027 26 C 4.702340 8.075916 9.103387 7.341864 8.292118 27 C 6.078397 9.161687 10.157018 8.677258 9.634450 28 C 6.764902 9.439072 10.052722 9.151892 10.117766 29 C 6.301485 8.690641 8.869585 8.412637 9.369288 30 C 4.984973 7.538036 7.647050 7.027636 7.982916 31 C 8.198680 10.703675 11.318992 10.583012 11.549215 32 H 7.358403 6.777294 5.287414 4.628119 3.692147 33 H 7.414785 7.303649 2.668070 4.959928 4.646368 34 H 2.935183 2.589151 4.468996 2.439328 2.765483 35 H 6.156496 2.686991 4.499865 6.011493 6.322971 36 H 3.746471 5.605613 3.100944 3.329860 4.066978 37 H 2.445412 6.536593 8.110613 5.261905 6.110527 38 H 4.423785 8.104101 9.429100 7.189776 8.107647 39 H 6.777289 9.939470 11.171132 9.469067 10.413654 40 H 7.129226 9.157509 9.021914 9.036382 9.976014 41 H 4.920210 7.096107 6.724240 6.583799 7.511682 42 H 5.276452 6.509782 2.258739 3.356428 3.550296 43 H 4.720333 6.964685 3.799635 2.590052 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619982 6.142709 0.000000 10 N 15.690283 14.234345 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192428 14.598428 13 C 3.609509 2.431491 1.454543 4.894486 12.337356 14 C 4.487991 2.871646 2.438828 3.775485 11.376922 15 C 4.925923 3.716173 3.271735 3.609198 10.993532 16 C 5.567444 4.213583 4.203582 4.023564 11.138046 17 C 6.151762 5.158399 5.132630 4.816378 11.375261 18 C 6.404270 5.818731 5.492174 5.078661 11.234486 19 C 5.611582 5.280378 4.688483 5.040942 11.465624 20 C 4.705996 4.194281 3.475001 4.543028 11.514171 21 C 5.781609 4.333148 3.758426 2.409430 9.954670 22 C 7.088222 5.394852 5.043146 1.300228 8.874958 23 C 9.193339 7.252291 7.176652 2.307781 7.766708 24 C 9.304807 7.565030 7.249218 1.377644 6.863800 25 C 10.633386 8.977557 8.575960 2.459426 5.388839 26 C 11.809302 10.034612 9.737900 3.740650 4.831591 27 C 13.045125 11.337285 10.973664 4.879267 3.508944 28 C 13.220983 11.686600 11.179084 5.072663 2.596050 29 C 12.191755 10.803104 10.192258 4.226010 3.509945 30 C 10.862977 9.428877 8.851607 2.840322 4.833520 31 C 14.583483 13.095672 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129342 7.331523 14.509820 34 H 5.894285 4.218082 4.477545 4.119745 11.225402 35 H 7.448460 6.903204 6.570956 5.474437 10.937370 36 H 6.026701 4.879634 4.034413 2.564796 9.715327 37 H 10.052084 8.029083 8.068970 3.350892 7.730579 38 H 11.846396 9.943386 9.782238 4.094707 5.635358 39 H 13.955855 12.175950 11.877066 5.844902 3.487277 40 H 12.514658 11.283048 10.572284 4.860807 3.489032 41 H 10.086267 8.803288 8.125973 2.466303 5.652423 42 H 3.931496 3.305284 2.069411 4.941664 12.123981 43 H 4.147422 2.789973 2.085687 5.107588 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620610 1.516422 0.000000 15 C 4.651660 4.123900 2.679837 1.556811 0.000000 16 C 5.054761 5.058638 3.892841 2.587048 1.483643 17 C 5.768367 5.749536 4.984887 3.820853 2.456185 18 C 6.323587 5.872411 5.296599 4.363462 2.818346 19 C 5.754437 4.920980 4.476762 3.858978 2.417108 20 C 4.815787 3.857210 3.150640 2.663621 1.473780 21 C 5.482137 4.792812 2.596566 1.471410 1.575565 22 C 6.616659 6.176471 3.879162 2.616941 2.673206 23 C 8.507461 8.404656 6.080720 4.784810 4.870153 24 C 8.802691 8.378485 6.030823 4.829510 4.730003 25 C 10.203437 9.648865 7.307353 6.184193 5.974196 26 C 11.285933 10.868862 8.483721 7.328110 7.195651 27 C 12.579607 12.061603 9.688001 8.579700 8.374964 28 C 12.891497 12.166944 9.866475 8.845751 8.518963 29 C 11.965874 11.099462 8.883865 7.933783 7.525711 30 C 10.599856 9.794755 7.556438 6.563000 6.190473 31 C 14.291727 13.506361 11.228320 10.243969 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065692 4.433454 34 H 5.149540 5.491339 4.171490 2.767694 2.225735 35 H 7.391323 6.921424 6.321635 5.349451 3.795243 36 H 5.952339 4.887291 2.759250 2.183887 2.210240 37 H 9.278937 9.327615 7.024234 5.724510 5.841907 38 H 11.210045 10.980654 8.580034 7.379466 7.366663 39 H 13.431721 13.001124 10.602636 9.474134 9.315744 40 H 12.398645 11.382395 9.272069 8.418288 7.928015 41 H 9.924905 8.984273 6.846236 5.938460 5.481044 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170906 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052075 3.624843 2.650158 22 C 3.092662 4.135024 4.649207 4.579714 3.878133 23 C 4.718202 5.569414 6.307023 6.611246 6.137377 24 C 4.833702 5.573212 6.001702 6.182353 5.779598 25 C 6.094676 6.660964 6.900984 7.105828 6.849907 26 C 7.172750 7.728040 8.082151 8.395425 8.157427 27 C 8.381261 8.833849 9.055066 9.369136 9.222065 28 C 8.656480 9.010132 9.005429 9.230145 9.168020 29 C 7.798031 8.124721 7.972124 8.083585 8.035578 30 C 6.483528 6.908638 6.851709 6.937821 6.793235 31 C 10.024064 10.306638 10.218866 10.447937 10.453127 32 H 5.582334 6.220290 6.902675 6.486648 5.656850 33 H 5.540229 6.145995 6.023048 4.903287 3.887657 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368156 3.693212 2.727976 37 H 5.536816 6.330125 7.157634 7.569126 7.140506 38 H 7.225939 7.856028 8.393638 8.769953 8.468451 39 H 9.246969 9.701343 9.994797 10.366130 10.219166 40 H 8.292952 8.531392 8.197586 8.227297 8.255074 41 H 5.928131 6.327335 6.119268 6.070596 5.927823 42 H 4.310611 5.248961 5.263818 4.244440 2.945133 43 H 4.673814 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309963 7.333523 9.053361 9.471160 10.902314 33 H 5.002875 6.454092 8.788194 8.598616 9.772765 34 H 2.964923 3.067703 4.270523 4.687965 6.036506 35 H 4.858433 5.260365 6.671382 6.278337 6.992211 36 H 1.085505 2.130842 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199314 7.343156 43 H 3.081661 4.108575 6.086777 6.124490 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381154 33 H 11.050495 12.173455 12.159531 11.018940 9.769875 34 H 6.968414 8.247941 8.695388 7.980254 6.649371 35 H 8.122288 8.979067 8.848442 7.833102 6.839038 36 H 6.261114 7.325513 7.309319 6.224360 4.934109 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716039 9.741268 8.657736 7.390710 43 H 8.486336 9.700914 9.954384 9.052016 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450359 4.167248 0.000000 34 H 10.092849 5.545542 6.112532 0.000000 35 H 9.976249 7.940893 7.014228 4.185934 0.000000 36 H 8.628586 6.877396 4.862714 3.975740 5.102269 37 H 6.624867 9.745704 9.765941 4.961057 7.463633 38 H 4.587227 11.773287 11.260074 6.861066 8.498196 39 H 2.673161 14.057185 13.151609 9.032925 9.902260 40 H 2.673733 13.235331 11.204416 8.595524 7.992985 41 H 4.601418 10.754049 8.888950 6.245448 6.144803 42 H 11.049360 5.193823 2.567973 4.796049 6.230226 43 H 11.315229 4.804197 3.524024 4.760384 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610013 2.252484 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547601 6.332081 4.958371 4.300149 0.000000 41 H 4.131959 4.784577 4.295095 4.957958 2.484111 42 H 2.488561 7.486897 8.828680 10.682522 8.926446 43 H 3.233019 6.967309 8.513357 10.567592 9.494039 41 42 43 41 H 0.000000 42 H 6.576266 0.000000 43 H 7.116818 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967989930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000021 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2776 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2064 703. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000000290 -0.000000692 2 9 -0.000000359 0.000000184 0.000000428 3 9 -0.000000715 0.000001453 0.000000464 4 8 0.000000360 0.000000922 -0.000000793 5 1 0.000000269 0.000001264 -0.000000762 6 7 -0.000000509 0.000002770 -0.000000354 7 7 0.000000018 0.000001982 -0.000000756 8 7 -0.000000294 0.000002042 -0.000000409 9 7 0.000000144 -0.000000555 0.000000005 10 7 0.000000344 -0.000003440 0.000000817 11 6 -0.000000255 0.000002457 -0.000000630 12 6 -0.000000428 0.000002310 -0.000000217 13 6 -0.000000168 0.000001480 -0.000000396 14 6 -0.000000036 0.000000834 -0.000000351 15 6 -0.000000194 0.000000720 0.000000185 16 6 -0.000000264 0.000000507 0.000000055 17 6 -0.000000466 0.000000378 0.000000466 18 6 -0.000000790 0.000000455 0.000000918 19 6 -0.000000958 0.000000772 0.000000903 20 6 -0.000000765 0.000000923 0.000000538 21 6 -0.000000082 0.000000431 -0.000000165 22 6 0.000000231 -0.000000108 -0.000000182 23 6 0.000000731 -0.000000923 -0.000000591 24 6 0.000000437 -0.000000997 -0.000000182 25 6 0.000000416 -0.000001524 0.000000031 26 6 0.000000733 -0.000001998 -0.000000221 27 6 0.000000677 -0.000002489 0.000000045 28 6 0.000000390 -0.000002555 0.000000394 29 6 0.000000103 -0.000002027 0.000000644 30 6 0.000000091 -0.000001617 0.000000426 31 6 0.000000343 -0.000003000 0.000000717 32 1 -0.000000112 0.000002654 -0.000000838 33 1 -0.000000725 0.000002432 0.000000064 34 1 0.000000076 0.000000379 -0.000000240 35 1 -0.000000921 0.000000062 0.000001173 36 1 -0.000000220 0.000000470 0.000000139 37 1 0.000000931 -0.000001230 -0.000000759 38 1 0.000000956 -0.000001999 -0.000000499 39 1 0.000000917 -0.000002859 -0.000000131 40 1 -0.000000157 -0.000002071 0.000000974 41 1 -0.000000111 -0.000001191 0.000000588 42 1 -0.000000345 0.000001504 -0.000000099 43 1 0.000000134 0.000001488 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003440 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000017 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= -4.59D-11 DEPred=-3.97D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.65635672D-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: 0.90854 0.09146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 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0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 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 0.000003 0.000004 YES Predicted change in Energy=-7.265872D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602484 5.320580 7.275789 2 9 0 -1.119148 7.952045 3.828795 3 9 0 3.884866 9.618822 3.853081 4 8 0 3.103387 5.632187 4.900495 5 1 0 3.261707 5.388479 3.966745 6 7 0 5.284389 7.423983 0.958193 7 7 0 4.383085 6.024210 2.473708 8 7 0 4.961325 7.076812 3.091394 9 7 0 2.044157 7.546158 8.476811 10 7 0 -0.357437 9.391266 15.466281 11 6 0 4.599617 6.279318 1.195776 12 6 0 5.489942 7.900229 2.173460 13 6 0 4.931847 7.178732 4.542063 14 6 0 3.527090 6.935593 5.058857 15 6 0 2.413297 8.014039 4.917158 16 6 0 1.054579 7.524852 4.576896 17 6 0 0.110755 8.382453 4.145526 18 6 0 0.345746 9.813706 4.261793 19 6 0 1.634893 10.188166 4.203246 20 6 0 2.660076 9.353691 4.354607 21 6 0 3.056714 7.588222 6.290876 22 6 0 2.273420 6.928336 7.355951 23 6 0 0.972428 5.537703 8.855436 24 6 0 1.307093 6.770670 9.344716 25 6 0 0.949169 7.317500 10.667129 26 6 0 0.335756 6.520321 11.642483 27 6 0 -0.003986 7.049142 12.877417 28 6 0 0.273120 8.393231 13.154182 29 6 0 0.890736 9.198539 12.191433 30 6 0 1.224866 8.659428 10.958105 31 6 0 -0.076166 8.946297 14.435025 32 1 0 4.250948 5.616879 0.416930 33 1 0 5.997894 8.817137 2.434970 34 1 0 0.823173 6.473134 4.691298 35 1 0 -0.477169 10.450443 4.580987 36 1 0 3.682831 8.380607 6.688902 37 1 0 0.394895 4.755521 9.325783 38 1 0 0.127449 5.474641 11.443572 39 1 0 -0.477829 6.429100 13.629932 40 1 0 1.103611 10.238290 12.413212 41 1 0 1.703008 9.273216 10.204103 42 1 0 5.311357 8.158854 4.820303 43 1 0 5.575024 6.403470 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949712 5.274361 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702351 5.077676 4.277504 0.977930 0.000000 6 N 7.608728 7.037364 3.893117 4.848613 4.157631 7 N 5.593462 5.985597 3.882283 2.771390 1.972511 8 N 5.645823 6.187240 2.863694 2.968454 2.550570 9 N 2.567242 5.636958 5.391013 4.192290 5.145746 10 N 9.353927 11.750858 12.365894 11.736431 12.702749 11 C 6.846060 6.514221 4.327173 4.047521 3.203414 12 C 6.913804 6.813435 2.889803 4.275089 3.806545 13 C 4.691550 6.141767 2.743156 2.421475 2.515027 14 C 3.350696 4.912612 2.963379 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918330 16 C 3.527468 2.338213 3.594320 2.807937 3.131738 17 C 4.625890 1.340982 3.982216 4.133979 4.350211 18 C 5.554435 2.408149 3.567968 5.049518 5.307779 19 C 5.756298 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861279 3.279026 2.400294 3.206630 22 C 1.743978 4.999833 4.701656 2.897950 3.851570 23 C 1.714468 5.955742 7.082470 4.493493 5.400220 24 C 2.543713 6.140658 6.701860 4.926857 5.886726 25 C 3.989449 7.172406 7.768246 6.382399 7.346027 26 C 4.702340 8.075910 9.103388 7.341864 8.292118 27 C 6.078397 9.161680 10.157020 8.677258 9.634450 28 C 6.764902 9.439063 10.052724 9.151892 10.117766 29 C 6.301485 8.690633 8.869586 8.412637 9.369288 30 C 4.984973 7.538028 7.647052 7.027637 7.982916 31 C 8.198681 10.703667 11.318993 10.583013 11.549215 32 H 7.358403 6.777297 5.287409 4.628118 3.692146 33 H 7.414787 7.303658 2.668075 4.959929 4.646369 34 H 2.935182 2.589151 4.468995 2.439329 2.765484 35 H 6.156493 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605611 3.100947 3.329860 4.066978 37 H 2.445412 6.536588 8.110614 5.261906 6.110527 38 H 4.423786 8.104096 9.429102 7.189776 8.107647 39 H 6.777289 9.939464 11.171134 9.469068 10.413655 40 H 7.129226 9.157499 9.021915 9.036382 9.976013 41 H 4.920210 7.096099 6.724241 6.583799 7.511681 42 H 5.276452 6.509782 2.258739 3.356428 3.550296 43 H 4.720334 6.964686 3.799635 2.590052 2.717225 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188018 6.619981 6.142709 0.000000 10 N 15.690284 14.234345 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192429 14.598429 13 C 3.609509 2.431492 1.454543 4.894486 12.337357 14 C 4.487992 2.871645 2.438828 3.775485 11.376922 15 C 4.925925 3.716171 3.271735 3.609198 10.993531 16 C 5.567448 4.213582 4.203584 4.023562 11.138043 17 C 6.151767 5.158399 5.132633 4.816374 11.375254 18 C 6.404275 5.818731 5.492176 5.078657 11.234477 19 C 5.611586 5.280378 4.688484 5.040939 11.465618 20 C 4.705998 4.194279 3.475001 4.543028 11.514170 21 C 5.781610 4.333147 3.758426 2.409430 9.954670 22 C 7.088223 5.394852 5.043146 1.300228 8.874958 23 C 9.193340 7.252291 7.176652 2.307781 7.766708 24 C 9.304808 7.565029 7.249218 1.377644 6.863800 25 C 10.633386 8.977557 8.575960 2.459426 5.388839 26 C 11.809303 10.034612 9.737900 3.740649 4.831591 27 C 13.045125 11.337285 10.973664 4.879267 3.508944 28 C 13.220983 11.686599 11.179084 5.072663 2.596050 29 C 12.191756 10.803103 10.192258 4.226010 3.509945 30 C 10.862978 9.428876 8.851607 2.840322 4.833521 31 C 14.583484 13.095672 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129342 7.331526 14.509822 34 H 5.894288 4.218081 4.477546 4.119744 11.225399 35 H 7.448466 6.903204 6.570958 5.474431 10.937359 36 H 6.026702 4.879633 4.034413 2.564796 9.715328 37 H 10.052085 8.029082 8.068971 3.350892 7.730579 38 H 11.846397 9.943385 9.782238 4.094707 5.635358 39 H 13.955855 12.175949 11.877066 5.844902 3.487277 40 H 12.514658 11.283047 10.572284 4.860807 3.489032 41 H 10.086268 8.803286 8.125973 2.466303 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123981 43 H 4.147421 2.789974 2.085687 5.107588 12.423515 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516421 0.000000 15 C 4.651659 4.123903 2.679837 1.556810 0.000000 16 C 5.054762 5.058642 3.892841 2.587049 1.483643 17 C 5.768369 5.749543 4.984888 3.820853 2.456185 18 C 6.323589 5.872418 5.296599 4.363461 2.818346 19 C 5.754438 4.920985 4.476762 3.858978 2.417108 20 C 4.815786 3.857214 3.150639 2.663621 1.473780 21 C 5.482137 4.792814 2.596566 1.471410 1.575565 22 C 6.616659 6.176472 3.879162 2.616941 2.673206 23 C 8.507461 8.404658 6.080721 4.784810 4.870152 24 C 8.802690 8.378487 6.030823 4.829510 4.730002 25 C 10.203437 9.648866 7.307354 6.184193 5.974195 26 C 11.285933 10.868863 8.483721 7.328110 7.195650 27 C 12.579607 12.061604 9.688001 8.579700 8.374963 28 C 12.891497 12.166945 9.866476 8.845751 8.518962 29 C 11.965873 11.099464 8.883865 7.933783 7.525710 30 C 10.599856 9.794757 7.556439 6.563000 6.190472 31 C 14.291727 13.506362 11.228321 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419906 33 H 3.151397 1.080335 2.874138 4.065693 4.433458 34 H 5.149541 5.491342 4.171491 2.767695 2.225735 35 H 7.391326 6.921430 6.321634 5.349450 3.795243 36 H 5.952339 4.887293 2.759250 2.183887 2.210240 37 H 9.278937 9.327616 7.024234 5.724511 5.841907 38 H 11.210045 10.980655 8.580034 7.379466 7.366663 39 H 13.431721 13.001125 10.602636 9.474135 9.315743 40 H 12.398644 11.382397 9.272069 8.418289 7.928013 41 H 9.924904 8.984275 6.846237 5.938460 5.481042 42 H 4.144445 2.665438 1.087237 2.176438 2.903292 43 H 3.897864 3.170905 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729879 4.052074 3.624842 2.650158 22 C 3.092660 4.135021 4.649205 4.579712 3.878133 23 C 4.718200 5.569410 6.307019 6.611244 6.137376 24 C 4.833700 5.573207 6.001697 6.182350 5.779597 25 C 6.094673 6.660959 6.900978 7.105824 6.849906 26 C 7.172748 7.728035 8.082146 8.395422 8.157426 27 C 8.381259 8.833844 9.055059 9.369132 9.222064 28 C 8.656477 9.010126 9.005421 9.230140 9.168019 29 C 7.798028 8.124714 7.972116 8.083580 8.035576 30 C 6.483524 6.908631 6.851701 6.937816 6.793234 31 C 10.024061 10.306631 10.218858 10.447932 10.453126 32 H 5.582334 6.220291 6.902676 6.486647 5.656848 33 H 5.540235 6.146003 6.023056 4.903294 3.887663 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385030 4.368154 3.693211 2.727976 37 H 5.536814 6.330121 7.157629 7.569123 7.140505 38 H 7.225937 7.856024 8.393634 8.769950 8.468450 39 H 9.246967 9.701338 9.994791 10.366126 10.219165 40 H 8.292948 8.531384 8.197576 8.227291 8.255072 41 H 5.928127 6.327328 6.119260 6.070590 5.927821 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333522 9.053361 9.471160 10.902313 33 H 5.002877 6.454094 8.788196 8.598618 9.772767 34 H 2.964924 3.067702 4.270521 4.687963 6.036504 35 H 4.858431 5.260362 6.671376 6.278330 6.992203 36 H 1.085505 2.130842 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199314 7.343156 43 H 3.081661 4.108575 6.086778 6.124490 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757673 11.381153 33 H 11.050497 12.173457 12.159533 11.018943 9.769877 34 H 6.968413 8.247940 8.695386 7.980251 6.649369 35 H 8.122281 8.979059 8.848431 7.833091 6.839027 36 H 6.261114 7.325513 7.309319 6.224360 4.934109 37 H 2.912922 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601368 9.716039 9.741268 8.657736 7.390710 43 H 8.486337 9.700915 9.954385 9.052016 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450361 4.167248 0.000000 34 H 10.092847 5.545542 6.112536 0.000000 35 H 9.976238 7.940894 7.014236 4.185934 0.000000 36 H 8.628586 6.877396 4.862716 3.975740 5.102266 37 H 6.624867 9.745704 9.765943 4.961055 7.463627 38 H 4.587227 11.773287 11.260076 6.861065 8.498191 39 H 2.673161 14.057185 13.151611 9.032924 9.902252 40 H 2.673733 13.235329 11.204418 8.595521 7.992973 41 H 4.601418 10.754048 8.888952 6.245445 6.144792 42 H 11.049360 5.193823 2.567973 4.796049 6.230224 43 H 11.315230 4.804198 3.524021 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610013 2.252485 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547602 6.332081 4.958371 4.300149 0.000000 41 H 4.131959 4.784577 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828680 10.682522 8.926446 43 H 3.233019 6.967310 8.513357 10.567592 9.494040 41 42 43 41 H 0.000000 42 H 6.576267 0.000000 43 H 7.116819 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968995090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 856 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2281 1518. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000614 -0.000000267 -0.000000676 2 9 -0.000000340 0.000000178 0.000000431 3 9 -0.000000688 0.000001492 0.000000469 4 8 0.000000318 0.000000953 -0.000000747 5 1 0.000000278 0.000001234 -0.000000801 6 7 -0.000000478 0.000002743 -0.000000325 7 7 -0.000000061 0.000001997 -0.000000762 8 7 -0.000000123 0.000001964 -0.000000421 9 7 0.000000174 -0.000000554 -0.000000016 10 7 0.000000354 -0.000003442 0.000000825 11 6 -0.000000177 0.000002443 -0.000000640 12 6 -0.000000630 0.000002447 -0.000000261 13 6 -0.000000113 0.000001466 -0.000000363 14 6 -0.000000051 0.000000820 -0.000000309 15 6 -0.000000255 0.000000704 0.000000191 16 6 -0.000000235 0.000000506 0.000000062 17 6 -0.000000443 0.000000460 0.000000415 18 6 -0.000000823 0.000000356 0.000000904 19 6 -0.000001000 0.000000818 0.000000868 20 6 -0.000000781 0.000000896 0.000000615 21 6 -0.000000041 0.000000440 -0.000000175 22 6 0.000000193 -0.000000091 -0.000000224 23 6 0.000000686 -0.000000949 -0.000000584 24 6 0.000000436 -0.000001005 -0.000000175 25 6 0.000000414 -0.000001537 0.000000038 26 6 0.000000713 -0.000002004 -0.000000202 27 6 0.000000680 -0.000002521 0.000000035 28 6 0.000000391 -0.000002546 0.000000411 29 6 0.000000109 -0.000002022 0.000000626 30 6 0.000000105 -0.000001580 0.000000431 31 6 0.000000336 -0.000003002 0.000000703 32 1 -0.000000100 0.000002644 -0.000000834 33 1 -0.000000743 0.000002431 0.000000055 34 1 0.000000078 0.000000390 -0.000000236 35 1 -0.000000901 0.000000064 0.000001159 36 1 -0.000000223 0.000000455 0.000000134 37 1 0.000000939 -0.000001233 -0.000000755 38 1 0.000000956 -0.000001995 -0.000000501 39 1 0.000000918 -0.000002859 -0.000000128 40 1 -0.000000155 -0.000002068 0.000000975 41 1 -0.000000117 -0.000001195 0.000000595 42 1 -0.000000339 0.000001475 -0.000000106 43 1 0.000000124 0.000001493 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 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 Trust test= 0.00D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.48191767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000012 0.000004 NO Predicted change in Energy=-4.283446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602468 5.320586 7.275785 2 9 0 -1.119143 7.952044 3.828764 3 9 0 3.884870 9.618826 3.853093 4 8 0 3.103381 5.632189 4.900496 5 1 0 3.261710 5.388478 3.966748 6 7 0 5.284388 7.423982 0.958199 7 7 0 4.383099 6.024201 2.473716 8 7 0 4.961327 7.076811 3.091400 9 7 0 2.044150 7.546161 8.476811 10 7 0 -0.357414 9.391257 15.466294 11 6 0 4.599630 6.279309 1.195783 12 6 0 5.489933 7.900233 2.173465 13 6 0 4.931844 7.178732 4.542069 14 6 0 3.527085 6.935596 5.058859 15 6 0 2.413293 8.014043 4.917156 16 6 0 1.054578 7.524854 4.576886 17 6 0 0.110757 8.382453 4.145504 18 6 0 0.345745 9.813707 4.261769 19 6 0 1.634893 10.188168 4.203232 20 6 0 2.660075 9.353694 4.354605 21 6 0 3.056705 7.588226 6.290875 22 6 0 2.273409 6.928340 7.355950 23 6 0 0.972415 5.537708 8.855434 24 6 0 1.307086 6.770673 9.344716 25 6 0 0.949167 7.317501 10.667132 26 6 0 0.335759 6.520319 11.642487 27 6 0 -0.003977 7.049138 12.877423 28 6 0 0.273131 8.393226 13.154190 29 6 0 0.890741 9.198536 12.191439 30 6 0 1.224865 8.659428 10.958109 31 6 0 -0.076150 8.946290 14.435036 32 1 0 4.250970 5.616864 0.416939 33 1 0 5.997873 8.817148 2.434974 34 1 0 0.823171 6.473137 4.691289 35 1 0 -0.477173 10.450444 4.580953 36 1 0 3.682822 8.380610 6.688902 37 1 0 0.394881 4.755527 9.325781 38 1 0 0.127453 5.474639 11.443575 39 1 0 -0.477816 6.429095 13.629940 40 1 0 1.103617 10.238287 12.413219 41 1 0 1.703004 9.273218 10.204105 42 1 0 5.311355 8.158854 4.820310 43 1 0 5.575019 6.403471 4.967589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119931 0.000000 3 F 5.949710 5.274363 0.000000 4 O 2.826983 4.935590 4.195361 0.000000 5 H 3.702353 5.077675 4.277510 0.977930 0.000000 6 N 7.608725 7.037343 3.893122 4.848610 4.157628 7 N 5.593465 5.985600 3.882299 2.771392 1.972512 8 N 5.645824 6.187233 2.863700 2.968454 2.550568 9 N 2.567242 5.636977 5.391008 4.192289 5.145747 10 N 9.353927 11.750901 12.365889 11.736430 12.702750 11 C 6.846061 6.514215 4.327188 4.047520 3.203413 12 C 6.913801 6.813413 2.889800 4.275085 3.806541 13 C 4.691552 6.141764 2.743155 2.421475 2.515025 14 C 3.350697 4.912610 2.963378 1.379664 1.912251 15 C 3.670869 3.696829 2.423447 2.479864 2.918334 16 C 3.527469 2.338213 3.594322 2.807935 3.131741 17 C 4.625893 1.340982 3.982217 4.133977 4.350212 18 C 5.554438 2.408149 3.567968 5.049516 5.307781 19 C 5.756300 3.567239 2.347157 4.837311 5.073409 20 C 5.090951 4.064925 1.349790 3.787362 4.029309 21 C 2.868282 4.861282 3.279021 2.400294 3.206631 22 C 1.743978 4.999842 4.701652 2.897950 3.851571 23 C 1.714468 5.955758 7.082467 4.493493 5.400221 24 C 2.543713 6.140680 6.701856 4.926856 5.886727 25 C 3.989449 7.172436 7.768242 6.382398 7.346028 26 C 4.702340 8.075943 9.103384 7.341863 8.292118 27 C 6.078397 9.161718 10.157016 8.677257 9.634450 28 C 6.764902 9.439102 10.052719 9.151891 10.117767 29 C 6.301485 8.690668 8.869581 8.412637 9.369289 30 C 4.984973 7.538058 7.647047 7.027636 7.982917 31 C 8.198680 10.703708 11.318989 10.583012 11.549216 32 H 7.358404 6.777295 5.287428 4.628118 3.692146 33 H 7.414782 7.303628 2.668058 4.959924 4.646364 34 H 2.935182 2.589151 4.468997 2.439327 2.765486 35 H 6.156498 2.686991 4.499865 6.011493 6.322973 36 H 3.746471 5.605616 3.100938 3.329860 4.066978 37 H 2.445412 6.536603 8.110612 5.261906 6.110529 38 H 4.423785 8.104128 9.429098 7.189775 8.107647 39 H 6.777289 9.939503 11.171130 9.469066 10.413655 40 H 7.129226 9.157534 9.021910 9.036382 9.976015 41 H 4.920210 7.096125 6.724236 6.583800 7.511683 42 H 5.276454 6.509780 2.258736 3.356428 3.550295 43 H 4.720335 6.964683 3.799634 2.590052 2.717221 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188015 6.619985 6.142708 0.000000 10 N 15.690281 14.234347 13.666882 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192424 14.598423 13 C 3.609509 2.431491 1.454543 4.894484 12.337351 14 C 4.487989 2.871649 2.438828 3.775484 11.376920 15 C 4.925920 3.716182 3.271737 3.609200 10.993537 16 C 5.567437 4.213590 4.203581 4.023571 11.138061 17 C 6.151751 5.158405 5.132627 4.816390 11.375287 18 C 6.404260 5.818739 5.492172 5.078674 11.234513 19 C 5.611575 5.280388 4.688484 5.040950 11.465641 20 C 4.705994 4.194292 3.475003 4.543030 11.514178 21 C 5.781607 4.333152 3.758426 2.409430 9.954670 22 C 7.088220 5.394856 5.043146 1.300228 8.874958 23 C 9.193338 7.252294 7.176652 2.307781 7.766708 24 C 9.304805 7.565033 7.249217 1.377644 6.863800 25 C 10.633384 8.977560 8.575958 2.459426 5.388839 26 C 11.809299 10.034614 9.737897 3.740649 4.831591 27 C 13.045122 11.337286 10.973662 4.879267 3.508944 28 C 13.220981 11.686602 11.179082 5.072662 2.596050 29 C 12.191753 10.803107 10.192256 4.226010 3.509945 30 C 10.862976 9.428881 8.851606 2.840322 4.833520 31 C 14.583481 13.095674 12.551860 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576350 16.185375 33 H 2.151938 3.226384 2.129342 7.331517 14.509811 34 H 5.894279 4.218088 4.477544 4.119751 11.225415 35 H 7.448449 6.903211 6.570955 5.474454 10.937407 36 H 6.026700 4.879636 4.034413 2.564794 9.715324 37 H 10.052082 8.029086 8.068971 3.350892 7.730579 38 H 11.846393 9.943386 9.782235 4.094706 5.635358 39 H 13.955852 12.175950 11.877063 5.844902 3.487277 40 H 12.514657 11.283051 10.572282 4.860808 3.489032 41 H 10.086266 8.803292 8.125973 2.466303 5.652423 42 H 3.931496 3.305285 2.069412 4.941662 12.123974 43 H 4.147423 2.789968 2.085687 5.107584 12.423504 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062563 3.620608 1.516422 0.000000 15 C 4.651665 4.123895 2.679838 1.556811 0.000000 16 C 5.054763 5.058628 3.892840 2.587048 1.483643 17 C 5.768366 5.749523 4.984886 3.820852 2.456185 18 C 6.323589 5.872399 5.296599 4.363462 2.818346 19 C 5.754442 4.920970 4.476762 3.858979 2.417109 20 C 4.815794 3.857204 3.150640 2.663622 1.473780 21 C 5.482138 4.792809 2.596566 1.471410 1.575565 22 C 6.616660 6.176468 3.879162 2.616941 2.673207 23 C 8.507462 8.404654 6.080720 4.784810 4.870154 24 C 8.802692 8.378482 6.030821 4.829510 4.730005 25 C 10.203439 9.648861 7.307350 6.184192 5.974200 26 C 11.285934 10.868858 8.483717 7.328109 7.195655 27 C 12.579608 12.061598 9.687995 8.579699 8.374968 28 C 12.891499 12.166939 9.866470 8.845750 8.518968 29 C 11.965876 11.099458 8.883861 7.933783 7.525715 30 C 10.599859 9.794752 7.556436 6.562999 6.190476 31 C 14.291729 13.506356 11.228315 10.243968 9.882128 32 H 1.080276 3.135951 4.463152 4.879599 5.419915 33 H 3.151397 1.080335 2.874139 4.065687 4.433443 34 H 5.149541 5.491331 4.171489 2.767694 2.225735 35 H 7.391324 6.921411 6.321635 5.349452 3.795244 36 H 5.952341 4.887289 2.759250 2.183887 2.210240 37 H 9.278938 9.327613 7.024234 5.724511 5.841908 38 H 11.210045 10.980649 8.580029 7.379464 7.366667 39 H 13.431721 13.001119 10.602630 9.474133 9.315749 40 H 12.398648 11.382391 9.272066 8.418288 7.928018 41 H 9.924908 8.984270 6.846235 5.938460 5.481046 42 H 4.144446 2.665439 1.087237 2.176438 2.903293 43 H 3.897861 3.170910 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636340 3.729882 4.052079 3.624846 2.650158 22 C 3.092665 4.135030 4.649214 4.579717 3.878134 23 C 4.718207 5.569422 6.307031 6.611251 6.137377 24 C 4.833710 5.573225 6.001715 6.182361 5.779600 25 C 6.094686 6.660982 6.901003 7.105839 6.849911 26 C 7.172762 7.728061 8.082172 8.395438 8.157431 27 C 8.381275 8.833872 9.055090 9.369151 9.222070 28 C 8.656493 9.010155 9.005454 9.230160 9.168026 29 C 7.798043 8.124742 7.972147 8.083599 8.035582 30 C 6.483538 6.908656 6.851728 6.937833 6.793239 31 C 10.024078 10.306663 10.218893 10.447954 10.453133 32 H 5.582339 6.220293 6.902680 6.486656 5.656860 33 H 5.540215 6.145975 6.023028 4.903268 3.887643 34 H 1.082934 2.109717 3.401739 3.833869 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478591 4.385034 4.368160 3.693215 2.727975 37 H 5.536820 6.330133 7.157641 7.569130 7.140506 38 H 7.225951 7.856048 8.393658 8.769966 8.468455 39 H 9.246983 9.701368 9.994822 10.366146 10.219172 40 H 8.292963 8.531412 8.197608 8.227311 8.255079 41 H 5.928139 6.327350 6.119284 6.070605 5.927825 42 H 4.310610 5.248959 5.263818 4.244440 2.945133 43 H 4.673814 5.869442 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022999 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449926 6.306077 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309966 7.333525 9.053363 9.471163 10.902317 33 H 5.002869 6.454087 8.788189 8.598609 9.772758 34 H 2.964923 3.067705 4.270527 4.687971 6.036515 35 H 4.858438 5.260373 6.671392 6.278354 6.992235 36 H 1.085505 2.130841 4.485783 3.910162 4.942608 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868874 5.068890 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479122 6.199312 7.343152 43 H 3.081661 4.108574 6.086776 6.124486 7.397212 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923005 13.244609 13.629709 12.757679 11.381159 33 H 11.050487 12.173447 12.159523 11.018932 9.769868 34 H 6.968425 8.247954 8.695400 7.980264 6.649380 35 H 8.122316 8.979099 8.848474 7.833132 6.839063 36 H 6.261111 7.325510 7.309316 6.224358 4.934107 37 H 2.912922 4.246635 5.282462 5.310199 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601363 9.716033 9.741262 8.657731 7.390707 43 H 8.486328 9.700905 9.954375 9.052009 7.739477 31 32 33 34 35 31 C 0.000000 32 H 15.043806 0.000000 33 H 13.450351 4.167248 0.000000 34 H 10.092862 5.545546 6.112519 0.000000 35 H 9.976284 7.940897 7.014207 4.185934 0.000000 36 H 8.628583 6.877399 4.862709 3.975740 5.102276 37 H 6.624867 9.745706 9.765937 4.961061 7.463642 38 H 4.587227 11.773289 11.260067 6.861077 8.498223 39 H 2.673161 14.057188 13.151601 9.032938 9.902293 40 H 2.673733 13.235336 11.204408 8.595534 7.993015 41 H 4.601418 10.754054 8.888943 6.245454 6.144825 42 H 11.049354 5.193824 2.567974 4.796048 6.230227 43 H 11.315219 4.804194 3.524030 4.760384 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610010 2.252486 0.000000 39 H 8.324501 4.699810 2.461204 0.000000 40 H 6.547600 6.332080 4.958371 4.300149 0.000000 41 H 4.131958 4.784577 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828674 10.682515 8.926442 43 H 3.233018 6.967308 8.513348 10.567582 9.494033 41 42 43 41 H 0.000000 42 H 6.576265 0.000000 43 H 7.116815 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266052 0.0637125 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3963244541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000016 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2327 1843. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1851 686. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000000284 -0.000000719 2 9 -0.000000456 0.000000162 0.000000433 3 9 -0.000000993 0.000001373 0.000000507 4 8 0.000000342 0.000000880 -0.000000769 5 1 0.000000248 0.000001238 -0.000000832 6 7 -0.000000510 0.000002729 -0.000000453 7 7 -0.000000019 0.000002139 -0.000000681 8 7 -0.000000398 0.000001916 -0.000000425 9 7 0.000000127 -0.000000561 0.000000049 10 7 0.000000309 -0.000003424 0.000000823 11 6 -0.000000289 0.000002499 -0.000000594 12 6 -0.000000324 0.000002233 -0.000000060 13 6 -0.000000126 0.000001498 -0.000000426 14 6 0.000000026 0.000001031 -0.000000377 15 6 -0.000000284 0.000000713 0.000000024 16 6 -0.000000170 0.000000480 0.000000073 17 6 -0.000000481 0.000000241 0.000000529 18 6 -0.000000759 0.000000494 0.000000884 19 6 -0.000000698 0.000000701 0.000000926 20 6 -0.000000579 0.000001056 0.000000426 21 6 -0.000000110 0.000000449 -0.000000006 22 6 0.000000249 -0.000000167 -0.000000200 23 6 0.000000759 -0.000000870 -0.000000559 24 6 0.000000411 -0.000001006 -0.000000201 25 6 0.000000444 -0.000001504 0.000000019 26 6 0.000000742 -0.000001985 -0.000000211 27 6 0.000000706 -0.000002317 0.000000085 28 6 0.000000348 -0.000002536 0.000000467 29 6 0.000000007 -0.000002109 0.000000774 30 6 0.000000095 -0.000001644 0.000000421 31 6 0.000000421 -0.000003086 0.000000531 32 1 -0.000000132 0.000002663 -0.000000874 33 1 -0.000000691 0.000002461 0.000000048 34 1 0.000000066 0.000000360 -0.000000252 35 1 -0.000001000 0.000000144 0.000001245 36 1 -0.000000216 0.000000481 0.000000124 37 1 0.000000927 -0.000001243 -0.000000768 38 1 0.000000958 -0.000002018 -0.000000514 39 1 0.000000918 -0.000002858 -0.000000152 40 1 -0.000000160 -0.000002093 0.000000954 41 1 -0.000000101 -0.000001192 0.000000571 42 1 -0.000000357 0.000001472 -0.000000105 43 1 0.000000144 0.000001487 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000069 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= -4.18D-11 DEPred=-4.28D-12 R= 9.77D+00 Trust test= 9.77D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-9.67205317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 0.00000 -0.00000 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-2.55351 0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 0.00000 0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00001 0.00001 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 0.00000 0.00000 -2.82713 D68 0.52388 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00000 -0.00000 -0.27672 D72 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63959 D73 2.73175 0.00000 0.00000 -0.00001 -0.00001 2.73174 D74 -0.25465 0.00000 0.00000 -0.00000 -0.00000 -0.25466 D75 -0.13189 0.00000 0.00000 0.00002 0.00002 -0.13187 D76 2.99683 0.00000 0.00000 0.00002 0.00002 2.99685 D77 1.18584 0.00000 0.00000 0.00001 0.00001 1.18585 D78 -1.96862 0.00000 0.00000 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0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.568040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602518 5.320566 7.275798 2 9 0 -1.119158 7.952038 3.828853 3 9 0 3.884853 9.618814 3.853058 4 8 0 3.103399 5.632181 4.900493 5 1 0 3.261701 5.388481 3.966738 6 7 0 5.284394 7.423988 0.958182 7 7 0 4.383053 6.024233 2.473692 8 7 0 4.961321 7.076818 3.091382 9 7 0 2.044171 7.546153 8.476811 10 7 0 -0.357481 9.391287 15.466255 11 6 0 4.599592 6.279340 1.195761 12 6 0 5.489960 7.900223 2.173451 13 6 0 4.931852 7.178733 4.542051 14 6 0 3.527099 6.935589 5.058854 15 6 0 2.413304 8.014031 4.917163 16 6 0 1.054582 7.524843 4.576917 17 6 0 0.110750 8.382445 4.145568 18 6 0 0.345742 9.813699 4.261838 19 6 0 1.634888 10.188159 4.203270 20 6 0 2.660074 9.353684 4.354609 21 6 0 3.056730 7.588216 6.290877 22 6 0 2.273442 6.928327 7.355955 23 6 0 0.972456 5.537692 8.855443 24 6 0 1.307109 6.770664 9.344717 25 6 0 0.949174 7.317500 10.667125 26 6 0 0.335737 6.520329 11.642471 27 6 0 -0.004017 7.049156 12.877399 28 6 0 0.273101 8.393241 13.154167 29 6 0 0.890740 9.198541 12.191426 30 6 0 1.224882 8.659424 10.958104 31 6 0 -0.076199 8.946313 14.435004 32 1 0 4.250905 5.616913 0.416913 33 1 0 5.997935 8.817118 2.434964 34 1 0 0.823180 6.473124 4.691317 35 1 0 -0.477168 10.450434 4.581050 36 1 0 3.682848 8.380602 6.688900 37 1 0 0.394929 4.755507 9.325792 38 1 0 0.127418 5.474652 11.443557 39 1 0 -0.477880 6.429121 13.629907 40 1 0 1.103624 10.238289 12.413207 41 1 0 1.703043 9.273206 10.204107 42 1 0 5.311360 8.158856 4.820291 43 1 0 5.575035 6.403473 4.967563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949718 5.274358 0.000000 4 O 2.826981 4.935599 4.195359 0.000000 5 H 3.702348 5.077673 4.277494 0.977930 0.000000 6 N 7.608736 7.037405 3.893107 4.848621 4.157641 7 N 5.593455 5.985585 3.882250 2.771386 1.972510 8 N 5.645823 6.187253 2.863683 2.968456 2.550575 9 N 2.567242 5.636924 5.391023 4.192291 5.145745 10 N 9.353927 11.750775 12.365901 11.736435 12.702749 11 C 6.846061 6.514231 4.327143 4.047523 3.203419 12 C 6.913811 6.813479 2.889811 4.275096 3.806555 13 C 4.691547 6.141773 2.743158 2.421475 2.515032 14 C 3.350694 4.912614 2.963381 1.379664 1.912249 15 C 3.670871 3.696830 2.423448 2.479863 2.918321 16 C 3.527468 2.338213 3.594318 2.807939 3.131730 17 C 4.625886 1.340982 3.982213 4.133983 4.350206 18 C 5.554430 2.408150 3.567967 5.049519 5.307773 19 C 5.756295 3.567238 2.347157 4.837311 5.073399 20 C 5.090953 4.064926 1.349789 3.787362 4.029297 21 C 2.868282 4.861273 3.279036 2.400296 3.206629 22 C 1.743978 4.999816 4.701665 2.897951 3.851568 23 C 1.714468 5.955713 7.082476 4.493493 5.400217 24 C 2.543713 6.140617 6.701868 4.926858 5.886724 25 C 3.989449 7.172350 7.768254 6.382401 7.346025 26 C 4.702340 8.075837 9.103395 7.341869 8.292119 27 C 6.078397 9.161600 10.157026 8.677263 9.634451 28 C 6.764903 9.438990 10.052732 9.151895 10.117766 29 C 6.301485 8.690574 8.869595 8.412639 9.369285 30 C 4.984973 7.537979 7.647062 7.027637 7.982913 31 C 8.198681 10.703588 11.319001 10.583016 11.549215 32 H 7.358402 6.777295 5.287372 4.628120 3.692149 33 H 7.414799 7.303719 2.668113 4.959939 4.646381 34 H 2.935184 2.589152 4.468992 2.439332 2.765475 35 H 6.156485 2.686993 4.499865 6.011494 6.322965 36 H 3.746470 5.605604 3.100964 3.329862 4.066979 37 H 2.445412 6.536559 8.110619 5.261905 6.110524 38 H 4.423786 8.104018 9.429108 7.189783 8.107650 39 H 6.777290 9.939375 11.171140 9.469073 10.413657 40 H 7.129226 9.157447 9.021925 9.036382 9.976010 41 H 4.920210 7.096067 6.724253 6.583798 7.511677 42 H 5.276449 6.509784 2.258748 3.356428 3.550300 43 H 4.720331 6.964692 3.799639 2.590052 2.717236 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188025 6.619973 6.142710 0.000000 10 N 15.690290 14.234339 13.666891 7.617400 0.000000 11 C 1.354849 1.321013 2.088108 7.819762 15.424130 12 C 1.321338 2.198801 1.341661 7.192439 14.598441 13 C 3.609509 2.431493 1.454543 4.894490 12.337369 14 C 4.487998 2.871635 2.438828 3.775486 11.376925 15 C 4.925935 3.716148 3.271732 3.609192 10.993518 16 C 5.567470 4.213562 4.203587 4.023545 11.138008 17 C 6.151801 5.158382 5.132641 4.816344 11.375191 18 C 6.404307 5.818711 5.492181 5.078625 11.234408 19 C 5.611607 5.280353 4.688486 5.040918 11.465573 20 C 4.706007 4.194252 3.474997 4.543022 11.514153 21 C 5.781616 4.333137 3.758425 2.409430 9.954671 22 C 7.088230 5.394843 5.043146 1.300228 8.874959 23 C 9.193348 7.252285 7.176653 2.307780 7.766709 24 C 9.304815 7.565023 7.249220 1.377644 6.863800 25 C 10.633393 8.977550 8.575963 2.459426 5.388839 26 C 11.809312 10.034610 9.737907 3.740651 4.831591 27 C 13.045134 11.337282 10.973672 4.879268 3.508944 28 C 13.220990 11.686593 11.179089 5.072663 2.596050 29 C 12.191759 10.803093 10.192259 4.226009 3.509945 30 C 10.862982 9.428866 8.851606 2.840320 4.833521 31 C 14.583490 13.095666 12.551868 6.477383 1.157842 32 H 2.150951 2.100884 3.128705 8.576340 16.185358 33 H 2.151938 3.226383 2.129342 7.331543 14.509843 34 H 5.894308 4.218064 4.477549 4.119731 11.225370 35 H 7.448499 6.903184 6.570963 5.474390 10.937267 36 H 6.026706 4.879625 4.034412 2.564799 9.715334 37 H 10.052092 8.029077 8.068971 3.350892 7.730580 38 H 11.846409 9.943387 9.782248 4.094709 5.635357 39 H 13.955865 12.175949 11.877076 5.844904 3.487276 40 H 12.514660 11.283035 10.572282 4.860806 3.489032 41 H 10.086269 8.803272 8.125969 2.466299 5.652424 42 H 3.931494 3.305283 2.069411 4.941666 12.123992 43 H 4.147416 2.789988 2.085688 5.107596 12.423539 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062560 3.620621 1.516421 0.000000 15 C 4.651649 4.123921 2.679834 1.556809 0.000000 16 C 5.054759 5.058670 3.892843 2.587049 1.483644 17 C 5.768372 5.749582 4.984891 3.820854 2.456185 18 C 6.323588 5.872456 5.296600 4.363460 2.818345 19 C 5.754429 4.921017 4.476761 3.858976 2.417107 20 C 4.815770 3.857235 3.150638 2.663621 1.473781 21 C 5.482133 4.792823 2.596565 1.471410 1.575565 22 C 6.616657 6.176481 3.879162 2.616941 2.673204 23 C 8.507460 8.404666 6.080721 4.784809 4.870149 24 C 8.802688 8.378497 6.030827 4.829511 4.729996 25 C 10.203434 9.648877 7.307360 6.184195 5.974186 26 C 11.285933 10.868877 8.483733 7.328114 7.195638 27 C 12.579607 12.061617 9.688014 8.579704 8.374950 28 C 12.891493 12.166957 9.866486 8.845753 8.518950 29 C 11.965867 11.099472 8.883870 7.933783 7.525701 30 C 10.599849 9.794764 7.556441 6.562999 6.190464 31 C 14.291723 13.506374 11.228332 10.243972 9.882109 32 H 1.080276 3.135951 4.463153 4.879592 5.419890 33 H 3.151397 1.080335 2.874136 4.065708 4.433490 34 H 5.149539 5.491366 4.171492 2.767696 2.225736 35 H 7.391326 6.921468 6.321632 5.349447 3.795241 36 H 5.952335 4.887300 2.759250 2.183888 2.210241 37 H 9.278937 9.327624 7.024234 5.724510 5.841903 38 H 11.210049 10.980671 8.580050 7.379472 7.366651 39 H 13.431722 13.001141 10.602653 9.474140 9.315729 40 H 12.398635 11.382403 9.272071 8.418287 7.928005 41 H 9.924895 8.984280 6.846233 5.938457 5.481038 42 H 4.144444 2.665437 1.087237 2.176437 2.903289 43 H 3.897869 3.170893 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636337 3.729873 4.052065 3.624836 2.650159 22 C 3.092653 4.135007 4.649189 4.579702 3.878132 23 C 4.718188 5.569388 6.306997 6.611230 6.137373 24 C 4.833681 5.573174 6.001662 6.182328 5.779591 25 C 6.094649 6.660914 6.900931 7.105794 6.849896 26 C 7.172715 7.727979 8.082087 8.395384 8.157412 27 C 8.381224 8.833782 9.054994 9.369090 9.222048 28 C 8.656446 9.010069 9.005360 9.230100 9.168005 29 C 7.798003 8.124668 7.972064 8.083547 8.035565 30 C 6.483504 6.908593 6.851658 6.937788 6.793225 31 C 10.024028 10.306571 10.218792 10.447889 10.453110 32 H 5.582321 6.220283 6.902663 6.486628 5.656824 33 H 5.540278 6.146060 6.023117 4.903351 3.887706 34 H 1.082934 2.109717 3.401741 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478588 4.385023 4.368143 3.693204 2.727979 37 H 5.536802 6.330100 7.157608 7.569110 7.140502 38 H 7.225903 7.855965 8.393574 8.769912 8.468436 39 H 9.246928 9.701271 9.994721 10.366081 10.219147 40 H 8.292927 8.531343 8.197529 8.227260 8.255062 41 H 5.928115 6.327303 6.119229 6.070571 5.927817 42 H 4.310610 5.248961 5.263815 4.244436 2.945130 43 H 4.673817 5.869448 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282928 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127003 4.131785 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309956 7.333517 9.053358 9.471154 10.902306 33 H 5.002894 6.454110 8.788209 8.598634 9.772785 34 H 2.964923 3.067697 4.270511 4.687948 6.036484 35 H 4.858419 5.260340 6.671347 6.278286 6.992141 36 H 1.085505 2.130842 4.485785 3.910166 4.942614 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292705 4.840153 2.723307 2.734310 2.161994 39 H 8.227900 6.868876 5.068889 4.654642 3.406432 40 H 6.951290 6.156307 5.896651 4.634809 3.406415 41 H 4.470463 3.733066 4.038157 2.675449 2.146506 42 H 2.751655 4.144000 6.479123 6.199317 7.343161 43 H 3.081661 4.108577 6.086782 6.124499 7.397232 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.922997 13.244599 13.629695 12.757661 11.381142 33 H 11.050517 12.173478 12.159553 11.018960 9.769893 34 H 6.968384 8.247910 8.695360 7.980232 6.649353 35 H 8.122205 8.978974 8.848349 7.833022 6.838969 36 H 6.261121 7.325520 7.309324 6.224362 4.934110 37 H 2.912920 4.246633 5.282463 5.310201 4.312057 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407643 3.874556 40 H 3.873875 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601380 9.716051 9.741277 8.657739 7.390711 43 H 8.486359 9.700940 9.954405 9.052028 7.739491 31 32 33 34 35 31 C 0.000000 32 H 15.043790 0.000000 33 H 13.450382 4.167248 0.000000 34 H 10.092819 5.545532 6.112572 0.000000 35 H 9.976150 7.940884 7.014297 4.185935 0.000000 36 H 8.628592 6.877390 4.862730 3.975741 5.102251 37 H 6.624868 9.745702 9.765955 4.961045 7.463599 38 H 4.587227 11.773286 11.260098 6.861034 8.498114 39 H 2.673160 14.057180 13.151634 9.032890 9.902160 40 H 2.673733 13.235315 11.204434 8.595505 7.992909 41 H 4.601418 10.754035 8.888966 6.245437 6.144750 42 H 11.049371 5.193821 2.567972 4.796049 6.230218 43 H 11.315252 4.804208 3.524001 4.760387 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610022 2.252479 0.000000 39 H 8.324513 4.699807 2.461204 0.000000 40 H 6.547602 6.332083 4.958370 4.300148 0.000000 41 H 4.131955 4.784580 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828695 10.682538 8.926447 43 H 3.233019 6.967313 8.513386 10.567622 9.494048 41 42 43 41 H 0.000000 42 H 6.576261 0.000000 43 H 7.116817 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266071 0.0637127 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3979373016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000061 -0.000042 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2298 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1788 1277. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000592 -0.000000222 -0.000000638 2 9 -0.000000315 0.000000260 0.000000422 3 9 -0.000000718 0.000001414 0.000000566 4 8 0.000000175 0.000000761 -0.000000587 5 1 0.000000351 0.000001286 -0.000000830 6 7 -0.000000539 0.000002671 -0.000000149 7 7 -0.000000069 0.000001879 -0.000000769 8 7 0.000000013 0.000001996 -0.000000387 9 7 0.000000181 -0.000000458 -0.000000108 10 7 0.000000358 -0.000003413 0.000000886 11 6 -0.000000112 0.000002518 -0.000000835 12 6 -0.000000726 0.000002607 -0.000000459 13 6 0.000000009 0.000001425 -0.000000429 14 6 0.000000029 0.000000912 -0.000000431 15 6 -0.000000348 0.000000821 0.000000279 16 6 -0.000000102 0.000000423 0.000000131 17 6 -0.000000545 0.000000406 0.000000334 18 6 -0.000000921 0.000000450 0.000000930 19 6 -0.000000870 0.000000601 0.000000923 20 6 -0.000000742 0.000001036 0.000000467 21 6 -0.000000047 0.000000406 -0.000000104 22 6 0.000000156 -0.000000041 -0.000000264 23 6 0.000000558 -0.000001077 -0.000000532 24 6 0.000000497 -0.000001086 -0.000000188 25 6 0.000000381 -0.000001631 -0.000000003 26 6 0.000000602 -0.000002110 0.000000007 27 6 0.000000693 -0.000002748 -0.000000074 28 6 0.000000400 -0.000002386 0.000000520 29 6 0.000000164 -0.000002016 0.000000466 30 6 0.000000138 -0.000001234 0.000000576 31 6 0.000000372 -0.000003094 0.000000495 32 1 -0.000000090 0.000002657 -0.000000764 33 1 -0.000000742 0.000002353 0.000000037 34 1 0.000000079 0.000000461 -0.000000237 35 1 -0.000000948 0.000000088 0.000001160 36 1 -0.000000208 0.000000388 0.000000092 37 1 0.000000971 -0.000001224 -0.000000753 38 1 0.000000973 -0.000001967 -0.000000473 39 1 0.000000938 -0.000002895 -0.000000141 40 1 -0.000000151 -0.000002044 0.000000943 41 1 -0.000000156 -0.000001199 0.000000650 42 1 -0.000000309 0.000001487 -0.000000103 43 1 0.000000027 0.000001538 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000068 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= 1.23D-11 DEPred=-3.57D-11 R=-3.44D-01 Trust test=-3.44D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.77818820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48592 0.51408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 0.00000 0.00000 -0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 -0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 0.00000 -0.00000 0.00000 -0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 0.00000 2.51430 R32 2.79231 0.00000 -0.00000 0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 -0.00000 0.00000 2.58527 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 -0.00000 0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 0.00000 1.87058 A3 1.79451 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0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13498 0.00000 0.00000 -0.00000 0.00000 3.13498 D94 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 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=-2.243103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602498 5.320573 7.275793 2 9 0 -1.119150 7.952049 3.828818 3 9 0 3.884866 9.618818 3.853076 4 8 0 3.103390 5.632184 4.900493 5 1 0 3.261702 5.388480 3.966741 6 7 0 5.284387 7.423986 0.958188 7 7 0 4.383069 6.024219 2.473700 8 7 0 4.961322 7.076812 3.091388 9 7 0 2.044164 7.546155 8.476812 10 7 0 -0.357460 9.391275 15.466268 11 6 0 4.599603 6.279328 1.195769 12 6 0 5.489948 7.900225 2.173456 13 6 0 4.931849 7.178728 4.542058 14 6 0 3.527094 6.935590 5.058856 15 6 0 2.413302 8.014037 4.917161 16 6 0 1.054582 7.524851 4.576905 17 6 0 0.110756 8.382454 4.145543 18 6 0 0.345749 9.813707 4.261812 19 6 0 1.634896 10.188165 4.203257 20 6 0 2.660079 9.353688 4.354610 21 6 0 3.056722 7.588218 6.290877 22 6 0 2.273430 6.928331 7.355953 23 6 0 0.972440 5.537698 8.855439 24 6 0 1.307101 6.770667 9.344717 25 6 0 0.949172 7.317499 10.667128 26 6 0 0.335758 6.520321 11.642482 27 6 0 -0.003990 7.049145 12.877413 28 6 0 0.273110 8.393235 13.154175 29 6 0 0.890726 9.198543 12.191425 30 6 0 1.224862 8.659429 10.958100 31 6 0 -0.076184 8.946304 14.435015 32 1 0 4.250924 5.616895 0.416922 33 1 0 5.997910 8.817127 2.434967 34 1 0 0.823176 6.473133 4.691306 35 1 0 -0.477162 10.450444 4.581013 36 1 0 3.682841 8.380602 6.688902 37 1 0 0.394908 4.755515 9.325787 38 1 0 0.127456 5.474639 11.443573 39 1 0 -0.477834 6.429104 13.629928 40 1 0 1.103596 10.238295 12.413202 41 1 0 1.703005 9.273217 10.204098 42 1 0 5.311362 8.158849 4.820299 43 1 0 5.575027 6.403466 4.967572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949714 5.274361 0.000000 4 O 2.826982 4.935595 4.195359 0.000000 5 H 3.702350 5.077674 4.277501 0.977930 0.000000 6 N 7.608731 7.037375 3.893113 4.848616 4.157635 7 N 5.593459 5.985590 3.882271 2.771388 1.972511 8 N 5.645823 6.187244 2.863690 2.968455 2.550572 9 N 2.567242 5.636945 5.391015 4.192291 5.145746 10 N 9.353926 11.750821 12.365894 11.736433 12.702749 11 C 6.846060 6.514221 4.327162 4.047522 3.203416 12 C 6.913806 6.813448 2.889805 4.275091 3.806549 13 C 4.691549 6.141769 2.743156 2.421475 2.515029 14 C 3.350695 4.912613 2.963379 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479863 2.918327 16 C 3.527470 2.338213 3.594320 2.807937 3.131735 17 C 4.625891 1.340982 3.982215 4.133980 4.350208 18 C 5.554435 2.408150 3.567968 5.049518 5.307776 19 C 5.756299 3.567239 2.347157 4.837311 5.073403 20 C 5.090953 4.064926 1.349790 3.787362 4.029302 21 C 2.868282 4.861277 3.279029 2.400295 3.206629 22 C 1.743978 4.999827 4.701658 2.897950 3.851569 23 C 1.714468 5.955733 7.082471 4.493493 5.400219 24 C 2.543713 6.140643 6.701862 4.926857 5.886725 25 C 3.989449 7.172384 7.768247 6.382399 7.346026 26 C 4.702340 8.075887 9.103389 7.341866 8.292118 27 C 6.078397 9.161653 10.157021 8.677260 9.634450 28 C 6.764902 9.439032 10.052725 9.151894 10.117766 29 C 6.301484 8.690601 8.869587 8.412639 9.369287 30 C 4.984973 7.538000 7.647053 7.027637 7.982915 31 C 8.198680 10.703632 11.318993 10.583014 11.549215 32 H 7.358402 6.777291 5.287396 4.628119 3.692147 33 H 7.414791 7.303678 2.668088 4.959933 4.646374 34 H 2.935185 2.589151 4.468994 2.439330 2.765480 35 H 6.156493 2.686992 4.499865 6.011494 6.322968 36 H 3.746471 5.605609 3.100951 3.329861 4.066978 37 H 2.445412 6.536579 8.110616 5.261906 6.110526 38 H 4.423786 8.104078 9.429103 7.189778 8.107647 39 H 6.777289 9.939437 11.171135 9.469069 10.413655 40 H 7.129226 9.157465 9.021915 9.036383 9.976013 41 H 4.920210 7.096072 6.724242 6.583800 7.511680 42 H 5.276451 6.509783 2.258743 3.356428 3.550297 43 H 4.720332 6.964688 3.799637 2.590052 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619978 6.142709 0.000000 10 N 15.690286 14.234343 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424132 12 C 1.321338 2.198802 1.341661 7.192433 14.598434 13 C 3.609509 2.431492 1.454543 4.894489 12.337364 14 C 4.487994 2.871641 2.438828 3.775486 11.376923 15 C 4.925927 3.716162 3.271734 3.609195 10.993524 16 C 5.567454 4.213573 4.203584 4.023555 11.138026 17 C 6.151776 5.158390 5.132635 4.816362 11.375226 18 C 6.404283 5.818721 5.492176 5.078644 11.234447 19 C 5.611590 5.280366 4.688484 5.040931 11.465598 20 C 4.705999 4.194268 3.474998 4.543025 11.514161 21 C 5.781612 4.333143 3.758426 2.409430 9.954670 22 C 7.088225 5.394848 5.043146 1.300228 8.874959 23 C 9.193343 7.252289 7.176653 2.307781 7.766708 24 C 9.304810 7.565027 7.249219 1.377644 6.863800 25 C 10.633388 8.977554 8.575961 2.459426 5.388838 26 C 11.809305 10.034610 9.737902 3.740649 4.831591 27 C 13.045128 11.337283 10.973667 4.879267 3.508944 28 C 13.220985 11.686597 11.179087 5.072663 2.596050 29 C 12.191757 10.803100 10.192260 4.226010 3.509945 30 C 10.862979 9.428873 8.851608 2.840322 4.833520 31 C 14.583485 13.095670 12.551866 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576343 16.185364 33 H 2.151938 3.226383 2.129342 7.331532 14.509830 34 H 5.894294 4.218073 4.477547 4.119738 11.225385 35 H 7.448474 6.903194 6.570958 5.474415 10.937319 36 H 6.026703 4.879630 4.034413 2.564797 9.715331 37 H 10.052087 8.029081 8.068971 3.350892 7.730578 38 H 11.846400 9.943385 9.782240 4.094707 5.635357 39 H 13.955858 12.175949 11.877069 5.844902 3.487276 40 H 12.514659 11.283043 10.572286 4.860808 3.489032 41 H 10.086268 8.803282 8.125975 2.466303 5.652423 42 H 3.931495 3.305284 2.069411 4.941666 12.123988 43 H 4.147420 2.789980 2.085688 5.107593 12.423528 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620615 1.516421 0.000000 15 C 4.651654 4.123909 2.679836 1.556810 0.000000 16 C 5.054759 5.058651 3.892842 2.587049 1.483643 17 C 5.768367 5.749555 4.984889 3.820854 2.456185 18 C 6.323585 5.872429 5.296600 4.363461 2.818346 19 C 5.754431 4.920994 4.476761 3.858977 2.417107 20 C 4.815779 3.857220 3.150639 2.663621 1.473781 21 C 5.482135 4.792817 2.596566 1.471410 1.575565 22 C 6.616658 6.176475 3.879163 2.616941 2.673205 23 C 8.507460 8.404661 6.080721 4.784810 4.870151 24 C 8.802689 8.378490 6.030825 4.829511 4.730000 25 C 10.203435 9.648870 7.307357 6.184194 5.974191 26 C 11.285933 10.868867 8.483725 7.328111 7.195646 27 C 12.579606 12.061608 9.688006 8.579702 8.374958 28 C 12.891495 12.166949 9.866481 8.845752 8.518956 29 C 11.965870 11.099468 8.883870 7.933784 7.525703 30 C 10.599853 9.794760 7.556443 6.563001 6.190466 31 C 14.291724 13.506367 11.228327 10.243971 9.882115 32 H 1.080276 3.135951 4.463152 4.879595 5.419899 33 H 3.151397 1.080335 2.874137 4.065698 4.433470 34 H 5.149538 5.491350 4.171491 2.767695 2.225735 35 H 7.391322 6.921442 6.321634 5.349449 3.795242 36 H 5.952337 4.887295 2.759250 2.183888 2.210241 37 H 9.278937 9.327619 7.024235 5.724511 5.841906 38 H 11.210046 10.980659 8.580037 7.379467 7.366661 39 H 13.431720 13.001130 10.602641 9.474136 9.315739 40 H 12.398641 11.382401 9.272075 8.418290 7.928006 41 H 9.924900 8.984278 6.846241 5.938461 5.481036 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897866 3.170901 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650158 22 C 3.092658 4.135016 4.649199 4.579709 3.878133 23 C 4.718196 5.569404 6.307012 6.611240 6.137375 24 C 4.833693 5.573195 6.001684 6.182342 5.779595 25 C 6.094663 6.660941 6.900960 7.105812 6.849902 26 C 7.172738 7.728018 8.082128 8.395410 8.157421 27 C 8.381247 8.833823 9.055037 9.369118 9.222058 28 C 8.656463 9.010101 9.005395 9.230123 9.168012 29 C 7.798013 8.124689 7.972088 8.083562 8.035568 30 C 6.483511 6.908609 6.851677 6.937800 6.793227 31 C 10.024045 10.306605 10.218829 10.447913 10.453117 32 H 5.582326 6.220284 6.902667 6.486637 5.656837 33 H 5.540250 6.146022 6.023077 4.903313 3.887678 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478589 4.385028 4.368150 3.693209 2.727977 37 H 5.536810 6.330115 7.157623 7.569119 7.140504 38 H 7.225930 7.856011 8.393620 8.769942 8.468447 39 H 9.246955 9.701318 9.994770 10.366113 10.219159 40 H 8.292932 8.531357 8.197546 8.227270 8.255063 41 H 5.928114 6.327306 6.119235 6.070573 5.927814 42 H 4.310611 5.248961 5.263817 4.244438 2.945132 43 H 4.673816 5.869445 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309959 7.333520 9.053360 9.471157 10.902310 33 H 5.002883 6.454100 8.788201 8.598624 9.772774 34 H 2.964923 3.067700 4.270518 4.687957 6.036495 35 H 4.858427 5.260354 6.671367 6.278314 6.992179 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292702 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951293 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751658 4.144001 6.479123 6.199316 7.343159 43 H 3.081661 4.108576 6.086779 6.124495 7.397225 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923000 13.244602 13.629699 12.757667 11.381148 33 H 11.050503 12.173464 12.159541 11.018951 9.769885 34 H 6.968404 8.247929 8.695373 7.980238 6.649357 35 H 8.122257 8.979030 8.848397 7.833055 6.838996 36 H 6.261116 7.325515 7.309322 6.224363 4.934112 37 H 2.912922 4.246634 5.282461 5.310199 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601372 9.716043 9.741274 8.657741 7.390715 43 H 8.486344 9.700924 9.954395 9.052027 7.739493 31 32 33 34 35 31 C 0.000000 32 H 15.043795 0.000000 33 H 13.450370 4.167248 0.000000 34 H 10.092833 5.545536 6.112548 0.000000 35 H 9.976200 7.940886 7.014257 4.185935 0.000000 36 H 8.628589 6.877393 4.862721 3.975740 5.102261 37 H 6.624866 9.745703 9.765947 4.961052 7.463619 38 H 4.587227 11.773287 11.260082 6.861059 8.498172 39 H 2.673160 14.057182 13.151618 9.032913 9.902224 40 H 2.673733 13.235322 11.204427 8.595507 7.992933 41 H 4.601418 10.754041 8.888960 6.245433 6.144760 42 H 11.049366 5.193823 2.567973 4.796050 6.230223 43 H 11.315242 4.804202 3.524014 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610014 2.252485 0.000000 39 H 8.324506 4.699809 2.461204 0.000000 40 H 6.547605 6.332080 4.958371 4.300149 0.000000 41 H 4.131963 4.784577 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828682 10.682526 8.926453 43 H 3.233020 6.967311 8.513363 10.567601 9.494052 41 42 43 41 H 0.000000 42 H 6.576271 0.000000 43 H 7.116828 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3973663691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000032 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2931 1773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2779 83. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000000311 -0.000000679 2 9 -0.000000252 0.000000226 0.000000472 3 9 -0.000000648 0.000001451 0.000000423 4 8 0.000000310 0.000000949 -0.000000718 5 1 0.000000276 0.000001242 -0.000000813 6 7 -0.000000416 0.000002759 -0.000000292 7 7 -0.000000132 0.000002030 -0.000000719 8 7 -0.000000116 0.000001983 -0.000000474 9 7 0.000000119 -0.000000530 0.000000025 10 7 0.000000338 -0.000003436 0.000000792 11 6 -0.000000209 0.000002471 -0.000000641 12 6 -0.000000569 0.000002385 -0.000000274 13 6 -0.000000156 0.000001471 -0.000000403 14 6 -0.000000077 0.000000799 -0.000000303 15 6 -0.000000104 0.000000752 0.000000194 16 6 -0.000000279 0.000000493 0.000000023 17 6 -0.000000586 0.000000442 0.000000397 18 6 -0.000000688 0.000000456 0.000000940 19 6 -0.000001091 0.000000702 0.000000913 20 6 -0.000000882 0.000000979 0.000000593 21 6 0.000000003 0.000000431 -0.000000210 22 6 0.000000178 -0.000000100 -0.000000196 23 6 0.000000700 -0.000000936 -0.000000570 24 6 0.000000434 -0.000000996 -0.000000182 25 6 0.000000416 -0.000001551 0.000000014 26 6 0.000000716 -0.000001996 -0.000000238 27 6 0.000000634 -0.000002669 -0.000000026 28 6 0.000000400 -0.000002555 0.000000366 29 6 0.000000192 -0.000001963 0.000000514 30 6 0.000000136 -0.000001609 0.000000404 31 6 0.000000298 -0.000002931 0.000000926 32 1 -0.000000126 0.000002648 -0.000000837 33 1 -0.000000703 0.000002384 0.000000048 34 1 0.000000075 0.000000344 -0.000000239 35 1 -0.000000898 0.000000042 0.000001171 36 1 -0.000000214 0.000000448 0.000000144 37 1 0.000000957 -0.000001220 -0.000000764 38 1 0.000000933 -0.000001975 -0.000000497 39 1 0.000000880 -0.000002855 -0.000000113 40 1 -0.000000130 -0.000002040 0.000001004 41 1 -0.000000097 -0.000001207 0.000000624 42 1 -0.000000332 0.000001488 -0.000000101 43 1 0.000000111 0.000001501 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000050 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= -1.36D-11 DEPred=-2.24D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.03089151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52179 0.47821 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 -0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 0.00000 2.06644 R21 2.94194 0.00000 -0.00000 0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 -0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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0.00732 0.00000 -0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 -0.00000 -0.00000 -0.00000 -3.12486 D93 3.13498 -0.00000 -0.00000 0.00000 0.00000 3.13498 D94 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.077836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602502 5.320572 7.275794 2 9 0 -1.119154 7.952041 3.828824 3 9 0 3.884856 9.618819 3.853067 4 8 0 3.103393 5.632184 4.900493 5 1 0 3.261705 5.388480 3.966741 6 7 0 5.284395 7.423984 0.958188 7 7 0 4.383069 6.024222 2.473700 8 7 0 4.961324 7.076815 3.091388 9 7 0 2.044163 7.546156 8.476811 10 7 0 -0.357459 9.391277 15.466268 11 6 0 4.599607 6.279328 1.195769 12 6 0 5.489953 7.900226 2.173455 13 6 0 4.931849 7.178734 4.542057 14 6 0 3.527094 6.935592 5.058855 15 6 0 2.413300 8.014036 4.917160 16 6 0 1.054580 7.524847 4.576906 17 6 0 0.110751 8.382448 4.145547 18 6 0 0.345741 9.813702 4.261817 19 6 0 1.634887 10.188162 4.203259 20 6 0 2.660073 9.353688 4.354607 21 6 0 3.056721 7.588219 6.290876 22 6 0 2.273430 6.928332 7.355952 23 6 0 0.972444 5.537697 8.855440 24 6 0 1.307102 6.770667 9.344717 25 6 0 0.949173 7.317500 10.667128 26 6 0 0.335743 6.520326 11.642476 27 6 0 -0.004005 7.049150 12.877406 28 6 0 0.273111 8.393236 13.154175 29 6 0 0.890743 9.198539 12.191431 30 6 0 1.224879 8.659425 10.958106 31 6 0 -0.076183 8.946306 14.435014 32 1 0 4.250930 5.616894 0.416922 33 1 0 5.997916 8.817127 2.434967 34 1 0 0.823176 6.473128 4.691306 35 1 0 -0.477171 10.450437 4.581021 36 1 0 3.682838 8.380604 6.688900 37 1 0 0.394915 4.755512 9.325790 38 1 0 0.127426 5.474648 11.443562 39 1 0 -0.477862 6.429113 13.629917 40 1 0 1.103626 10.238287 12.413212 41 1 0 1.703034 9.273209 10.204108 42 1 0 5.311357 8.158857 4.820297 43 1 0 5.575029 6.403474 4.967573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949717 5.274359 0.000000 4 O 2.826982 4.935597 4.195360 0.000000 5 H 3.702350 5.077676 4.277500 0.977930 0.000000 6 N 7.608734 7.037389 3.893114 4.848617 4.157637 7 N 5.593459 5.985592 3.882267 2.771388 1.972510 8 N 5.645824 6.187249 2.863690 2.968456 2.550573 9 N 2.567242 5.636941 5.391019 4.192291 5.145746 10 N 9.353927 11.750816 12.365898 11.736433 12.702750 11 C 6.846062 6.514229 4.327159 4.047522 3.203417 12 C 6.913809 6.813459 2.889809 4.275093 3.806551 13 C 4.691549 6.141770 2.743158 2.421475 2.515030 14 C 3.350696 4.912613 2.963381 1.379664 1.912249 15 C 3.670871 3.696830 2.423448 2.479864 2.918327 16 C 3.527470 2.338213 3.594319 2.807938 3.131735 17 C 4.625890 1.340982 3.982214 4.133981 4.350210 18 C 5.554433 2.408150 3.567968 5.049519 5.307778 19 C 5.756297 3.567238 2.347157 4.837311 5.073403 20 C 5.090954 4.064926 1.349790 3.787362 4.029302 21 C 2.868282 4.861276 3.279032 2.400295 3.206629 22 C 1.743979 4.999825 4.701662 2.897951 3.851569 23 C 1.714468 5.955730 7.082474 4.493493 5.400219 24 C 2.543713 6.140638 6.701865 4.926858 5.886725 25 C 3.989449 7.172379 7.768251 6.382400 7.346027 26 C 4.702340 8.075871 9.103393 7.341867 8.292119 27 C 6.078397 9.161638 10.157024 8.677261 9.634451 28 C 6.764903 9.439027 10.052729 9.151894 10.117766 29 C 6.301485 8.690607 8.869592 8.412638 9.369286 30 C 4.984973 7.538007 7.647058 7.027637 7.982915 31 C 8.198681 10.703627 11.318998 10.583015 11.549215 32 H 7.358404 6.777299 5.287391 4.628119 3.692148 33 H 7.414794 7.303692 2.668097 4.959935 4.646376 34 H 2.935185 2.589152 4.468993 2.439331 2.765480 35 H 6.156489 2.686992 4.499865 6.011494 6.322969 36 H 3.746471 5.605608 3.100957 3.329861 4.066978 37 H 2.445412 6.536577 8.110618 5.261906 6.110527 38 H 4.423786 8.104053 9.429106 7.189781 8.107650 39 H 6.777289 9.939416 11.171138 9.469071 10.413657 40 H 7.129226 9.157478 9.021921 9.036382 9.976012 41 H 4.920210 7.096090 6.724248 6.583798 7.511679 42 H 5.276450 6.509783 2.258745 3.356428 3.550298 43 H 4.720332 6.964689 3.799638 2.590053 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619977 6.142710 0.000000 10 N 15.690288 14.234342 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424133 12 C 1.321338 2.198802 1.341661 7.192435 14.598436 13 C 3.609509 2.431492 1.454543 4.894488 12.337362 14 C 4.487996 2.871639 2.438829 3.775486 11.376923 15 C 4.925933 3.716160 3.271735 3.609194 10.993524 16 C 5.567462 4.213572 4.203587 4.023554 11.138026 17 C 6.151789 5.158392 5.132639 4.816359 11.375222 18 C 6.404297 5.818723 5.492181 5.078639 11.234441 19 C 5.611602 5.280366 4.688487 5.040927 11.465594 20 C 4.706006 4.194266 3.475000 4.543025 11.514161 21 C 5.781614 4.333141 3.758426 2.409430 9.954670 22 C 7.088228 5.394847 5.043147 1.300228 8.874959 23 C 9.193346 7.252288 7.176653 2.307780 7.766708 24 C 9.304813 7.565026 7.249219 1.377644 6.863800 25 C 10.633391 8.977554 8.575962 2.459426 5.388839 26 C 11.809309 10.034611 9.737905 3.740650 4.831591 27 C 13.045131 11.337284 10.973669 4.879268 3.508945 28 C 13.220988 11.686596 11.179087 5.072663 2.596050 29 C 12.191758 10.803098 10.192258 4.226009 3.509945 30 C 10.862981 9.428871 8.851606 2.840321 4.833521 31 C 14.583488 13.095669 12.551866 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576344 16.185365 33 H 2.151938 3.226383 2.129342 7.331535 14.509833 34 H 5.894300 4.218072 4.477548 4.119738 11.225386 35 H 7.448489 6.903196 6.570963 5.474409 10.937310 36 H 6.026705 4.879628 4.034413 2.564797 9.715330 37 H 10.052090 8.029080 8.068971 3.350892 7.730579 38 H 11.846405 9.943387 9.782245 4.094709 5.635358 39 H 13.955862 12.175950 11.877072 5.844903 3.487277 40 H 12.514660 11.283040 10.572282 4.860806 3.489032 41 H 10.086269 8.803278 8.125970 2.466300 5.652424 42 H 3.931495 3.305283 2.069411 4.941665 12.123986 43 H 4.147418 2.789982 2.085688 5.107591 12.423525 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620617 1.516421 0.000000 15 C 4.651656 4.123914 2.679836 1.556810 0.000000 16 C 5.054763 5.058658 3.892842 2.587049 1.483644 17 C 5.768374 5.749565 4.984890 3.820854 2.456185 18 C 6.323593 5.872441 5.296600 4.363461 2.818346 19 C 5.754437 4.921004 4.476762 3.858977 2.417107 20 C 4.815781 3.857227 3.150639 2.663621 1.473781 21 C 5.482136 4.792819 2.596565 1.471410 1.575565 22 C 6.616659 6.176478 3.879162 2.616941 2.673205 23 C 8.507462 8.404663 6.080721 4.784810 4.870151 24 C 8.802690 8.378493 6.030825 4.829511 4.730000 25 C 10.203437 9.648872 7.307356 6.184194 5.974191 26 C 11.285934 10.868871 8.483728 7.328113 7.195644 27 C 12.579608 12.061612 9.688008 8.579703 8.374956 28 C 12.891496 12.166951 9.866480 8.845752 8.518956 29 C 11.965870 11.099468 8.883866 7.933783 7.525705 30 C 10.599853 9.794761 7.556438 6.562999 6.190468 31 C 14.291725 13.506369 11.228326 10.243971 9.882115 32 H 1.080276 3.135951 4.463153 4.879595 5.419900 33 H 3.151397 1.080335 2.874137 4.065702 4.433477 34 H 5.149541 5.491355 4.171492 2.767695 2.225735 35 H 7.391330 6.921453 6.321634 5.349449 3.795242 36 H 5.952338 4.887297 2.759249 2.183888 2.210241 37 H 9.278938 9.327622 7.024234 5.724511 5.841906 38 H 11.210048 10.980665 8.580044 7.379470 7.366656 39 H 13.431722 13.001135 10.602646 9.474138 9.315735 40 H 12.398640 11.382399 9.272068 8.418287 7.928009 41 H 9.924900 8.984277 6.846232 5.938458 5.481041 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897867 3.170899 1.093514 2.117904 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361431 1.330511 0.000000 21 C 2.636338 3.729876 4.052069 3.624839 2.650159 22 C 3.092657 4.135014 4.649196 4.579706 3.878133 23 C 4.718196 5.569401 6.307008 6.611237 6.137375 24 C 4.833692 5.573191 6.001679 6.182338 5.779595 25 C 6.094662 6.660937 6.900954 7.105808 6.849902 26 C 7.172731 7.728006 8.082114 8.395401 8.157418 27 C 8.381241 8.833811 9.055024 9.369109 9.222055 28 C 8.656462 9.010098 9.005389 9.230119 9.168012 29 C 7.798017 8.124693 7.972091 8.083563 8.035571 30 C 6.483516 6.908615 6.851681 6.937803 6.793230 31 C 10.024045 10.306601 10.218823 10.447909 10.453117 32 H 5.582330 6.220290 6.902674 6.486641 5.656838 33 H 5.540259 6.146035 6.023091 4.903327 3.887688 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385027 4.368149 3.693208 2.727978 37 H 5.536810 6.330113 7.157620 7.569117 7.140505 38 H 7.225918 7.855992 8.393600 8.769928 8.468443 39 H 9.246946 9.701302 9.994752 10.366100 10.219155 40 H 8.292940 8.531367 8.197555 8.227277 8.255068 41 H 5.928125 6.327321 6.119249 6.070583 5.927821 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333520 9.053361 9.471158 10.902311 33 H 5.002887 6.454103 8.788204 8.598627 9.772777 34 H 2.964924 3.067701 4.270519 4.687957 6.036496 35 H 4.858424 5.260349 6.671361 6.278307 6.992170 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951291 6.156307 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751656 4.144000 6.479122 6.199315 7.343158 43 H 3.081660 4.108575 6.086778 6.124493 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244603 13.629700 12.757668 11.381148 33 H 11.050508 12.173469 12.159544 11.018951 9.769886 34 H 6.968399 8.247925 8.695374 7.980244 6.649364 35 H 8.122238 8.979011 8.848388 7.833057 6.839000 36 H 6.261118 7.325516 7.309321 6.224360 4.934108 37 H 2.912920 4.246633 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716045 9.741272 8.657735 7.390708 43 H 8.486348 9.700927 9.954393 9.052019 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043796 0.000000 33 H 13.450372 4.167248 0.000000 34 H 10.092835 5.545538 6.112555 0.000000 35 H 9.976191 7.940894 7.014272 4.185935 0.000000 36 H 8.628589 6.877393 4.862725 3.975741 5.102259 37 H 6.624867 9.745704 9.765950 4.961053 7.463614 38 H 4.587227 11.773288 11.260089 6.861049 8.498146 39 H 2.673161 14.057183 13.151624 9.032906 9.902200 40 H 2.673733 13.235323 11.204426 8.595517 7.992943 41 H 4.601418 10.754042 8.888959 6.245445 6.144776 42 H 11.049364 5.193822 2.567973 4.796049 6.230221 43 H 11.315239 4.804204 3.524011 4.760386 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610018 2.252480 0.000000 39 H 8.324509 4.699807 2.461203 0.000000 40 H 6.547600 6.332083 4.958371 4.300149 0.000000 41 H 4.131955 4.784579 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828689 10.682531 8.926443 43 H 3.233017 6.967310 8.513373 10.567608 9.494039 41 42 43 41 H 0.000000 42 H 6.576260 0.000000 43 H 7.116813 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266063 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972037511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000012 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1231 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2110 375. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000615 -0.000000225 -0.000000724 2 9 -0.000000451 0.000000164 0.000000384 3 9 -0.000000888 0.000001387 0.000000570 4 8 0.000000259 0.000000877 -0.000000709 5 1 0.000000288 0.000001236 -0.000000854 6 7 -0.000000624 0.000002759 -0.000000359 7 7 0.000000119 0.000001910 -0.000000695 8 7 -0.000000350 0.000001989 -0.000000398 9 7 0.000000177 -0.000000568 -0.000000014 10 7 0.000000347 -0.000003435 0.000000835 11 6 -0.000000188 0.000002558 -0.000000648 12 6 -0.000000425 0.000002317 -0.000000237 13 6 -0.000000146 0.000001491 -0.000000406 14 6 0.000000012 0.000001025 -0.000000330 15 6 -0.000000365 0.000000732 0.000000050 16 6 -0.000000155 0.000000468 0.000000126 17 6 -0.000000408 0.000000332 0.000000519 18 6 -0.000000858 0.000000384 0.000000828 19 6 -0.000000749 0.000000778 0.000000909 20 6 -0.000000579 0.000000968 0.000000496 21 6 -0.000000093 0.000000425 -0.000000020 22 6 0.000000229 -0.000000132 -0.000000236 23 6 0.000000708 -0.000000934 -0.000000543 24 6 0.000000404 -0.000001001 -0.000000195 25 6 0.000000414 -0.000001526 0.000000027 26 6 0.000000721 -0.000002000 -0.000000169 27 6 0.000000720 -0.000002457 0.000000045 28 6 0.000000381 -0.000002521 0.000000440 29 6 0.000000047 -0.000002072 0.000000672 30 6 0.000000093 -0.000001557 0.000000448 31 6 0.000000379 -0.000003052 0.000000592 32 1 -0.000000103 0.000002656 -0.000000835 33 1 -0.000000731 0.000002441 0.000000041 34 1 0.000000078 0.000000413 -0.000000237 35 1 -0.000000973 0.000000141 0.000001205 36 1 -0.000000220 0.000000447 0.000000099 37 1 0.000000932 -0.000001244 -0.000000764 38 1 0.000000967 -0.000002006 -0.000000499 39 1 0.000000940 -0.000002867 -0.000000129 40 1 -0.000000169 -0.000002077 0.000000958 41 1 -0.000000134 -0.000001190 0.000000587 42 1 -0.000000342 0.000001472 -0.000000113 43 1 0.000000119 0.000001490 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000036 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= 1.68D-11 DEPred=-1.08D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.44198885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 -0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 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-0.00580 D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.253480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602484 5.320579 7.275789 2 9 0 -1.119142 7.952060 3.828792 3 9 0 3.884879 9.618820 3.853092 4 8 0 3.103381 5.632186 4.900494 5 1 0 3.261701 5.388479 3.966743 6 7 0 5.284378 7.423984 0.958192 7 7 0 4.383080 6.024206 2.473707 8 7 0 4.961323 7.076807 3.091393 9 7 0 2.044159 7.546157 8.476812 10 7 0 -0.357447 9.391266 15.466278 11 6 0 4.599607 6.279318 1.195774 12 6 0 5.489937 7.900226 2.173459 13 6 0 4.931848 7.178724 4.542062 14 6 0 3.527091 6.935591 5.058858 15 6 0 2.413302 8.014041 4.917161 16 6 0 1.054583 7.524859 4.576898 17 6 0 0.110762 8.382463 4.145525 18 6 0 0.345758 9.813715 4.261791 19 6 0 1.634907 10.188171 4.203247 20 6 0 2.660086 9.353692 4.354611 21 6 0 3.056717 7.588220 6.290878 22 6 0 2.273422 6.928334 7.355952 23 6 0 0.972428 5.537703 8.855437 24 6 0 1.307094 6.770669 9.344716 25 6 0 0.949169 7.317499 10.667130 26 6 0 0.335779 6.520313 11.642493 27 6 0 -0.003966 7.049134 12.877425 28 6 0 0.273115 8.393230 13.154181 29 6 0 0.890708 9.198545 12.191423 30 6 0 1.224841 8.659434 10.958096 31 6 0 -0.076174 8.946297 14.435023 32 1 0 4.250934 5.616881 0.416928 33 1 0 5.997890 8.817133 2.434969 34 1 0 0.823172 6.473142 4.691301 35 1 0 -0.477155 10.450456 4.580984 36 1 0 3.682838 8.380601 6.688904 37 1 0 0.394892 4.755522 9.325783 38 1 0 0.127494 5.474627 11.443589 39 1 0 -0.477790 6.429087 13.629947 40 1 0 1.103564 10.238302 12.413194 41 1 0 1.702967 9.273228 10.204087 42 1 0 5.311364 8.158843 4.820304 43 1 0 5.575022 6.403458 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119934 0.000000 3 F 5.949711 5.274363 0.000000 4 O 2.826981 4.935592 4.195359 0.000000 5 H 3.702350 5.077672 4.277505 0.977930 0.000000 6 N 7.608725 7.037349 3.893116 4.848611 4.157630 7 N 5.593461 5.985593 3.882287 2.771390 1.972511 8 N 5.645822 6.187235 2.863695 2.968454 2.550569 9 N 2.567242 5.636961 5.391008 4.192289 5.145746 10 N 9.353926 11.750855 12.365888 11.736431 12.702749 11 C 6.846058 6.514210 4.327175 4.047520 3.203413 12 C 6.913801 6.813424 2.889800 4.275087 3.806544 13 C 4.691549 6.141765 2.743154 2.421475 2.515026 14 C 3.350695 4.912612 2.963377 1.379664 1.912250 15 C 3.670871 3.696830 2.423447 2.479864 2.918330 16 C 3.527472 2.338214 3.594321 2.807935 3.131737 17 C 4.625896 1.340982 3.982217 4.133978 4.350209 18 C 5.554441 2.408149 3.567969 5.049517 5.307776 19 C 5.756303 3.567239 2.347157 4.837310 5.073405 20 C 5.090953 4.064926 1.349790 3.787361 4.029304 21 C 2.868282 4.861280 3.279022 2.400294 3.206630 22 C 1.743978 4.999836 4.701652 2.897949 3.851569 23 C 1.714468 5.955749 7.082467 4.493492 5.400219 24 C 2.543713 6.140662 6.701856 4.926856 5.886725 25 C 3.989449 7.172409 7.768241 6.382398 7.346026 26 C 4.702340 8.075928 9.103385 7.341862 8.292116 27 C 6.078396 9.161695 10.157016 8.677256 9.634448 28 C 6.764902 9.439062 10.052719 9.151892 10.117766 29 C 6.301484 8.690617 8.869580 8.412639 9.369288 30 C 4.984973 7.538012 7.647045 7.027638 7.982917 31 C 8.198680 10.703664 11.318988 10.583012 11.549214 32 H 7.358401 6.777285 5.287413 4.628117 3.692145 33 H 7.414784 7.303646 2.668069 4.959927 4.646368 34 H 2.935184 2.589151 4.468997 2.439328 2.765483 35 H 6.156501 2.686992 4.499865 6.011493 6.322969 36 H 3.746471 5.605613 3.100940 3.329860 4.066978 37 H 2.445413 6.536595 8.110612 5.261905 6.110527 38 H 4.423785 8.104129 9.429099 7.189772 8.107644 39 H 6.777289 9.939488 11.171131 9.469065 10.413653 40 H 7.129225 9.157472 9.021908 9.036385 9.976015 41 H 4.920209 7.096068 6.724233 6.583802 7.511683 42 H 5.276452 6.509782 2.258737 3.356428 3.550296 43 H 4.720331 6.964684 3.799633 2.590051 2.717223 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619982 6.142709 0.000000 10 N 15.690282 14.234346 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192428 14.598430 13 C 3.609509 2.431491 1.454543 4.894488 12.337361 14 C 4.487990 2.871645 2.438828 3.775485 11.376922 15 C 4.925920 3.716173 3.271735 3.609196 10.993528 16 C 5.567439 4.213581 4.203581 4.023561 11.138038 17 C 6.151754 5.158396 5.132628 4.816376 11.375251 18 C 6.404261 5.818728 5.492171 5.078660 11.234477 19 C 5.611573 5.280376 4.688481 5.040941 11.465618 20 C 4.705991 4.194280 3.474999 4.543027 11.514168 21 C 5.781607 4.333148 3.758426 2.409430 9.954671 22 C 7.088220 5.394852 5.043146 1.300228 8.874958 23 C 9.193337 7.252290 7.176652 2.307781 7.766707 24 C 9.304805 7.565030 7.249218 1.377644 6.863799 25 C 10.633384 8.977557 8.575960 2.459426 5.388838 26 C 11.809299 10.034610 9.737897 3.740648 4.831591 27 C 13.045122 11.337284 10.973663 4.879266 3.508944 28 C 13.220981 11.686600 11.179086 5.072663 2.596050 29 C 12.191755 10.803106 10.192263 4.226011 3.509944 30 C 10.862977 9.428879 8.851611 2.840324 4.833520 31 C 14.583482 13.095673 12.551865 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576345 16.185366 33 H 2.151938 3.226384 2.129343 7.331524 14.509823 34 H 5.894282 4.218081 4.477545 4.119741 11.225393 35 H 7.448451 6.903201 6.570953 5.474436 10.937360 36 H 6.026700 4.879634 4.034413 2.564797 9.715330 37 H 10.052082 8.029082 8.068970 3.350892 7.730577 38 H 11.846391 9.943381 9.782231 4.094704 5.635358 39 H 13.955851 12.175947 11.877062 5.844901 3.487277 40 H 12.514659 11.283051 10.572291 4.860809 3.489031 41 H 10.086268 8.803291 8.125981 2.466306 5.652423 42 H 3.931496 3.305284 2.069412 4.941666 12.123986 43 H 4.147423 2.789973 2.085687 5.107591 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062561 3.620610 1.516422 0.000000 15 C 4.651657 4.123899 2.679838 1.556811 0.000000 16 C 5.054757 5.058635 3.892841 2.587048 1.483643 17 C 5.768360 5.749532 4.984887 3.820853 2.456185 18 C 6.323579 5.872406 5.296599 4.363461 2.818346 19 C 5.754430 4.920975 4.476761 3.858978 2.417108 20 C 4.815783 3.857207 3.150639 2.663621 1.473780 21 C 5.482136 4.792812 2.596567 1.471410 1.575565 22 C 6.616657 6.176470 3.879163 2.616941 2.673206 23 C 8.507459 8.404656 6.080720 4.784810 4.870153 24 C 8.802689 8.378485 6.030824 4.829510 4.730002 25 C 10.203435 9.648865 7.307355 6.184193 5.974194 26 C 11.285931 10.868859 8.483718 7.328108 7.195652 27 C 12.579605 12.061601 9.687999 8.579699 8.374964 28 C 12.891495 12.166945 9.866479 8.845751 8.518960 29 C 11.965872 11.099466 8.883874 7.933786 7.525704 30 C 10.599855 9.794759 7.556447 6.563002 6.190466 31 C 14.291725 13.506362 11.228325 10.243970 9.882120 32 H 1.080276 3.135951 4.463152 4.879596 5.419904 33 H 3.151397 1.080335 2.874139 4.065691 4.433453 34 H 5.149537 5.491338 4.171491 2.767694 2.225735 35 H 7.391315 6.921419 6.321634 5.349451 3.795243 36 H 5.952338 4.887291 2.759251 2.183887 2.210240 37 H 9.278935 9.327615 7.024234 5.724511 5.841907 38 H 11.210041 10.980648 8.580025 7.379462 7.366668 39 H 13.431718 13.001121 10.602631 9.474132 9.315746 40 H 12.398644 11.382401 9.272082 8.418292 7.928005 41 H 9.924904 8.984280 6.846251 5.938464 5.481033 42 H 4.144445 2.665439 1.087237 2.176438 2.903294 43 H 3.897864 3.170907 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729881 4.052076 3.624844 2.650158 22 C 3.092661 4.135024 4.649209 4.579715 3.878133 23 C 4.718202 5.569416 6.307026 6.611249 6.137377 24 C 4.833700 5.573211 6.001702 6.182353 5.779597 25 C 6.094673 6.660961 6.900983 7.105827 6.849906 26 C 7.172755 7.728050 8.082163 8.395433 8.157429 27 C 8.381264 8.833855 9.055074 9.369142 9.222066 28 C 8.656474 9.010125 9.005423 9.230141 9.168017 29 C 7.798017 8.124701 7.972105 8.083573 8.035570 30 C 6.483513 6.908618 6.851690 6.937808 6.793227 31 C 10.024057 10.306630 10.218859 10.447932 10.453123 32 H 5.582328 6.220281 6.902666 6.486640 5.656846 33 H 5.540228 6.145992 6.023044 4.903282 3.887655 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368157 3.693213 2.727975 37 H 5.536816 6.330127 7.157636 7.569128 7.140506 38 H 7.225952 7.856050 8.393661 8.769968 8.468457 39 H 9.246977 9.701357 9.994813 10.366141 10.219170 40 H 8.292932 8.531363 8.197556 8.227277 8.255063 41 H 5.928107 6.327302 6.119234 6.070572 5.927809 42 H 4.310612 5.248961 5.263819 4.244440 2.945134 43 H 4.673814 5.869443 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131788 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705962 4.230996 32 H 6.309961 7.333520 9.053359 9.471157 10.902311 33 H 5.002875 6.454092 8.788193 8.598616 9.772766 34 H 2.964923 3.067701 4.270521 4.687961 6.036501 35 H 4.858434 5.260367 6.671385 6.278338 6.992209 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227896 6.868873 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733071 4.038155 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199315 7.343158 43 H 3.081662 4.108576 6.086777 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923000 13.244603 13.629701 12.757671 11.381151 33 H 11.050492 12.173454 12.159533 11.018946 9.769880 34 H 6.968417 8.247942 8.695380 7.980239 6.649356 35 H 8.122302 8.979077 8.848435 7.833078 6.839014 36 H 6.261111 7.325511 7.309321 6.224366 4.934116 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148218 1.083456 42 H 8.601365 9.716037 9.741272 8.657746 7.390721 43 H 8.486331 9.700912 9.954390 9.052030 7.739497 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450362 4.167248 0.000000 34 H 10.092841 5.545538 6.112531 0.000000 35 H 9.976240 7.940883 7.014223 4.185934 0.000000 36 H 8.628589 6.877395 4.862714 3.975739 5.102270 37 H 6.624865 9.745702 9.765941 4.961055 7.463636 38 H 4.587227 11.773285 11.260068 6.861078 8.498225 39 H 2.673161 14.057182 13.151606 9.032931 9.902280 40 H 2.673733 13.235327 11.204425 8.595504 7.992947 41 H 4.601417 10.754046 8.888959 6.245425 6.144761 42 H 11.049365 5.193823 2.567974 4.796050 6.230226 43 H 11.315236 4.804198 3.524025 4.760384 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610006 2.252491 0.000000 39 H 8.324501 4.699811 2.461204 0.000000 40 H 6.547611 6.332077 4.958371 4.300149 0.000000 41 H 4.131971 4.784574 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828670 10.682517 8.926462 43 H 3.233021 6.967309 8.513343 10.567584 9.494060 41 42 43 41 H 0.000000 42 H 6.576284 0.000000 43 H 7.116841 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970715209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2931 1773. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000578 -0.000000364 -0.000000624 2 9 -0.000000155 0.000000214 0.000000531 3 9 -0.000000486 0.000001564 0.000000282 4 8 0.000000425 0.000001045 -0.000000821 5 1 0.000000255 0.000001215 -0.000000774 6 7 -0.000000268 0.000002719 -0.000000360 7 7 -0.000000302 0.000002161 -0.000000778 8 7 -0.000000008 0.000001909 -0.000000415 9 7 0.000000133 -0.000000524 0.000000051 10 7 0.000000342 -0.000003435 0.000000810 11 6 -0.000000211 0.000002380 -0.000000582 12 6 -0.000000699 0.000002433 -0.000000208 13 6 -0.000000161 0.000001468 -0.000000378 14 6 -0.000000132 0.000000654 -0.000000283 15 6 0.000000000 0.000000632 0.000000267 16 6 -0.000000489 0.000000565 -0.000000087 17 6 -0.000000545 0.000000570 0.000000339 18 6 -0.000000562 0.000000433 0.000001031 19 6 -0.000001466 0.000000791 0.000000897 20 6 -0.000000963 0.000000938 0.000000683 21 6 0.000000041 0.000000466 -0.000000257 22 6 0.000000140 -0.000000121 -0.000000171 23 6 0.000000744 -0.000000897 -0.000000653 24 6 0.000000444 -0.000001019 -0.000000198 25 6 0.000000442 -0.000001505 0.000000031 26 6 0.000000713 -0.000001990 -0.000000243 27 6 0.000000661 -0.000002313 0.000000091 28 6 0.000000358 -0.000002559 0.000000477 29 6 0.000000067 -0.000002095 0.000000794 30 6 0.000000126 -0.000001683 0.000000382 31 6 0.000000370 -0.000003058 0.000000625 32 1 -0.000000126 0.000002626 -0.000000869 33 1 -0.000000707 0.000002432 0.000000074 34 1 0.000000076 0.000000270 -0.000000239 35 1 -0.000000805 -0.000000031 0.000001127 36 1 -0.000000200 0.000000499 0.000000184 37 1 0.000000935 -0.000001215 -0.000000760 38 1 0.000000916 -0.000001994 -0.000000539 39 1 0.000000882 -0.000002830 -0.000000164 40 1 -0.000000116 -0.000002100 0.000000984 41 1 -0.000000053 -0.000001210 0.000000561 42 1 -0.000000350 0.000001490 -0.000000089 43 1 0.000000154 0.000001469 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000096 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= 3.46D-11 DEPred=-1.25D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.50040586D-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: 0.28542 0.71458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 0.00000 2.74869 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-0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.762177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602494 5.320575 7.275791 2 9 0 -1.119152 7.952046 3.828813 3 9 0 3.884861 9.618820 3.853072 4 8 0 3.103389 5.632185 4.900493 5 1 0 3.261705 5.388480 3.966742 6 7 0 5.284392 7.423982 0.958190 7 7 0 4.383076 6.024216 2.473703 8 7 0 4.961324 7.076813 3.091390 9 7 0 2.044161 7.546157 8.476811 10 7 0 -0.357451 9.391272 15.466273 11 6 0 4.599611 6.279322 1.195772 12 6 0 5.489948 7.900226 2.173456 13 6 0 4.931848 7.178732 4.542059 14 6 0 3.527092 6.935592 5.058856 15 6 0 2.413299 8.014038 4.917159 16 6 0 1.054580 7.524851 4.576902 17 6 0 0.110753 8.382452 4.145540 18 6 0 0.345745 9.813706 4.261809 19 6 0 1.634892 10.188165 4.203255 20 6 0 2.660075 9.353689 4.354607 21 6 0 3.056718 7.588220 6.290876 22 6 0 2.273426 6.928333 7.355952 23 6 0 0.972437 5.537700 8.855438 24 6 0 1.307098 6.770668 9.344716 25 6 0 0.949171 7.317500 10.667128 26 6 0 0.335753 6.520322 11.642481 27 6 0 -0.003993 7.049145 12.877412 28 6 0 0.273114 8.393234 13.154178 29 6 0 0.890735 9.198540 12.191430 30 6 0 1.224868 8.659427 10.958104 31 6 0 -0.076177 8.946302 14.435018 32 1 0 4.250937 5.616886 0.416925 33 1 0 5.997907 8.817130 2.434967 34 1 0 0.823175 6.473132 4.691303 35 1 0 -0.477168 10.450442 4.581010 36 1 0 3.682836 8.380605 6.688901 37 1 0 0.394906 4.755516 9.325786 38 1 0 0.127445 5.474643 11.443569 39 1 0 -0.477841 6.429105 13.629926 40 1 0 1.103610 10.238290 12.413209 41 1 0 1.703015 9.273214 10.204103 42 1 0 5.311357 8.158854 4.820299 43 1 0 5.575026 6.403471 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826982 4.935596 4.195360 0.000000 5 H 3.702350 5.077677 4.277501 0.977930 0.000000 6 N 7.608731 7.037379 3.893115 4.848615 4.157634 7 N 5.593460 5.985596 3.882274 2.771389 1.972510 8 N 5.645823 6.187246 2.863692 2.968455 2.550571 9 N 2.567242 5.636947 5.391017 4.192290 5.145746 10 N 9.353927 11.750831 12.365897 11.736432 12.702749 11 C 6.846061 6.514228 4.327165 4.047521 3.203415 12 C 6.913806 6.813450 2.889806 4.275091 3.806548 13 C 4.691549 6.141769 2.743157 2.421475 2.515029 14 C 3.350695 4.912613 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918328 16 C 3.527469 2.338213 3.594319 2.807937 3.131737 17 C 4.625890 1.340982 3.982215 4.133981 4.350211 18 C 5.554434 2.408150 3.567968 5.049518 5.307779 19 C 5.756297 3.567238 2.347157 4.837311 5.073405 20 C 5.090953 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743978 4.999828 4.701660 2.897950 3.851569 23 C 1.714468 5.955734 7.082473 4.493492 5.400219 24 C 2.543713 6.140645 6.701864 4.926857 5.886725 25 C 3.989449 7.172389 7.768250 6.382399 7.346026 26 C 4.702340 8.075889 9.103392 7.341866 8.292118 27 C 6.078397 9.161656 10.157023 8.677259 9.634450 28 C 6.764902 9.439040 10.052728 9.151893 10.117766 29 C 6.301485 8.690612 8.869590 8.412638 9.369287 30 C 4.984973 7.538011 7.647056 7.027637 7.982915 31 C 8.198680 10.703641 11.318997 10.583014 11.549215 32 H 7.358403 6.777301 5.287399 4.628118 3.692147 33 H 7.414791 7.303678 2.668087 4.959932 4.646373 34 H 2.935184 2.589152 4.468994 2.439330 2.765482 35 H 6.156490 2.686992 4.499865 6.011494 6.322970 36 H 3.746471 5.605609 3.100954 3.329860 4.066978 37 H 2.445412 6.536581 8.110617 5.261905 6.110527 38 H 4.423786 8.104075 9.429105 7.189778 8.107648 39 H 6.777289 9.939438 11.171137 9.469069 10.413655 40 H 7.129226 9.157479 9.021920 9.036383 9.976013 41 H 4.920210 7.096085 6.724246 6.583799 7.511680 42 H 5.276451 6.509782 2.258742 3.356428 3.550297 43 H 4.720332 6.964689 3.799637 2.590053 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619979 6.142709 0.000000 10 N 15.690287 14.234343 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192433 14.598434 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487994 2.871642 2.438829 3.775485 11.376923 15 C 4.925929 3.716166 3.271736 3.609196 10.993527 16 C 5.567456 4.213578 4.203586 4.023557 11.138032 17 C 6.151781 5.158397 5.132637 4.816364 11.375233 18 C 6.404289 5.818728 5.492180 5.078645 11.234453 19 C 5.611596 5.280373 4.688487 5.040931 11.465603 20 C 4.706003 4.194273 3.475001 4.543026 11.514164 21 C 5.781613 4.333144 3.758426 2.409430 9.954670 22 C 7.088226 5.394849 5.043147 1.300228 8.874958 23 C 9.193343 7.252289 7.176652 2.307781 7.766708 24 C 9.304811 7.565028 7.249219 1.377644 6.863800 25 C 10.633389 8.977555 8.575961 2.459426 5.388839 26 C 11.809306 10.034611 9.737902 3.740650 4.831591 27 C 13.045129 11.337284 10.973667 4.879267 3.508944 28 C 13.220986 11.686597 11.179086 5.072663 2.596050 29 C 12.191758 10.803100 10.192259 4.226009 3.509945 30 C 10.862980 9.428874 8.851607 2.840322 4.833520 31 C 14.583486 13.095670 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576345 16.185366 33 H 2.151938 3.226383 2.129342 7.331531 14.509829 34 H 5.894295 4.218077 4.477548 4.119740 11.225391 35 H 7.448480 6.903201 6.570962 5.474416 10.937327 36 H 6.026704 4.879631 4.034413 2.564797 9.715329 37 H 10.052087 8.029081 8.068971 3.350892 7.730579 38 H 11.846401 9.943386 9.782241 4.094707 5.635357 39 H 13.955859 12.175949 11.877069 5.844903 3.487276 40 H 12.514660 11.283044 10.572284 4.860807 3.489032 41 H 10.086269 8.803283 8.125973 2.466302 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123984 43 H 4.147420 2.789979 2.085687 5.107589 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620615 1.516421 0.000000 15 C 4.651658 4.123909 2.679836 1.556810 0.000000 16 C 5.054763 5.058651 3.892842 2.587049 1.483644 17 C 5.768374 5.749556 4.984890 3.820854 2.456185 18 C 6.323593 5.872432 5.296600 4.363461 2.818346 19 C 5.754439 4.920997 4.476762 3.858977 2.417107 20 C 4.815784 3.857222 3.150639 2.663621 1.473781 21 C 5.482136 4.792817 2.596565 1.471410 1.575565 22 C 6.616659 6.176475 3.879162 2.616941 2.673205 23 C 8.507461 8.404661 6.080720 4.784810 4.870152 24 C 8.802690 8.378490 6.030824 4.829510 4.730001 25 C 10.203437 9.648870 7.307355 6.184194 5.974193 26 C 11.285934 10.868868 8.483724 7.328111 7.195647 27 C 12.579607 12.061608 9.688004 8.579702 8.374959 28 C 12.891496 12.166949 9.866478 8.845752 8.518958 29 C 11.965872 11.099467 8.883867 7.933784 7.525706 30 C 10.599855 9.794760 7.556440 6.563000 6.190469 31 C 14.291726 13.506366 11.228324 10.243970 9.882118 32 H 1.080276 3.135951 4.463152 4.879596 5.419903 33 H 3.151397 1.080335 2.874137 4.065698 4.433469 34 H 5.149541 5.491350 4.171491 2.767695 2.225735 35 H 7.391330 6.921444 6.321634 5.349449 3.795242 36 H 5.952338 4.887296 2.759249 2.183888 2.210241 37 H 9.278937 9.327619 7.024234 5.724510 5.841906 38 H 11.210046 10.980660 8.580038 7.379468 7.366660 39 H 13.431721 13.001130 10.602640 9.474136 9.315739 40 H 12.398643 11.382400 9.272071 8.418289 7.928010 41 H 9.924902 8.984278 6.846237 5.938459 5.481040 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897866 3.170902 1.093514 2.117904 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650159 22 C 3.092658 4.135016 4.649199 4.579708 3.878133 23 C 4.718197 5.569404 6.307012 6.611239 6.137376 24 C 4.833695 5.573197 6.001685 6.182342 5.779596 25 C 6.094666 6.660945 6.900963 7.105814 6.849904 26 C 7.172739 7.728019 8.082128 8.395410 8.157422 27 C 8.381249 8.833825 9.055039 9.369119 9.222059 28 C 8.656467 9.010107 9.005401 9.230126 9.168015 29 C 7.798019 8.124698 7.972097 8.083568 8.035572 30 C 6.483517 6.908618 6.851685 6.937805 6.793231 31 C 10.024050 10.306612 10.218836 10.447917 10.453120 32 H 5.582332 6.220293 6.902677 6.486646 5.656843 33 H 5.540249 6.146022 6.023077 4.903313 3.887677 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368150 3.693208 2.727977 37 H 5.536812 6.330116 7.157623 7.569119 7.140505 38 H 7.225929 7.856008 8.393617 8.769939 8.468447 39 H 9.246956 9.701319 9.994770 10.366113 10.219160 40 H 8.292940 8.531368 8.197558 8.227279 8.255068 41 H 5.928122 6.327317 6.119246 6.070581 5.927819 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309961 7.333521 9.053360 9.471158 10.902312 33 H 5.002883 6.454099 8.788200 8.598623 9.772773 34 H 2.964924 3.067701 4.270520 4.687959 6.036499 35 H 4.858426 5.260353 6.671366 6.278315 6.992182 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470466 3.733068 4.038156 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199314 7.343157 43 H 3.081660 4.108574 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244603 13.629702 12.757670 11.381150 33 H 11.050503 12.173464 12.159540 11.018949 9.769883 34 H 6.968406 8.247932 8.695378 7.980245 6.649364 35 H 8.122256 8.979031 8.848403 7.833065 6.839005 36 H 6.261116 7.325515 7.309320 6.224361 4.934110 37 H 2.912921 4.246634 5.282462 5.310199 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716042 9.741271 8.657737 7.390711 43 H 8.486341 9.700920 9.954389 9.052019 7.739485 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450368 4.167248 0.000000 34 H 10.092839 5.545540 6.112547 0.000000 35 H 9.976207 7.940897 7.014257 4.185935 0.000000 36 H 8.628588 6.877394 4.862721 3.975741 5.102261 37 H 6.624866 9.745703 9.765947 4.961054 7.463618 38 H 4.587227 11.773287 11.260082 6.861058 8.498168 39 H 2.673160 14.057183 13.151618 9.032915 9.902223 40 H 2.673733 13.235326 11.204425 8.595516 7.992947 41 H 4.601418 10.754045 8.888958 6.245442 6.144773 42 H 11.049363 5.193823 2.567973 4.796049 6.230221 43 H 11.315235 4.804201 3.524015 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252483 0.000000 39 H 8.324506 4.699809 2.461204 0.000000 40 H 6.547603 6.332081 4.958371 4.300149 0.000000 41 H 4.131959 4.784578 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828683 10.682526 8.926447 43 H 3.233017 6.967309 8.513363 10.567599 9.494042 41 42 43 41 H 0.000000 42 H 6.576266 0.000000 43 H 7.116819 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971006560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000025 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2470. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2470. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000600 -0.000000273 -0.000000695 2 9 -0.000000401 0.000000183 0.000000416 3 9 -0.000000896 0.000001414 0.000000552 4 8 0.000000299 0.000000879 -0.000000737 5 1 0.000000287 0.000001237 -0.000000826 6 7 -0.000000554 0.000002713 -0.000000360 7 7 0.000000020 0.000002009 -0.000000731 8 7 -0.000000244 0.000001929 -0.000000387 9 7 0.000000143 -0.000000562 0.000000027 10 7 0.000000344 -0.000003430 0.000000852 11 6 -0.000000186 0.000002499 -0.000000657 12 6 -0.000000536 0.000002395 -0.000000214 13 6 -0.000000086 0.000001476 -0.000000415 14 6 0.000000006 0.000000941 -0.000000369 15 6 -0.000000320 0.000000787 0.000000113 16 6 -0.000000180 0.000000470 0.000000110 17 6 -0.000000473 0.000000310 0.000000454 18 6 -0.000000807 0.000000445 0.000000862 19 6 -0.000000757 0.000000693 0.000000919 20 6 -0.000000637 0.000001031 0.000000455 21 6 -0.000000067 0.000000439 -0.000000055 22 6 0.000000200 -0.000000123 -0.000000227 23 6 0.000000698 -0.000000894 -0.000000547 24 6 0.000000438 -0.000001021 -0.000000182 25 6 0.000000427 -0.000001534 0.000000008 26 6 0.000000732 -0.000002008 -0.000000190 27 6 0.000000713 -0.000002460 0.000000053 28 6 0.000000374 -0.000002513 0.000000467 29 6 0.000000058 -0.000002063 0.000000664 30 6 0.000000085 -0.000001575 0.000000435 31 6 0.000000376 -0.000003054 0.000000577 32 1 -0.000000107 0.000002649 -0.000000839 33 1 -0.000000733 0.000002450 0.000000052 34 1 0.000000070 0.000000389 -0.000000239 35 1 -0.000000983 0.000000131 0.000001199 36 1 -0.000000213 0.000000457 0.000000119 37 1 0.000000931 -0.000001237 -0.000000766 38 1 0.000000970 -0.000002006 -0.000000498 39 1 0.000000940 -0.000002873 -0.000000132 40 1 -0.000000170 -0.000002071 0.000000953 41 1 -0.000000134 -0.000001189 0.000000584 42 1 -0.000000346 0.000001472 -0.000000104 43 1 0.000000116 0.000001488 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000029 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= -2.36D-11 DEPred=-3.76D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.77466378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72965 0.27035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 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-0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.158297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602489 5.320577 7.275790 2 9 0 -1.119150 7.952051 3.828808 3 9 0 3.884865 9.618820 3.853075 4 8 0 3.103387 5.632186 4.900493 5 1 0 3.261704 5.388480 3.966742 6 7 0 5.284392 7.423981 0.958191 7 7 0 4.383079 6.024212 2.473705 8 7 0 4.961325 7.076811 3.091392 9 7 0 2.044159 7.546157 8.476811 10 7 0 -0.357447 9.391269 15.466275 11 6 0 4.599614 6.279319 1.195773 12 6 0 5.489947 7.900225 2.173458 13 6 0 4.931847 7.178730 4.542060 14 6 0 3.527091 6.935592 5.058856 15 6 0 2.413300 8.014039 4.917159 16 6 0 1.054580 7.524853 4.576900 17 6 0 0.110755 8.382456 4.145536 18 6 0 0.345747 9.813709 4.261806 19 6 0 1.634895 10.188167 4.203254 20 6 0 2.660077 9.353690 4.354608 21 6 0 3.056717 7.588221 6.290876 22 6 0 2.273423 6.928334 7.355951 23 6 0 0.972432 5.537701 8.855437 24 6 0 1.307096 6.770669 9.344715 25 6 0 0.949170 7.317500 10.667128 26 6 0 0.335761 6.520319 11.642484 27 6 0 -0.003984 7.049142 12.877416 28 6 0 0.273116 8.393232 13.154179 29 6 0 0.890727 9.198541 12.191427 30 6 0 1.224860 8.659429 10.958101 31 6 0 -0.076174 8.946300 14.435020 32 1 0 4.250941 5.616882 0.416927 33 1 0 5.997903 8.817131 2.434968 34 1 0 0.823173 6.473135 4.691300 35 1 0 -0.477165 10.450446 4.581006 36 1 0 3.682835 8.380604 6.688901 37 1 0 0.394899 4.755519 9.325784 38 1 0 0.127460 5.474638 11.443575 39 1 0 -0.477824 6.429099 13.629932 40 1 0 1.103597 10.238294 12.413204 41 1 0 1.702999 9.273218 10.204098 42 1 0 5.311358 8.158852 4.820301 43 1 0 5.575025 6.403468 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826982 4.935595 4.195360 0.000000 5 H 3.702351 5.077678 4.277503 0.977930 0.000000 6 N 7.608730 7.037375 3.893115 4.848614 4.157633 7 N 5.593461 5.985599 3.882278 2.771389 1.972510 8 N 5.645824 6.187245 2.863693 2.968455 2.550571 9 N 2.567242 5.636950 5.391017 4.192290 5.145746 10 N 9.353926 11.750838 12.365897 11.736432 12.702749 11 C 6.846061 6.514228 4.327168 4.047521 3.203415 12 C 6.913805 6.813445 2.889804 4.275090 3.806547 13 C 4.691550 6.141769 2.743157 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479863 2.918329 16 C 3.527469 2.338213 3.594319 2.807937 3.131738 17 C 4.625890 1.340982 3.982215 4.133980 4.350212 18 C 5.554433 2.408149 3.567968 5.049518 5.307780 19 C 5.756297 3.567238 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743979 4.999829 4.701659 2.897950 3.851570 23 C 1.714468 5.955737 7.082473 4.493493 5.400220 24 C 2.543713 6.140649 6.701863 4.926857 5.886726 25 C 3.989449 7.172393 7.768250 6.382399 7.346027 26 C 4.702340 8.075900 9.103392 7.341865 8.292118 27 C 6.078397 9.161667 10.157023 8.677259 9.634450 28 C 6.764902 9.439046 10.052727 9.151893 10.117766 29 C 6.301484 8.690613 8.869589 8.412638 9.369288 30 C 4.984973 7.538010 7.647055 7.027637 7.982916 31 C 8.198680 10.703648 11.318997 10.583013 11.549215 32 H 7.358403 6.777303 5.287403 4.628118 3.692146 33 H 7.414790 7.303670 2.668082 4.959931 4.646371 34 H 2.935185 2.589152 4.468994 2.439330 2.765483 35 H 6.156490 2.686992 4.499865 6.011494 6.322972 36 H 3.746471 5.605610 3.100953 3.329860 4.066978 37 H 2.445412 6.536583 8.110617 5.261906 6.110527 38 H 4.423786 8.104091 9.429105 7.189776 8.107647 39 H 6.777289 9.939453 11.171137 9.469068 10.413655 40 H 7.129225 9.157476 9.021919 9.036383 9.976014 41 H 4.920210 7.096078 6.724245 6.583800 7.511682 42 H 5.276452 6.509782 2.258742 3.356428 3.550297 43 H 4.720332 6.964688 3.799637 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619980 6.142709 0.000000 10 N 15.690286 14.234344 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424134 12 C 1.321338 2.198802 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894487 12.337359 14 C 4.487993 2.871643 2.438829 3.775485 11.376922 15 C 4.925928 3.716168 3.271736 3.609196 10.993528 16 C 5.567454 4.213580 4.203586 4.023559 11.138035 17 C 6.151778 5.158400 5.132637 4.816367 11.375238 18 C 6.404286 5.818732 5.492180 5.078648 11.234459 19 C 5.611594 5.280376 4.688487 5.040933 11.465606 20 C 4.706002 4.194276 3.475002 4.543026 11.514166 21 C 5.781612 4.333146 3.758426 2.409430 9.954670 22 C 7.088225 5.394850 5.043147 1.300228 8.874958 23 C 9.193342 7.252290 7.176653 2.307781 7.766708 24 C 9.304810 7.565028 7.249219 1.377644 6.863800 25 C 10.633389 8.977556 8.575961 2.459426 5.388838 26 C 11.809304 10.034611 9.737900 3.740649 4.831591 27 C 13.045127 11.337284 10.973665 4.879267 3.508944 28 C 13.220986 11.686598 11.179086 5.072663 2.596050 29 C 12.191758 10.803102 10.192260 4.226010 3.509945 30 C 10.862980 9.428876 8.851608 2.840322 4.833520 31 C 14.583486 13.095671 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129342 7.331529 14.509827 34 H 5.894292 4.218078 4.477547 4.119742 11.225394 35 H 7.448478 6.903205 6.570962 5.474419 10.937334 36 H 6.026703 4.879632 4.034413 2.564796 9.715329 37 H 10.052087 8.029082 8.068971 3.350892 7.730578 38 H 11.846399 9.943384 9.782238 4.094706 5.635358 39 H 13.955857 12.175948 11.877067 5.844902 3.487276 40 H 12.514661 11.283046 10.572286 4.860808 3.489032 41 H 10.086270 8.803286 8.125975 2.466303 5.652423 42 H 3.931495 3.305284 2.069411 4.941664 12.123984 43 H 4.147420 2.789977 2.085687 5.107589 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651659 4.123907 2.679836 1.556810 0.000000 16 C 5.054764 5.058648 3.892842 2.587049 1.483644 17 C 5.768374 5.749552 4.984890 3.820854 2.456185 18 C 6.323595 5.872428 5.296600 4.363461 2.818346 19 C 5.754441 4.920993 4.476762 3.858977 2.417107 20 C 4.815786 3.857219 3.150640 2.663621 1.473781 21 C 5.482137 4.792816 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673206 23 C 8.507461 8.404660 6.080721 4.784810 4.870152 24 C 8.802691 8.378489 6.030824 4.829510 4.730001 25 C 10.203437 9.648868 7.307355 6.184194 5.974194 26 C 11.285933 10.868865 8.483722 7.328110 7.195649 27 C 12.579607 12.061606 9.688002 8.579701 8.374962 28 C 12.891497 12.166948 9.866478 8.845752 8.518960 29 C 11.965873 11.099467 8.883868 7.933784 7.525706 30 C 10.599856 9.794760 7.556441 6.563001 6.190469 31 C 14.291727 13.506365 11.228323 10.243970 9.882119 32 H 1.080276 3.135951 4.463152 4.879596 5.419905 33 H 3.151397 1.080335 2.874138 4.065696 4.433465 34 H 5.149541 5.491347 4.171491 2.767695 2.225735 35 H 7.391332 6.921440 6.321634 5.349449 3.795242 36 H 5.952339 4.887295 2.759250 2.183887 2.210241 37 H 9.278937 9.327618 7.024234 5.724511 5.841906 38 H 11.210045 10.980656 8.580033 7.379466 7.366663 39 H 13.431721 13.001127 10.602637 9.474135 9.315742 40 H 12.398644 11.382400 9.272073 8.418290 7.928009 41 H 9.924904 8.984278 6.846240 5.938461 5.481038 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897865 3.170903 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650158 22 C 3.092659 4.135018 4.649200 4.579708 3.878133 23 C 4.718199 5.569406 6.307014 6.611240 6.137376 24 C 4.833697 5.573200 6.001688 6.182344 5.779596 25 C 6.094669 6.660949 6.900966 7.105816 6.849905 26 C 7.172745 7.728028 8.082136 8.395416 8.157425 27 C 8.381254 8.833834 9.055047 9.369125 9.222062 28 C 8.656471 9.010112 9.005405 9.230130 9.168016 29 C 7.798020 8.124698 7.972097 8.083567 8.035572 30 C 6.483517 6.908617 6.851684 6.937804 6.793230 31 C 10.024054 10.306617 10.218841 10.447920 10.453122 32 H 5.582334 6.220295 6.902680 6.486649 5.656847 33 H 5.540243 6.146015 6.023070 4.903306 3.887672 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368151 3.693208 2.727977 37 H 5.536813 6.330117 7.157624 7.569120 7.140505 38 H 7.225936 7.856020 8.393628 8.769947 8.468451 39 H 9.246963 9.701330 9.994781 10.366120 10.219164 40 H 8.292938 8.531366 8.197555 8.227276 8.255067 41 H 5.928118 6.327311 6.119240 6.070576 5.927816 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488541 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705963 4.230996 32 H 6.309962 7.333522 9.053361 9.471159 10.902313 33 H 5.002881 6.454097 8.788198 8.598621 9.772771 34 H 2.964924 3.067702 4.270521 4.687961 6.036502 35 H 4.858427 5.260354 6.671368 6.278318 6.992186 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227897 6.868875 5.068889 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199314 7.343157 43 H 3.081660 4.108574 6.086778 6.124491 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244604 13.629703 12.757672 11.381152 33 H 11.050500 12.173461 12.159537 11.018948 9.769882 34 H 6.968411 8.247937 8.695381 7.980245 6.649363 35 H 8.122267 8.979042 8.848409 7.833065 6.839004 36 H 6.261114 7.325513 7.309320 6.224362 4.934111 37 H 2.912922 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716039 9.741270 8.657739 7.390713 43 H 8.486337 9.700916 9.954388 9.052021 7.739487 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092842 5.545541 6.112542 0.000000 35 H 9.976214 7.940900 7.014250 4.185935 0.000000 36 H 8.628588 6.877395 4.862719 3.975741 5.102261 37 H 6.624866 9.745704 9.765945 4.961055 7.463619 38 H 4.587227 11.773288 11.260078 6.861066 8.498182 39 H 2.673160 14.057184 13.151614 9.032922 9.902237 40 H 2.673733 13.235327 11.204425 8.595514 7.992943 41 H 4.601417 10.754046 8.888958 6.245438 6.144765 42 H 11.049362 5.193823 2.567973 4.796049 6.230222 43 H 11.315233 4.804200 3.524018 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610012 2.252486 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547605 6.332080 4.958371 4.300149 0.000000 41 H 4.131963 4.784576 4.295095 4.957958 2.484111 42 H 2.488560 7.486897 8.828679 10.682522 8.926450 43 H 3.233017 6.967310 8.513356 10.567593 9.494046 41 42 43 41 H 0.000000 42 H 6.576270 0.000000 43 H 7.116824 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969972353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000010 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1962. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2099 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000000323 -0.000000719 2 9 -0.000000406 0.000000184 0.000000422 3 9 -0.000000933 0.000001372 0.000000543 4 8 0.000000300 0.000000856 -0.000000731 5 1 0.000000275 0.000001247 -0.000000831 6 7 -0.000000553 0.000002699 -0.000000341 7 7 -0.000000020 0.000001988 -0.000000732 8 7 -0.000000314 0.000001961 -0.000000355 9 7 0.000000095 -0.000000560 0.000000076 10 7 0.000000318 -0.000003407 0.000000877 11 6 -0.000000203 0.000002561 -0.000000650 12 6 -0.000000419 0.000002333 -0.000000269 13 6 -0.000000103 0.000001501 -0.000000419 14 6 0.000000002 0.000000922 -0.000000394 15 6 -0.000000256 0.000000825 0.000000134 16 6 -0.000000184 0.000000449 0.000000106 17 6 -0.000000523 0.000000238 0.000000474 18 6 -0.000000700 0.000000561 0.000000850 19 6 -0.000000734 0.000000571 0.000000935 20 6 -0.000000665 0.000001146 0.000000403 21 6 -0.000000076 0.000000462 -0.000000086 22 6 0.000000207 -0.000000133 -0.000000188 23 6 0.000000736 -0.000000868 -0.000000536 24 6 0.000000434 -0.000000998 -0.000000215 25 6 0.000000438 -0.000001534 -0.000000023 26 6 0.000000687 -0.000001994 -0.000000200 27 6 0.000000670 -0.000002347 0.000000065 28 6 0.000000356 -0.000002476 0.000000530 29 6 0.000000066 -0.000002129 0.000000758 30 6 0.000000130 -0.000001592 0.000000471 31 6 0.000000437 -0.000003141 0.000000406 32 1 -0.000000117 0.000002656 -0.000000829 33 1 -0.000000711 0.000002443 0.000000064 34 1 0.000000067 0.000000369 -0.000000245 35 1 -0.000001017 0.000000131 0.000001227 36 1 -0.000000207 0.000000464 0.000000134 37 1 0.000000941 -0.000001238 -0.000000769 38 1 0.000000926 -0.000002000 -0.000000517 39 1 0.000000894 -0.000002860 -0.000000170 40 1 -0.000000123 -0.000002100 0.000000958 41 1 -0.000000084 -0.000001205 0.000000602 42 1 -0.000000352 0.000001481 -0.000000106 43 1 0.000000124 0.000001483 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000053 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= -2.73D-12 DEPred=-4.16D-12 R= 6.56D-01 Trust test= 6.56D-01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.10008367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 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2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 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3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00001 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000043 0.000004 NO Predicted change in Energy=-3.364334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602522 5.320568 7.275797 2 9 0 -1.119170 7.952018 3.828860 3 9 0 3.884829 9.618817 3.853032 4 8 0 3.103406 5.632185 4.900494 5 1 0 3.261714 5.388482 3.966741 6 7 0 5.284410 7.423980 0.958183 7 7 0 4.383066 6.024233 2.473698 8 7 0 4.961326 7.076825 3.091383 9 7 0 2.044168 7.546158 8.476809 10 7 0 -0.357470 9.391283 15.466260 11 6 0 4.599612 6.279331 1.195766 12 6 0 5.489966 7.900226 2.173449 13 6 0 4.931849 7.178749 4.542052 14 6 0 3.527097 6.935596 5.058852 15 6 0 2.413297 8.014032 4.917158 16 6 0 1.054576 7.524835 4.576916 17 6 0 0.110737 8.382431 4.145570 18 6 0 0.345721 9.813687 4.261839 19 6 0 1.634865 10.188151 4.203265 20 6 0 2.660057 9.353683 4.354598 21 6 0 3.056724 7.588224 6.290873 22 6 0 2.273439 6.928333 7.355953 23 6 0 0.972461 5.537693 8.855442 24 6 0 1.307110 6.770667 9.344716 25 6 0 0.949176 7.317501 10.667125 26 6 0 0.335697 6.520341 11.642455 27 6 0 -0.004054 7.049167 12.877384 28 6 0 0.273108 8.393240 13.154171 29 6 0 0.890788 9.198527 12.191445 30 6 0 1.224926 8.659412 10.958122 31 6 0 -0.076190 8.946310 14.435008 32 1 0 4.250932 5.616896 0.416921 33 1 0 5.997936 8.817124 2.434959 34 1 0 0.823180 6.473114 4.691315 35 1 0 -0.477190 10.450417 4.581056 36 1 0 3.682838 8.380613 6.688896 37 1 0 0.394940 4.755504 9.325794 38 1 0 0.127340 5.474675 11.443526 39 1 0 -0.477950 6.429141 13.629879 40 1 0 1.103706 10.238266 12.413240 41 1 0 1.703118 9.273185 10.204138 42 1 0 5.311346 8.158878 4.820287 43 1 0 5.575038 6.403499 4.967572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119913 0.000000 3 F 5.949722 5.274353 0.000000 4 O 2.826981 4.935602 4.195358 0.000000 5 H 3.702348 5.077683 4.277491 0.977930 0.000000 6 N 7.608738 7.037432 3.893107 4.848621 4.157641 7 N 5.593454 5.985601 3.882246 2.771384 1.972508 8 N 5.645823 6.187266 2.863682 2.968456 2.550575 9 N 2.567242 5.636920 5.391036 4.192291 5.145746 10 N 9.353928 11.750777 12.365919 11.736434 12.702749 11 C 6.846061 6.514255 4.327140 4.047523 3.203418 12 C 6.913813 6.813497 2.889813 4.275097 3.806555 13 C 4.691548 6.141776 2.743160 2.421476 2.515033 14 C 3.350694 4.912615 2.963384 1.379664 1.912249 15 C 3.670869 3.696831 2.423449 2.479864 2.918324 16 C 3.527463 2.338214 3.594315 2.807941 3.131736 17 C 4.625878 1.340981 3.982210 4.133985 4.350214 18 C 5.554423 2.408150 3.567966 5.049522 5.307781 19 C 5.756289 3.567237 2.347157 4.837310 5.073401 20 C 5.090953 4.064926 1.349789 3.787362 4.029298 21 C 2.868282 4.861270 3.279045 2.400296 3.206630 22 C 1.743979 4.999811 4.701674 2.897951 3.851569 23 C 1.714468 5.955704 7.082483 4.493492 5.400217 24 C 2.543714 6.140611 6.701880 4.926858 5.886725 25 C 3.989449 7.172346 7.768268 6.382400 7.346026 26 C 4.702340 8.075804 9.103406 7.341871 8.292121 27 C 6.078397 9.161573 10.157039 8.677264 9.634452 28 C 6.764904 9.438990 10.052748 9.151895 10.117766 29 C 6.301486 8.690602 8.869615 8.412636 9.369285 30 C 4.984975 7.538009 7.647081 7.027634 7.982913 31 C 8.198682 10.703589 11.319018 10.583015 11.549215 32 H 7.358401 6.777323 5.287367 4.628118 3.692147 33 H 7.414802 7.303736 2.668120 4.959940 4.646381 34 H 2.935180 2.589152 4.468988 2.439333 2.765480 35 H 6.156475 2.686994 4.499865 6.011495 6.322971 36 H 3.746470 5.605603 3.100980 3.329862 4.066979 37 H 2.445411 6.536552 8.110626 5.261904 6.110524 38 H 4.423785 8.103960 9.429117 7.189788 8.107654 39 H 6.777289 9.939331 11.171151 9.469076 10.413659 40 H 7.129228 9.157494 9.021947 9.036378 9.976009 41 H 4.920212 7.096123 6.724275 6.583793 7.511675 42 H 5.276449 6.509782 2.258751 3.356428 3.550300 43 H 4.720331 6.964696 3.799642 2.590056 2.717239 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188030 6.619973 6.142711 0.000000 10 N 15.690296 14.234338 13.666890 7.617399 0.000000 11 C 1.354849 1.321013 2.088108 7.819765 15.424133 12 C 1.321338 2.198801 1.341661 7.192443 14.598445 13 C 3.609509 2.431493 1.454543 4.894487 12.337363 14 C 4.488001 2.871635 2.438829 3.775486 11.376924 15 C 4.925946 3.716153 3.271737 3.609194 10.993521 16 C 5.567486 4.213571 4.203595 4.023546 11.138013 17 C 6.151825 5.158396 5.132653 4.816342 11.375194 18 C 6.404334 5.818725 5.492193 5.078621 11.234410 19 C 5.611629 5.280362 4.688494 5.040917 11.465577 20 C 4.706020 4.194256 3.475002 4.543027 11.514161 21 C 5.781621 4.333137 3.758427 2.409431 9.954671 22 C 7.088235 5.394843 5.043147 1.300228 8.874959 23 C 9.193350 7.252283 7.176653 2.307780 7.766709 24 C 9.304820 7.565022 7.249220 1.377644 6.863800 25 C 10.633398 8.977550 8.575963 2.459426 5.388839 26 C 11.809318 10.034611 9.737912 3.740653 4.831591 27 C 13.045141 11.337283 10.973676 4.879269 3.508944 28 C 13.220996 11.686592 11.179088 5.072663 2.596050 29 C 12.191764 10.803091 10.192253 4.226007 3.509945 30 C 10.862987 9.428863 8.851601 2.840318 4.833521 31 C 14.583496 13.095665 12.551867 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576343 16.185363 33 H 2.151938 3.226383 2.129342 7.331548 14.509846 34 H 5.894319 4.218069 4.477554 4.119733 11.225377 35 H 7.448528 6.903199 6.570974 5.474383 10.937265 36 H 6.026711 4.879625 4.034413 2.564798 9.715331 37 H 10.052094 8.029074 8.068970 3.350891 7.730581 38 H 11.846417 9.943392 9.782259 4.094714 5.635357 39 H 13.955872 12.175952 11.877083 5.844906 3.487276 40 H 12.514665 11.283030 10.572273 4.860803 3.489032 41 H 10.086273 8.803268 8.125958 2.466294 5.652424 42 H 3.931494 3.305283 2.069411 4.941663 12.123986 43 H 4.147414 2.789990 2.085688 5.107589 12.423524 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480943 2.538169 0.000000 14 C 4.062561 3.620624 1.516421 0.000000 15 C 4.651658 4.123929 2.679834 1.556808 0.000000 16 C 5.054773 5.058682 3.892844 2.587050 1.483645 17 C 5.768394 5.749599 4.984894 3.820855 2.456186 18 C 6.323611 5.872475 5.296602 4.363461 2.818346 19 C 5.754446 4.921033 4.476760 3.858975 2.417105 20 C 4.815780 3.857245 3.150638 2.663621 1.473781 21 C 5.482136 4.792827 2.596563 1.471411 1.575564 22 C 6.616659 6.176485 3.879161 2.616941 2.673204 23 C 8.507461 8.404668 6.080720 4.784809 4.870148 24 C 8.802691 8.378500 6.030825 4.829511 4.729997 25 C 10.203437 9.648880 7.307357 6.184195 5.974188 26 C 11.285936 10.868884 8.483740 7.328117 7.195634 27 C 12.579610 12.061624 9.688018 8.579707 8.374947 28 C 12.891496 12.166960 9.866481 8.845753 8.518954 29 C 11.965870 11.099472 8.883856 7.933781 7.525710 30 C 10.599853 9.794764 7.556427 6.562996 6.190475 31 C 14.291726 13.506377 11.228326 10.243972 9.882113 32 H 1.080276 3.135951 4.463153 4.879593 5.419898 33 H 3.151397 1.080335 2.874135 4.065711 4.433499 34 H 5.149548 5.491374 4.171493 2.767696 2.225736 35 H 7.391351 6.921488 6.321632 5.349446 3.795241 36 H 5.952338 4.887305 2.759247 2.183889 2.210242 37 H 9.278936 9.327626 7.024233 5.724509 5.841903 38 H 11.210052 10.980683 8.580066 7.379479 7.366642 39 H 13.431725 13.001150 10.602662 9.474144 9.315722 40 H 12.398639 11.382400 9.272051 8.418283 7.928019 41 H 9.924898 8.984276 6.846210 5.938451 5.481056 42 H 4.144444 2.665438 1.087237 2.176437 2.903284 43 H 3.897870 3.170891 1.093514 2.117905 3.548657 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751292 2.363667 1.343706 0.000000 20 C 2.443702 2.736066 2.361431 1.330510 0.000000 21 C 2.636336 3.729870 4.052062 3.624833 2.650161 22 C 3.092651 4.135002 4.649184 4.579698 3.878135 23 C 4.718185 5.569381 6.306990 6.611225 6.137374 24 C 4.833680 5.573169 6.001657 6.182325 5.779595 25 C 6.094650 6.660912 6.900928 7.105793 6.849902 26 C 7.172701 7.727954 8.082062 8.395369 8.157410 27 C 8.381213 8.833762 9.054973 9.369078 9.222047 28 C 8.656450 9.010071 9.005360 9.230103 9.168012 29 C 7.798022 8.124691 7.972088 8.083566 8.035581 30 C 6.483524 6.908618 6.851683 6.937808 6.793242 31 C 10.024032 10.306573 10.218793 10.447892 10.453117 32 H 5.582336 6.220307 6.902689 6.486646 5.656833 33 H 5.540289 6.146077 6.023136 4.903367 3.887718 34 H 1.082934 2.109717 3.401742 3.833866 3.432954 35 H 3.302326 2.193598 1.088351 2.161547 3.331130 36 H 3.478589 4.385022 4.368141 3.693203 2.727983 37 H 5.536800 6.330094 7.157603 7.569106 7.140503 38 H 7.225875 7.855921 8.393531 8.769885 8.468427 39 H 9.246909 9.701238 9.994687 10.366060 10.219142 40 H 8.292955 8.531382 8.197570 8.227292 8.255085 41 H 5.928151 6.327351 6.119280 6.070610 5.927844 42 H 4.310607 5.248958 5.263810 4.244430 2.945125 43 H 4.673819 5.869450 6.282770 5.516586 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613241 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097851 4.721801 3.022996 2.507172 1.401102 27 C 7.282930 5.973925 4.406149 3.778420 2.421960 28 C 7.449928 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517925 4.953513 3.764532 2.421822 30 C 5.127001 4.131784 3.772284 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309958 7.333519 9.053358 9.471156 10.902309 33 H 5.002899 6.454114 8.788212 8.598638 9.772789 34 H 2.964924 3.067698 4.270510 4.687949 6.036487 35 H 4.858413 5.260332 6.671336 6.278276 6.992133 36 H 1.085505 2.130842 4.485784 3.910165 4.942613 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292711 4.840157 2.723303 2.734311 2.161994 39 H 8.227904 6.868878 5.068887 4.654642 3.406432 40 H 6.951286 6.156305 5.896654 4.634809 3.406415 41 H 4.470457 3.733063 4.038160 2.675449 2.146506 42 H 2.751652 4.143998 6.479121 6.199314 7.343158 43 H 3.081656 4.108572 6.086778 6.124493 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.922998 13.244600 13.629699 12.757667 11.381148 33 H 11.050527 12.173487 12.159557 11.018959 9.769892 34 H 6.968372 8.247901 8.695366 7.980251 6.649373 35 H 8.122169 8.978943 8.848346 7.833047 6.838996 36 H 6.261127 7.325524 7.309322 6.224354 4.934101 37 H 2.912916 4.246631 5.282464 5.310205 4.312061 38 H 1.084621 2.133597 3.386085 3.874185 3.403361 39 H 2.149463 1.084093 2.155938 3.407643 3.874556 40 H 3.873875 3.407772 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601387 9.716056 9.741272 8.657724 7.390696 43 H 8.486366 9.700942 9.954392 9.052002 7.739464 31 32 33 34 35 31 C 0.000000 32 H 15.043794 0.000000 33 H 13.450386 4.167248 0.000000 34 H 10.092825 5.545542 6.112579 0.000000 35 H 9.976147 7.940912 7.014316 4.185936 0.000000 36 H 8.628590 6.877393 4.862736 3.975742 5.102246 37 H 6.624869 9.745701 9.765957 4.961045 7.463590 38 H 4.587226 11.773286 11.260113 6.861008 8.498057 39 H 2.673160 14.057180 13.151646 9.032873 9.902114 40 H 2.673733 13.235322 11.204429 8.595533 7.992956 41 H 4.601418 10.754042 8.888959 6.245471 6.144809 42 H 11.049365 5.193821 2.567972 4.796047 6.230212 43 H 11.315238 4.804209 3.523997 4.760390 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610034 2.252467 0.000000 39 H 8.324520 4.699803 2.461203 0.000000 40 H 6.547588 6.332089 4.958370 4.300148 0.000000 41 H 4.131937 4.784586 4.295095 4.957957 2.484111 42 H 2.488555 7.486895 8.828713 10.682549 8.926423 43 H 3.233011 6.967309 8.513408 10.567634 9.494010 41 42 43 41 H 0.000000 42 H 6.576234 0.000000 43 H 7.116776 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266066 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974626476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000067 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 318. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 318. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3023 2936. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000638 -0.000000078 -0.000000620 2 9 -0.000000435 0.000000181 0.000000369 3 9 -0.000000655 0.000001438 0.000000586 4 8 0.000000183 0.000000770 -0.000000579 5 1 0.000000312 0.000001260 -0.000000895 6 7 -0.000000639 0.000002747 -0.000000244 7 7 0.000000121 0.000001932 -0.000000650 8 7 -0.000000210 0.000002016 -0.000000632 9 7 0.000000279 -0.000000478 -0.000000254 10 7 0.000000386 -0.000003478 0.000000762 11 6 -0.000000204 0.000002418 -0.000000848 12 6 -0.000000505 0.000002507 -0.000000084 13 6 -0.000000098 0.000001354 -0.000000315 14 6 0.000000138 0.000001349 -0.000000368 15 6 -0.000000579 0.000000437 -0.000000012 16 6 -0.000000033 0.000000454 0.000000162 17 6 -0.000000330 0.000000769 0.000000435 18 6 -0.000001176 0.000000016 0.000000972 19 6 -0.000001020 0.000000994 0.000000810 20 6 -0.000000512 0.000000751 0.000000664 21 6 -0.000000076 0.000000296 0.000000155 22 6 0.000000233 -0.000000036 -0.000000382 23 6 0.000000547 -0.000001186 -0.000000495 24 6 0.000000439 -0.000001066 -0.000000198 25 6 0.000000366 -0.000001588 0.000000091 26 6 0.000000598 -0.000002107 0.000000047 27 6 0.000000722 -0.000002813 -0.000000139 28 6 0.000000397 -0.000002489 0.000000408 29 6 0.000000150 -0.000001971 0.000000444 30 6 0.000000162 -0.000001246 0.000000509 31 6 0.000000302 -0.000002910 0.000000820 32 1 -0.000000091 0.000002670 -0.000000835 33 1 -0.000000770 0.000002357 -0.000000034 34 1 0.000000098 0.000000526 -0.000000227 35 1 -0.000000819 0.000000118 0.000001135 36 1 -0.000000239 0.000000400 -0.000000001 37 1 0.000000944 -0.000001259 -0.000000759 38 1 0.000000976 -0.000001981 -0.000000473 39 1 0.000000941 -0.000002911 -0.000000120 40 1 -0.000000157 -0.000002009 0.000000942 41 1 -0.000000167 -0.000001177 0.000000642 42 1 -0.000000267 0.000001474 -0.000000129 43 1 0.000000049 0.000001549 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003478 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000087 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= 7.28D-12 DEPred=-3.36D-11 R=-2.16D-01 Trust test=-2.16D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.05819567D-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: 0.42565 0.57435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 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0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 -0.00000 0.00000 -3.12487 D93 3.13499 0.00000 -0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00847 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D103 3.13569 -0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.745210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602506 5.320572 7.275795 2 9 0 -1.119157 7.952033 3.828827 3 9 0 3.884851 9.618819 3.853063 4 8 0 3.103396 5.632185 4.900494 5 1 0 3.261710 5.388481 3.966742 6 7 0 5.284393 7.423985 0.958186 7 7 0 4.383074 6.024221 2.473701 8 7 0 4.961324 7.076818 3.091387 9 7 0 2.044164 7.546157 8.476811 10 7 0 -0.357460 9.391277 15.466267 11 6 0 4.599610 6.279327 1.195769 12 6 0 5.489950 7.900229 2.173453 13 6 0 4.931849 7.178738 4.542056 14 6 0 3.527095 6.935594 5.058855 15 6 0 2.413299 8.014035 4.917160 16 6 0 1.054579 7.524844 4.576908 17 6 0 0.110748 8.382443 4.145548 18 6 0 0.345736 9.813697 4.261816 19 6 0 1.634882 10.188159 4.203257 20 6 0 2.660069 9.353687 4.354605 21 6 0 3.056721 7.588221 6.290875 22 6 0 2.273432 6.928332 7.355953 23 6 0 0.972447 5.537697 8.855441 24 6 0 1.307104 6.770667 9.344717 25 6 0 0.949173 7.317500 10.667128 26 6 0 0.335728 6.520331 11.642470 27 6 0 -0.004020 7.049155 12.877400 28 6 0 0.273112 8.393237 13.154175 29 6 0 0.890759 9.198534 12.191437 30 6 0 1.224894 8.659420 10.958112 31 6 0 -0.076183 8.946306 14.435014 32 1 0 4.250934 5.616890 0.416924 33 1 0 5.997910 8.817133 2.434963 34 1 0 0.823178 6.473125 4.691309 35 1 0 -0.477176 10.450431 4.581021 36 1 0 3.682838 8.380607 6.688900 37 1 0 0.394920 4.755511 9.325790 38 1 0 0.127398 5.474657 11.443551 39 1 0 -0.477889 6.429121 13.629906 40 1 0 1.103653 10.238279 12.413223 41 1 0 1.703061 9.273201 10.204119 42 1 0 5.311355 8.158863 4.820295 43 1 0 5.575031 6.403481 4.967573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949716 5.274359 0.000000 4 O 2.826982 4.935597 4.195359 0.000000 5 H 3.702350 5.077678 4.277499 0.977930 0.000000 6 N 7.608732 7.037390 3.893112 4.848616 4.157635 7 N 5.593459 5.985596 3.882267 2.771388 1.972510 8 N 5.645824 6.187250 2.863689 2.968455 2.550572 9 N 2.567242 5.636940 5.391021 4.192291 5.145746 10 N 9.353927 11.750814 12.365900 11.736433 12.702750 11 C 6.846061 6.514233 4.327158 4.047522 3.203416 12 C 6.913808 6.813460 2.889807 4.275092 3.806550 13 C 4.691549 6.141771 2.743157 2.421476 2.515030 14 C 3.350695 4.912613 2.963381 1.379664 1.912249 15 C 3.670870 3.696830 2.423448 2.479864 2.918327 16 C 3.527468 2.338214 3.594318 2.807938 3.131737 17 C 4.625887 1.340982 3.982214 4.133982 4.350211 18 C 5.554432 2.408150 3.567968 5.049519 5.307779 19 C 5.756296 3.567238 2.347157 4.837311 5.073403 20 C 5.090953 4.064926 1.349790 3.787362 4.029302 21 C 2.868282 4.861275 3.279033 2.400295 3.206630 22 C 1.743979 4.999824 4.701663 2.897951 3.851569 23 C 1.714468 5.955726 7.082475 4.493493 5.400219 24 C 2.543713 6.140636 6.701867 4.926858 5.886726 25 C 3.989449 7.172376 7.768253 6.382400 7.346027 26 C 4.702340 8.075858 9.103394 7.341868 8.292120 27 C 6.078397 9.161626 10.157025 8.677262 9.634452 28 C 6.764903 9.439025 10.052731 9.151894 10.117767 29 C 6.301485 8.690614 8.869595 8.412637 9.369286 30 C 4.984974 7.538016 7.647061 7.027636 7.982914 31 C 8.198681 10.703625 11.319000 10.583015 11.549215 32 H 7.358402 6.777304 5.287391 4.628118 3.692146 33 H 7.414794 7.303690 2.668094 4.959934 4.646374 34 H 2.935183 2.589152 4.468993 2.439331 2.765482 35 H 6.156488 2.686993 4.499865 6.011494 6.322970 36 H 3.746471 5.605608 3.100959 3.329861 4.066978 37 H 2.445412 6.536573 8.110619 5.261905 6.110526 38 H 4.423786 8.104031 9.429107 7.189783 8.107651 39 H 6.777289 9.939398 11.171138 9.469073 10.413657 40 H 7.129226 9.157492 9.021925 9.036381 9.976011 41 H 4.920211 7.096108 6.724253 6.583797 7.511678 42 H 5.276451 6.509782 2.258744 3.356428 3.550297 43 H 4.720332 6.964690 3.799637 2.590053 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619978 6.142710 0.000000 10 N 15.690288 14.234342 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819765 15.424133 12 C 1.321338 2.198802 1.341661 7.192435 14.598436 13 C 3.609509 2.431492 1.454543 4.894488 12.337362 14 C 4.487995 2.871640 2.438829 3.775486 11.376923 15 C 4.925933 3.716163 3.271736 3.609194 10.993523 16 C 5.567462 4.213576 4.203588 4.023553 11.138024 17 C 6.151789 5.158396 5.132640 4.816358 11.375220 18 C 6.404297 5.818727 5.492182 5.078640 11.234440 19 C 5.611601 5.280369 4.688487 5.040928 11.465594 20 C 4.706005 4.194269 3.475000 4.543026 11.514162 21 C 5.781614 4.333143 3.758426 2.409430 9.954670 22 C 7.088228 5.394848 5.043147 1.300228 8.874958 23 C 9.193345 7.252288 7.176653 2.307780 7.766708 24 C 9.304813 7.565027 7.249220 1.377644 6.863800 25 C 10.633391 8.977554 8.575962 2.459426 5.388839 26 C 11.809309 10.034613 9.737907 3.740651 4.831591 27 C 13.045132 11.337285 10.973671 4.879268 3.508944 28 C 13.220988 11.686597 11.179087 5.072663 2.596050 29 C 12.191758 10.803098 10.192256 4.226008 3.509945 30 C 10.862980 9.428871 8.851604 2.840320 4.833520 31 C 14.583488 13.095669 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576344 16.185365 33 H 2.151938 3.226383 2.129342 7.331535 14.509833 34 H 5.894300 4.218075 4.477549 4.119737 11.225384 35 H 7.448489 6.903200 6.570964 5.474409 10.937309 36 H 6.026705 4.879629 4.034413 2.564797 9.715330 37 H 10.052089 8.029080 8.068971 3.350892 7.730580 38 H 11.846406 9.943390 9.782249 4.094710 5.635357 39 H 13.955863 12.175952 11.877075 5.844904 3.487276 40 H 12.514659 11.283039 10.572279 4.860805 3.489032 41 H 10.086268 8.803278 8.125966 2.466298 5.652423 42 H 3.931495 3.305283 2.069411 4.941665 12.123986 43 H 4.147419 2.789982 2.085688 5.107590 12.423524 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062561 3.620617 1.516421 0.000000 15 C 4.651658 4.123914 2.679836 1.556810 0.000000 16 C 5.054765 5.058658 3.892843 2.587049 1.483644 17 C 5.768377 5.749565 4.984890 3.820854 2.456185 18 C 6.323595 5.872440 5.296600 4.363461 2.818346 19 C 5.754438 4.921003 4.476761 3.858977 2.417107 20 C 4.815782 3.857226 3.150639 2.663621 1.473781 21 C 5.482136 4.792819 2.596565 1.471411 1.575565 22 C 6.616659 6.176478 3.879162 2.616941 2.673205 23 C 8.507461 8.404663 6.080721 4.784810 4.870150 24 C 8.802690 8.378493 6.030825 4.829511 4.729999 25 C 10.203437 9.648872 7.307357 6.184194 5.974191 26 C 11.285935 10.868873 8.483732 7.328114 7.195641 27 C 12.579608 12.061614 9.688011 8.579704 8.374954 28 C 12.891496 12.166952 9.866480 8.845753 8.518956 29 C 11.965871 11.099467 8.883863 7.933782 7.525707 30 C 10.599853 9.794759 7.556435 6.562998 6.190471 31 C 14.291725 13.506369 11.228326 10.243971 9.882115 32 H 1.080276 3.135951 4.463152 4.879595 5.419902 33 H 3.151397 1.080335 2.874137 4.065701 4.433475 34 H 5.149543 5.491356 4.171492 2.767695 2.225735 35 H 7.391333 6.921453 6.321633 5.349448 3.795242 36 H 5.952338 4.887298 2.759249 2.183888 2.210241 37 H 9.278937 9.327621 7.024234 5.724510 5.841905 38 H 11.210049 10.980669 8.580051 7.379473 7.366652 39 H 13.431723 13.001137 10.602650 9.474140 9.315731 40 H 12.398640 11.382397 9.272062 8.418286 7.928013 41 H 9.924900 8.984274 6.846225 5.938455 5.481046 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897867 3.170899 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361431 1.330510 0.000000 21 C 2.636337 3.729876 4.052069 3.624839 2.650159 22 C 3.092656 4.135013 4.649196 4.579706 3.878134 23 C 4.718193 5.569398 6.307007 6.611236 6.137375 24 C 4.833690 5.573189 6.001678 6.182338 5.779595 25 C 6.094660 6.660935 6.900953 7.105808 6.849902 26 C 7.172724 7.727995 8.082105 8.395395 8.157416 27 C 8.381234 8.833802 9.055016 9.369104 9.222054 28 C 8.656461 9.010096 9.005389 9.230119 9.168013 29 C 7.798021 8.124700 7.972099 8.083570 8.035575 30 C 6.483521 6.908623 6.851690 6.937810 6.793235 31 C 10.024043 10.306599 10.218823 10.447909 10.453118 32 H 5.582333 6.220294 6.902678 6.486643 5.656840 33 H 5.540258 6.146034 6.023089 4.903324 3.887686 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385027 4.368149 3.693208 2.727979 37 H 5.536808 6.330110 7.157619 7.569117 7.140504 38 H 7.225907 7.855975 8.393585 8.769919 8.468438 39 H 9.246937 9.701288 9.994739 10.366093 10.219152 40 H 8.292947 8.531379 8.197569 8.227288 8.255074 41 H 5.928136 6.327337 6.119267 6.070597 5.927829 42 H 4.310609 5.248959 5.263814 4.244435 2.945130 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309960 7.333520 9.053360 9.471158 10.902311 33 H 5.002886 6.454103 8.788203 8.598627 9.772777 34 H 2.964923 3.067699 4.270516 4.687955 6.036493 35 H 4.858424 5.260349 6.671359 6.278305 6.992169 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292707 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406431 40 H 6.951289 6.156307 5.896652 4.634809 3.406415 41 H 4.470462 3.733066 4.038158 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199315 7.343158 43 H 3.081659 4.108574 6.086779 6.124493 7.397223 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923000 13.244602 13.629701 12.757669 11.381149 33 H 11.050511 12.173471 12.159544 11.018949 9.769883 34 H 6.968391 8.247918 8.695372 7.980247 6.649368 35 H 8.122227 8.979001 8.848387 7.833066 6.839010 36 H 6.261121 7.325519 7.309321 6.224358 4.934106 37 H 2.912919 4.246633 5.282463 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150544 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601379 9.716049 9.741272 8.657732 7.390705 43 H 8.486354 9.700932 9.954392 9.052013 7.739478 31 32 33 34 35 31 C 0.000000 32 H 15.043796 0.000000 33 H 13.450372 4.167248 0.000000 34 H 10.092832 5.545541 6.112554 0.000000 35 H 9.976190 7.940898 7.014269 4.185935 0.000000 36 H 8.628588 6.877394 4.862724 3.975740 5.102258 37 H 6.624868 9.745703 9.765949 4.961050 7.463612 38 H 4.587226 11.773287 11.260094 6.861037 8.498127 39 H 2.673160 14.057182 13.151627 9.032896 9.902184 40 H 2.673733 13.235324 11.204422 8.595523 7.992960 41 H 4.601417 10.754044 8.888954 6.245454 6.144798 42 H 11.049364 5.193822 2.567973 4.796048 6.230219 43 H 11.315238 4.804203 3.524011 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610023 2.252476 0.000000 39 H 8.324512 4.699806 2.461203 0.000000 40 H 6.547596 6.332084 4.958370 4.300149 0.000000 41 H 4.131950 4.784581 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828697 10.682537 8.926437 43 H 3.233016 6.967310 8.513384 10.567616 9.494030 41 42 43 41 H 0.000000 42 H 6.576252 0.000000 43 H 7.116801 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972479545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000032 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000583 -0.000000373 -0.000000713 2 9 -0.000000301 0.000000198 0.000000455 3 9 -0.000000660 0.000001430 0.000000422 4 8 0.000000258 0.000000886 -0.000000666 5 1 0.000000287 0.000001238 -0.000000879 6 7 -0.000000471 0.000002639 -0.000000259 7 7 -0.000000190 0.000001962 -0.000000736 8 7 -0.000000176 0.000001910 -0.000000389 9 7 0.000000060 -0.000000554 0.000000156 10 7 0.000000361 -0.000003462 0.000000766 11 6 -0.000000114 0.000002574 -0.000000693 12 6 -0.000000549 0.000002477 -0.000000366 13 6 -0.000000152 0.000001451 -0.000000310 14 6 0.000000026 0.000000997 -0.000000346 15 6 -0.000000220 0.000000565 0.000000158 16 6 -0.000000254 0.000000433 0.000000043 17 6 -0.000000584 0.000000539 0.000000395 18 6 -0.000000620 0.000000482 0.000000927 19 6 -0.000001137 0.000000566 0.000000927 20 6 -0.000000798 0.000001190 0.000000544 21 6 0.000000029 0.000000430 -0.000000119 22 6 0.000000158 -0.000000084 -0.000000203 23 6 0.000000690 -0.000000879 -0.000000481 24 6 0.000000482 -0.000000961 -0.000000279 25 6 0.000000409 -0.000001572 0.000000024 26 6 0.000000736 -0.000001973 -0.000000288 27 6 0.000000633 -0.000002762 -0.000000084 28 6 0.000000415 -0.000002539 0.000000332 29 6 0.000000219 -0.000001940 0.000000472 30 6 0.000000140 -0.000001648 0.000000375 31 6 0.000000255 -0.000002855 0.000001050 32 1 -0.000000110 0.000002656 -0.000000823 33 1 -0.000000706 0.000002414 0.000000045 34 1 0.000000076 0.000000317 -0.000000239 35 1 -0.000000900 0.000000074 0.000001191 36 1 -0.000000202 0.000000476 0.000000117 37 1 0.000000967 -0.000001225 -0.000000793 38 1 0.000000913 -0.000001960 -0.000000491 39 1 0.000000856 -0.000002866 -0.000000087 40 1 -0.000000118 -0.000002029 0.000001017 41 1 -0.000000099 -0.000001207 0.000000647 42 1 -0.000000308 0.000001496 -0.000000111 43 1 0.000000113 0.000001488 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000064 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= 2.27D-11 DEPred=-3.75D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.12427409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56530 0.43470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 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0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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=-1.536287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602510 5.320571 7.275795 2 9 0 -1.119163 7.952025 3.828835 3 9 0 3.884840 9.618820 3.853051 4 8 0 3.103400 5.632186 4.900494 5 1 0 3.261714 5.388481 3.966743 6 7 0 5.284402 7.423982 0.958186 7 7 0 4.383078 6.024223 2.473702 8 7 0 4.961326 7.076821 3.091387 9 7 0 2.044164 7.546158 8.476810 10 7 0 -0.357457 9.391278 15.466267 11 6 0 4.599618 6.279324 1.195770 12 6 0 5.489954 7.900230 2.173452 13 6 0 4.931848 7.178745 4.542055 14 6 0 3.527095 6.935596 5.058853 15 6 0 2.413296 8.014034 4.917158 16 6 0 1.054576 7.524840 4.576908 17 6 0 0.110742 8.382437 4.145554 18 6 0 0.345727 9.813692 4.261824 19 6 0 1.634872 10.188156 4.203259 20 6 0 2.660061 9.353686 4.354602 21 6 0 3.056720 7.588224 6.290874 22 6 0 2.273432 6.928334 7.355952 23 6 0 0.972451 5.537696 8.855441 24 6 0 1.307105 6.770667 9.344716 25 6 0 0.949174 7.317500 10.667127 26 6 0 0.335711 6.520336 11.642462 27 6 0 -0.004037 7.049161 12.877393 28 6 0 0.273113 8.393237 13.154175 29 6 0 0.890778 9.198530 12.191444 30 6 0 1.224913 8.659416 10.958119 31 6 0 -0.076181 8.946307 14.435014 32 1 0 4.250945 5.616886 0.416925 33 1 0 5.997914 8.817134 2.434961 34 1 0 0.823178 6.473120 4.691307 35 1 0 -0.477186 10.450424 4.581034 36 1 0 3.682834 8.380612 6.688897 37 1 0 0.394928 4.755508 9.325792 38 1 0 0.127365 5.474667 11.443538 39 1 0 -0.477920 6.429131 13.629892 40 1 0 1.103687 10.238271 12.413235 41 1 0 1.703093 9.273192 10.204131 42 1 0 5.311349 8.158872 4.820292 43 1 0 5.575033 6.403491 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119920 0.000000 3 F 5.949719 5.274357 0.000000 4 O 2.826982 4.935600 4.195359 0.000000 5 H 3.702351 5.077682 4.277497 0.977930 0.000000 6 N 7.608735 7.037406 3.893113 4.848618 4.157636 7 N 5.593459 5.985604 3.882264 2.771387 1.972509 8 N 5.645824 6.187257 2.863689 2.968455 2.550572 9 N 2.567242 5.636935 5.391026 4.192291 5.145746 10 N 9.353928 11.750808 12.365907 11.736434 12.702750 11 C 6.846062 6.514247 4.327157 4.047522 3.203416 12 C 6.913810 6.813472 2.889810 4.275093 3.806551 13 C 4.691549 6.141773 2.743159 2.421476 2.515030 14 C 3.350696 4.912615 2.963382 1.379664 1.912249 15 C 3.670870 3.696831 2.423449 2.479864 2.918327 16 C 3.527467 2.338214 3.594317 2.807940 3.131739 17 C 4.625884 1.340981 3.982213 4.133984 4.350215 18 C 5.554427 2.408150 3.567967 5.049520 5.307782 19 C 5.756292 3.567237 2.347157 4.837311 5.073405 20 C 5.090953 4.064926 1.349790 3.787363 4.029302 21 C 2.868282 4.861273 3.279037 2.400295 3.206630 22 C 1.743979 4.999820 4.701666 2.897951 3.851570 23 C 1.714468 5.955720 7.082478 4.493493 5.400219 24 C 2.543713 6.140629 6.701872 4.926858 5.886726 25 C 3.989449 7.172369 7.768259 6.382400 7.346027 26 C 4.702340 8.075838 9.103398 7.341870 8.292121 27 C 6.078397 9.161608 10.157030 8.677263 9.634452 28 C 6.764903 9.439018 10.052737 9.151894 10.117767 29 C 6.301486 8.690619 8.869602 8.412636 9.369286 30 C 4.984974 7.538022 7.647068 7.027635 7.982914 31 C 8.198682 10.703619 11.319006 10.583015 11.549216 32 H 7.358404 6.777319 5.287388 4.628119 3.692147 33 H 7.414796 7.303703 2.668101 4.959935 4.646375 34 H 2.935183 2.589152 4.468991 2.439332 2.765482 35 H 6.156480 2.686993 4.499866 6.011494 6.322973 36 H 3.746471 5.605606 3.100966 3.329861 4.066978 37 H 2.445412 6.536568 8.110622 5.261905 6.110526 38 H 4.423785 8.104001 9.429110 7.189786 8.107653 39 H 6.777289 9.939373 11.171142 9.469074 10.413659 40 H 7.129227 9.157505 9.021933 9.036379 9.976010 41 H 4.920211 7.096126 6.724261 6.583794 7.511677 42 H 5.276451 6.509782 2.258746 3.356429 3.550298 43 H 4.720332 6.964693 3.799639 2.590055 2.717234 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188026 6.619978 6.142710 0.000000 10 N 15.690291 14.234342 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424135 12 C 1.321338 2.198802 1.341661 7.192438 14.598438 13 C 3.609509 2.431493 1.454543 4.894487 12.337360 14 C 4.487997 2.871640 2.438829 3.775486 11.376923 15 C 4.925938 3.716163 3.271737 3.609195 10.993525 16 C 5.567471 4.213578 4.203592 4.023552 11.138024 17 C 6.151805 5.158402 5.132647 4.816353 11.375216 18 C 6.404314 5.818733 5.492189 5.078632 11.234432 19 C 5.611615 5.280373 4.688492 5.040923 11.465590 20 C 4.706013 4.194269 3.475003 4.543026 11.514163 21 C 5.781617 4.333142 3.758427 2.409430 9.954670 22 C 7.088230 5.394848 5.043147 1.300228 8.874959 23 C 9.193347 7.252288 7.176653 2.307780 7.766709 24 C 9.304816 7.565026 7.249220 1.377644 6.863800 25 C 10.633394 8.977554 8.575962 2.459426 5.388839 26 C 11.809313 10.034614 9.737909 3.740652 4.831591 27 C 13.045135 11.337286 10.973673 4.879269 3.508945 28 C 13.220991 11.686596 11.179087 5.072663 2.596050 29 C 12.191760 10.803096 10.192254 4.226007 3.509945 30 C 10.862983 9.428869 8.851602 2.840318 4.833521 31 C 14.583491 13.095669 12.551866 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185367 33 H 2.151938 3.226383 2.129342 7.331538 14.509835 34 H 5.894306 4.218076 4.477551 4.119738 11.225387 35 H 7.448507 6.903206 6.570970 5.474398 10.937296 36 H 6.026708 4.879629 4.034413 2.564797 9.715329 37 H 10.052091 8.029079 8.068971 3.350892 7.730581 38 H 11.846411 9.943392 9.782254 4.094712 5.635357 39 H 13.955867 12.175953 11.877079 5.844905 3.487277 40 H 12.514661 11.283037 10.572275 4.860804 3.489032 41 H 10.086270 8.803275 8.125961 2.466296 5.652424 42 H 3.931495 3.305283 2.069411 4.941664 12.123984 43 H 4.147418 2.789984 2.085688 5.107588 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620619 1.516421 0.000000 15 C 4.651661 4.123918 2.679835 1.556809 0.000000 16 C 5.054772 5.058665 3.892844 2.587050 1.483644 17 C 5.768389 5.749577 4.984892 3.820855 2.456186 18 C 6.323609 5.872454 5.296601 4.363461 2.818346 19 C 5.754448 4.921015 4.476761 3.858976 2.417106 20 C 4.815787 3.857233 3.150639 2.663621 1.473781 21 C 5.482138 4.792822 2.596564 1.471411 1.575564 22 C 6.616660 6.176480 3.879161 2.616942 2.673205 23 C 8.507462 8.404665 6.080721 4.784810 4.870150 24 C 8.802692 8.378495 6.030824 4.829511 4.729999 25 C 10.203438 9.648875 7.307356 6.184194 5.974191 26 C 11.285937 10.868877 8.483735 7.328116 7.195638 27 C 12.579610 12.061617 9.688013 8.579705 8.374952 28 C 12.891498 12.166954 9.866478 8.845753 8.518957 29 C 11.965872 11.099467 8.883857 7.933781 7.525711 30 C 10.599855 9.794759 7.556429 6.562997 6.190475 31 C 14.291727 13.506371 11.228324 10.243971 9.882116 32 H 1.080276 3.135951 4.463153 4.879596 5.419905 33 H 3.151397 1.080335 2.874137 4.065703 4.433481 34 H 5.149547 5.491360 4.171493 2.767695 2.225736 35 H 7.391347 6.921466 6.321633 5.349447 3.795241 36 H 5.952340 4.887300 2.759248 2.183888 2.210241 37 H 9.278938 9.327622 7.024233 5.724510 5.841905 38 H 11.210052 10.980675 8.580058 7.379476 7.366648 39 H 13.431725 13.001142 10.602655 9.474142 9.315728 40 H 12.398641 11.382396 9.272054 8.418283 7.928018 41 H 9.924901 8.984272 6.846215 5.938452 5.481054 42 H 4.144444 2.665438 1.087237 2.176437 2.903287 43 H 3.897867 3.170898 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751292 2.363667 1.343706 0.000000 20 C 2.443703 2.736066 2.361431 1.330510 0.000000 21 C 2.636337 3.729873 4.052065 3.624836 2.650159 22 C 3.092655 4.135009 4.649190 4.579702 3.878134 23 C 4.718192 5.569393 6.307000 6.611231 6.137375 24 C 4.833688 5.573184 6.001670 6.182333 5.779595 25 C 6.094659 6.660929 6.900944 7.105803 6.849902 26 C 7.172716 7.727980 8.082086 8.395384 8.157413 27 C 8.381228 8.833788 9.054998 9.369093 9.222051 28 C 8.656461 9.010091 9.005380 9.230114 9.168013 29 C 7.798027 8.124704 7.972100 8.083571 8.035579 30 C 6.483528 6.908628 6.851692 6.937812 6.793239 31 C 10.024043 10.306594 10.218815 10.447904 10.453119 32 H 5.582339 6.220307 6.902692 6.486653 5.656844 33 H 5.540266 6.146046 6.023103 4.903337 3.887694 34 H 1.082934 2.109717 3.401741 3.833866 3.432954 35 H 3.302326 2.193598 1.088351 2.161547 3.331129 36 H 3.478589 4.385025 4.368145 3.693205 2.727980 37 H 5.536807 6.330106 7.157613 7.569112 7.140504 38 H 7.225894 7.855952 8.393559 8.769902 8.468433 39 H 9.246927 9.701268 9.994717 10.366078 10.219147 40 H 8.292957 8.531390 8.197577 8.227294 8.255081 41 H 5.928149 6.327352 6.119281 6.070607 5.927837 42 H 4.310609 5.248959 5.263813 4.244433 2.945128 43 H 4.673818 5.869449 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721800 3.022996 2.507171 1.401102 27 C 7.282929 5.973925 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488537 5.517926 4.953513 3.764532 2.421822 30 C 5.127001 4.131784 3.772284 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309962 7.333522 9.053361 9.471159 10.902312 33 H 5.002890 6.454106 8.788205 8.598630 9.772780 34 H 2.964924 3.067701 4.270517 4.687956 6.036495 35 H 4.858418 5.260341 6.671349 6.278293 6.992156 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292709 4.840156 2.723304 2.734311 2.161994 39 H 8.227902 6.868877 5.068887 4.654642 3.406432 40 H 6.951287 6.156306 5.896654 4.634809 3.406416 41 H 4.470459 3.733065 4.038160 2.675450 2.146507 42 H 2.751655 4.144000 6.479123 6.199315 7.343157 43 H 3.081657 4.108573 6.086778 6.124491 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629703 12.757671 11.381152 33 H 11.050516 12.173476 12.159546 11.018949 9.769884 34 H 6.968387 8.247915 8.695375 7.980255 6.649376 35 H 8.122202 8.978977 8.848373 7.833065 6.839010 36 H 6.261123 7.325521 7.309320 6.224354 4.934101 37 H 2.912917 4.246632 5.282464 5.310204 4.312060 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601383 9.716052 9.741270 8.657726 7.390698 43 H 8.486358 9.700934 9.954388 9.052003 7.739467 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450375 4.167248 0.000000 34 H 10.092835 5.545544 6.112560 0.000000 35 H 9.976177 7.940913 7.014283 4.185935 0.000000 36 H 8.628588 6.877395 4.862728 3.975742 5.102252 37 H 6.624869 9.745704 9.765951 4.961052 7.463603 38 H 4.587226 11.773288 11.260101 6.861026 8.498094 39 H 2.673161 14.057184 13.151634 9.032890 9.902153 40 H 2.673733 13.235327 11.204420 8.595534 7.992968 41 H 4.601418 10.754046 8.888952 6.245469 6.144812 42 H 11.049363 5.193822 2.567973 4.796048 6.230216 43 H 11.315234 4.804204 3.524008 4.760388 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610029 2.252471 0.000000 39 H 8.324516 4.699804 2.461203 0.000000 40 H 6.547590 6.332087 4.958371 4.300149 0.000000 41 H 4.131941 4.784584 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828705 10.682542 8.926427 43 H 3.233013 6.967309 8.513395 10.567622 9.494015 41 42 43 41 H 0.000000 42 H 6.576241 0.000000 43 H 7.116784 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970634166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000012 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3218 972. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000000130 -0.000000709 2 9 -0.000000455 0.000000160 0.000000391 3 9 -0.000000875 0.000001425 0.000000567 4 8 0.000000263 0.000000882 -0.000000710 5 1 0.000000281 0.000001222 -0.000000847 6 7 -0.000000579 0.000002783 -0.000000405 7 7 0.000000110 0.000002023 -0.000000629 8 7 -0.000000282 0.000001937 -0.000000503 9 7 0.000000216 -0.000000551 -0.000000124 10 7 0.000000352 -0.000003439 0.000000818 11 6 -0.000000211 0.000002480 -0.000000666 12 6 -0.000000514 0.000002340 -0.000000072 13 6 -0.000000101 0.000001481 -0.000000428 14 6 0.000000016 0.000001085 -0.000000290 15 6 -0.000000470 0.000000724 -0.000000015 16 6 -0.000000144 0.000000507 0.000000110 17 6 -0.000000313 0.000000387 0.000000520 18 6 -0.000001013 0.000000238 0.000000841 19 6 -0.000000718 0.000000929 0.000000884 20 6 -0.000000536 0.000000799 0.000000575 21 6 -0.000000097 0.000000384 0.000000056 22 6 0.000000236 -0.000000148 -0.000000297 23 6 0.000000673 -0.000000985 -0.000000554 24 6 0.000000396 -0.000001026 -0.000000144 25 6 0.000000414 -0.000001516 0.000000052 26 6 0.000000701 -0.000002000 -0.000000109 27 6 0.000000729 -0.000002477 0.000000026 28 6 0.000000385 -0.000002539 0.000000410 29 6 0.000000045 -0.000002077 0.000000667 30 6 0.000000097 -0.000001519 0.000000456 31 6 0.000000370 -0.000003040 0.000000622 32 1 -0.000000108 0.000002650 -0.000000856 33 1 -0.000000736 0.000002427 0.000000015 34 1 0.000000079 0.000000446 -0.000000234 35 1 -0.000000940 0.000000148 0.000001187 36 1 -0.000000227 0.000000431 0.000000079 37 1 0.000000922 -0.000001255 -0.000000755 38 1 0.000000968 -0.000002012 -0.000000505 39 1 0.000000948 -0.000002859 -0.000000131 40 1 -0.000000176 -0.000002071 0.000000958 41 1 -0.000000138 -0.000001185 0.000000581 42 1 -0.000000338 0.000001442 -0.000000115 43 1 0.000000105 0.000001499 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000045 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= -3.46D-11 DEPred=-1.54D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.80614394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55321 0.44679 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 3.29564 -0.00000 -0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.622337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602507 5.320573 7.275794 2 9 0 -1.119160 7.952028 3.828828 3 9 0 3.884845 9.618821 3.853056 4 8 0 3.103398 5.632186 4.900495 5 1 0 3.261713 5.388481 3.966743 6 7 0 5.284398 7.423982 0.958187 7 7 0 4.383078 6.024221 2.473703 8 7 0 4.961325 7.076820 3.091388 9 7 0 2.044163 7.546158 8.476810 10 7 0 -0.357455 9.391276 15.466270 11 6 0 4.599616 6.279323 1.195771 12 6 0 5.489951 7.900230 2.173453 13 6 0 4.931848 7.178743 4.542057 14 6 0 3.527094 6.935596 5.058854 15 6 0 2.413296 8.014035 4.917158 16 6 0 1.054577 7.524842 4.576906 17 6 0 0.110745 8.382439 4.145549 18 6 0 0.345730 9.813694 4.261817 19 6 0 1.634876 10.188157 4.203256 20 6 0 2.660064 9.353687 4.354602 21 6 0 3.056719 7.588224 6.290874 22 6 0 2.273431 6.928334 7.355952 23 6 0 0.972449 5.537697 8.855441 24 6 0 1.307103 6.770668 9.344716 25 6 0 0.949173 7.317500 10.667128 26 6 0 0.335717 6.520334 11.642465 27 6 0 -0.004030 7.049158 12.877396 28 6 0 0.273114 8.393236 13.154176 29 6 0 0.890772 9.198531 12.191442 30 6 0 1.224906 8.659417 10.958117 31 6 0 -0.076179 8.946305 14.435016 32 1 0 4.250944 5.616885 0.416926 33 1 0 5.997909 8.817135 2.434962 34 1 0 0.823178 6.473122 4.691307 35 1 0 -0.477183 10.450427 4.581024 36 1 0 3.682834 8.380611 6.688898 37 1 0 0.394925 4.755510 9.325791 38 1 0 0.127377 5.474663 11.443542 39 1 0 -0.477908 6.429126 13.629898 40 1 0 1.103675 10.238273 12.413232 41 1 0 1.703081 9.273196 10.204127 42 1 0 5.311351 8.158868 4.820294 43 1 0 5.575032 6.403488 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949717 5.274358 0.000000 4 O 2.826982 4.935598 4.195359 0.000000 5 H 3.702350 5.077680 4.277498 0.977930 0.000000 6 N 7.608733 7.037397 3.893113 4.848617 4.157635 7 N 5.593458 5.985602 3.882267 2.771388 1.972509 8 N 5.645823 6.187254 2.863690 2.968455 2.550572 9 N 2.567242 5.636939 5.391024 4.192291 5.145746 10 N 9.353928 11.750816 12.365905 11.736433 12.702750 11 C 6.846061 6.514240 4.327159 4.047522 3.203416 12 C 6.913808 6.813465 2.889808 4.275092 3.806549 13 C 4.691549 6.141772 2.743158 2.421476 2.515030 14 C 3.350695 4.912614 2.963381 1.379664 1.912250 15 C 3.670870 3.696830 2.423449 2.479864 2.918327 16 C 3.527467 2.338214 3.594318 2.807939 3.131738 17 C 4.625886 1.340981 3.982213 4.133982 4.350214 18 C 5.554430 2.408150 3.567967 5.049520 5.307781 19 C 5.756294 3.567237 2.347157 4.837311 5.073404 20 C 5.090953 4.064926 1.349790 3.787362 4.029302 21 C 2.868282 4.861274 3.279035 2.400295 3.206630 22 C 1.743979 4.999822 4.701664 2.897950 3.851569 23 C 1.714468 5.955725 7.082476 4.493492 5.400218 24 C 2.543713 6.140634 6.701869 4.926857 5.886725 25 C 3.989449 7.172375 7.768256 6.382399 7.346026 26 C 4.702340 8.075849 9.103396 7.341868 8.292120 27 C 6.078397 9.161619 10.157028 8.677262 9.634452 28 C 6.764903 9.439026 10.052735 9.151894 10.117766 29 C 6.301486 8.690622 8.869600 8.412636 9.369286 30 C 4.984974 7.538024 7.647066 7.027635 7.982914 31 C 8.198681 10.703627 11.319004 10.583014 11.549215 32 H 7.358402 6.777313 5.287392 4.628118 3.692146 33 H 7.414794 7.303694 2.668096 4.959934 4.646374 34 H 2.935183 2.589152 4.468992 2.439331 2.765482 35 H 6.156484 2.686993 4.499865 6.011494 6.322972 36 H 3.746471 5.605607 3.100962 3.329861 4.066978 37 H 2.445412 6.536573 8.110620 5.261904 6.110525 38 H 4.423785 8.104015 9.429108 7.189784 8.107652 39 H 6.777289 9.939386 11.171141 9.469073 10.413657 40 H 7.129227 9.157506 9.021931 9.036379 9.976010 41 H 4.920211 7.096124 6.724258 6.583795 7.511678 42 H 5.276451 6.509782 2.258745 3.356429 3.550298 43 H 4.720331 6.964691 3.799638 2.590054 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188024 6.619978 6.142710 0.000000 10 N 15.690290 14.234342 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192436 14.598437 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487996 2.871641 2.438829 3.775486 11.376923 15 C 4.925935 3.716164 3.271737 3.609195 10.993526 16 C 5.567466 4.213579 4.203590 4.023554 11.138027 17 C 6.151796 5.158401 5.132644 4.816357 11.375222 18 C 6.404305 5.818732 5.492186 5.078637 11.234441 19 C 5.611608 5.280373 4.688490 5.040927 11.465596 20 C 4.706010 4.194271 3.475002 4.543026 11.514164 21 C 5.781616 4.333143 3.758427 2.409430 9.954670 22 C 7.088229 5.394848 5.043147 1.300228 8.874959 23 C 9.193345 7.252287 7.176652 2.307780 7.766709 24 C 9.304814 7.565027 7.249219 1.377644 6.863800 25 C 10.633392 8.977554 8.575962 2.459426 5.388839 26 C 11.809311 10.034613 9.737908 3.740652 4.831591 27 C 13.045133 11.337285 10.973672 4.879269 3.508945 28 C 13.220990 11.686597 11.179087 5.072663 2.596050 29 C 12.191760 10.803097 10.192255 4.226008 3.509945 30 C 10.862982 9.428870 8.851603 2.840319 4.833521 31 C 14.583490 13.095670 12.551866 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185367 33 H 2.151938 3.226383 2.129342 7.331536 14.509834 34 H 5.894302 4.218076 4.477550 4.119738 11.225388 35 H 7.448498 6.903205 6.570967 5.474404 10.937308 36 H 6.026707 4.879630 4.034413 2.564797 9.715330 37 H 10.052089 8.029079 8.068970 3.350892 7.730581 38 H 11.846408 9.943391 9.782252 4.094711 5.635357 39 H 13.955865 12.175952 11.877077 5.844905 3.487277 40 H 12.514661 11.283038 10.572277 4.860804 3.489032 41 H 10.086270 8.803277 8.125964 2.466297 5.652424 42 H 3.931495 3.305283 2.069411 4.941664 12.123985 43 H 4.147418 2.789982 2.085688 5.107588 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620617 1.516421 0.000000 15 C 4.651660 4.123915 2.679835 1.556809 0.000000 16 C 5.054769 5.058661 3.892843 2.587049 1.483644 17 C 5.768384 5.749570 4.984891 3.820854 2.456186 18 C 6.323603 5.872446 5.296601 4.363461 2.818346 19 C 5.754445 4.921008 4.476761 3.858976 2.417106 20 C 4.815786 3.857229 3.150639 2.663621 1.473781 21 C 5.482137 4.792820 2.596564 1.471411 1.575565 22 C 6.616659 6.176478 3.879162 2.616941 2.673205 23 C 8.507461 8.404663 6.080720 4.784810 4.870150 24 C 8.802691 8.378493 6.030824 4.829511 4.730000 25 C 10.203438 9.648873 7.307356 6.184194 5.974192 26 C 11.285936 10.868875 8.483733 7.328115 7.195640 27 C 12.579609 12.061615 9.688012 8.579705 8.374953 28 C 12.891497 12.166952 9.866479 8.845752 8.518957 29 C 11.965872 11.099467 8.883859 7.933781 7.525711 30 C 10.599855 9.794759 7.556431 6.562997 6.190474 31 C 14.291727 13.506370 11.228324 10.243971 9.882117 32 H 1.080276 3.135951 4.463153 4.879596 5.419905 33 H 3.151397 1.080335 2.874137 4.065701 4.433477 34 H 5.149545 5.491357 4.171492 2.767695 2.225736 35 H 7.391341 6.921459 6.321633 5.349448 3.795241 36 H 5.952339 4.887299 2.759249 2.183888 2.210241 37 H 9.278937 9.327621 7.024233 5.724510 5.841905 38 H 11.210050 10.980671 8.580055 7.379475 7.366650 39 H 13.431724 13.001139 10.602653 9.474141 9.315730 40 H 12.398642 11.382396 9.272057 8.418284 7.928018 41 H 9.924902 8.984273 6.846219 5.938454 5.481052 42 H 4.144445 2.665438 1.087237 2.176438 2.903288 43 H 3.897867 3.170899 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443703 2.736066 2.361431 1.330510 0.000000 21 C 2.636337 3.729875 4.052067 3.624837 2.650159 22 C 3.092656 4.135012 4.649194 4.579705 3.878134 23 C 4.718193 5.569397 6.307005 6.611234 6.137375 24 C 4.833690 5.573188 6.001676 6.182337 5.779596 25 C 6.094661 6.660934 6.900951 7.105807 6.849903 26 C 7.172721 7.727988 8.082097 8.395390 8.157415 27 C 8.381232 8.833797 9.055009 9.369100 9.222053 28 C 8.656463 9.010097 9.005388 9.230120 9.168015 29 C 7.798027 8.124706 7.972105 8.083575 8.035579 30 C 6.483527 6.908629 6.851696 6.937815 6.793239 31 C 10.024046 10.306601 10.218823 10.447910 10.453120 32 H 5.582337 6.220303 6.902687 6.486651 5.656844 33 H 5.540260 6.146037 6.023094 4.903328 3.887688 34 H 1.082934 2.109717 3.401741 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385026 4.368147 3.693207 2.727979 37 H 5.536808 6.330110 7.157617 7.569115 7.140505 38 H 7.225900 7.855963 8.393572 8.769911 8.468436 39 H 9.246932 9.701279 9.994729 10.366087 10.219150 40 H 8.292956 8.531390 8.197580 8.227296 8.255080 41 H 5.928146 6.327350 6.119280 6.070607 5.927836 42 H 4.310609 5.248959 5.263814 4.244434 2.945129 43 H 4.673817 5.869448 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282929 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127002 4.131785 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309961 7.333521 9.053360 9.471159 10.902312 33 H 5.002887 6.454103 8.788203 8.598628 9.772778 34 H 2.964924 3.067700 4.270517 4.687956 6.036496 35 H 4.858421 5.260345 6.671356 6.278301 6.992165 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292708 4.840155 2.723305 2.734310 2.161994 39 H 8.227901 6.868877 5.068887 4.654642 3.406432 40 H 6.951288 6.156306 5.896653 4.634810 3.406416 41 H 4.470460 3.733065 4.038159 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199315 7.343158 43 H 3.081658 4.108573 6.086777 6.124491 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244603 13.629702 12.757671 11.381152 33 H 11.050513 12.173473 12.159545 11.018949 9.769883 34 H 6.968389 8.247918 8.695376 7.980254 6.649375 35 H 8.122216 8.978992 8.848385 7.833071 6.839016 36 H 6.261122 7.325520 7.309321 6.224355 4.934103 37 H 2.912918 4.246632 5.282464 5.310203 4.312059 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601381 9.716051 9.741271 8.657728 7.390701 43 H 8.486355 9.700932 9.954389 9.052006 7.739470 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450373 4.167248 0.000000 34 H 10.092836 5.545543 6.112555 0.000000 35 H 9.976189 7.940908 7.014274 4.185935 0.000000 36 H 8.628588 6.877395 4.862726 3.975741 5.102255 37 H 6.624869 9.745703 9.765949 4.961052 7.463609 38 H 4.587226 11.773287 11.260097 6.861031 8.498110 39 H 2.673161 14.057183 13.151631 9.032894 9.902170 40 H 2.673733 13.235327 11.204421 8.595532 7.992972 41 H 4.601418 10.754047 8.888952 6.245465 6.144812 42 H 11.049363 5.193822 2.567973 4.796048 6.230218 43 H 11.315235 4.804203 3.524011 4.760388 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610027 2.252473 0.000000 39 H 8.324515 4.699805 2.461203 0.000000 40 H 6.547593 6.332086 4.958371 4.300149 0.000000 41 H 4.131945 4.784583 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828702 10.682540 8.926431 43 H 3.233014 6.967308 8.513390 10.567618 9.494019 41 42 43 41 H 0.000000 42 H 6.576246 0.000000 43 H 7.116790 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970817780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2225 2175. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2845 105. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000666 -0.000000114 -0.000000680 2 9 -0.000000495 0.000000172 0.000000395 3 9 -0.000000982 0.000001429 0.000000572 4 8 0.000000321 0.000000875 -0.000000748 5 1 0.000000274 0.000001230 -0.000000806 6 7 -0.000000481 0.000002762 -0.000000443 7 7 0.000000053 0.000002165 -0.000000639 8 7 -0.000000243 0.000001921 -0.000000543 9 7 0.000000235 -0.000000558 -0.000000199 10 7 0.000000351 -0.000003443 0.000000798 11 6 -0.000000255 0.000002384 -0.000000660 12 6 -0.000000557 0.000002341 0.000000043 13 6 -0.000000077 0.000001466 -0.000000467 14 6 -0.000000029 0.000001076 -0.000000321 15 6 -0.000000478 0.000000776 -0.000000027 16 6 -0.000000133 0.000000550 0.000000094 17 6 -0.000000240 0.000000258 0.000000546 18 6 -0.000001070 0.000000282 0.000000892 19 6 -0.000000695 0.000000996 0.000000867 20 6 -0.000000422 0.000000689 0.000000554 21 6 -0.000000125 0.000000389 0.000000078 22 6 0.000000250 -0.000000131 -0.000000295 23 6 0.000000680 -0.000001004 -0.000000575 24 6 0.000000378 -0.000001025 -0.000000076 25 6 0.000000419 -0.000001510 0.000000049 26 6 0.000000677 -0.000001996 -0.000000141 27 6 0.000000670 -0.000002552 -0.000000012 28 6 0.000000397 -0.000002560 0.000000360 29 6 0.000000129 -0.000002034 0.000000613 30 6 0.000000129 -0.000001550 0.000000459 31 6 0.000000331 -0.000002977 0.000000773 32 1 -0.000000109 0.000002646 -0.000000871 33 1 -0.000000727 0.000002424 0.000000013 34 1 0.000000080 0.000000486 -0.000000251 35 1 -0.000000948 0.000000151 0.000001193 36 1 -0.000000238 0.000000416 0.000000083 37 1 0.000000912 -0.000001260 -0.000000742 38 1 0.000000937 -0.000002000 -0.000000513 39 1 0.000000906 -0.000002851 -0.000000133 40 1 -0.000000145 -0.000002068 0.000000981 41 1 -0.000000103 -0.000001192 0.000000594 42 1 -0.000000348 0.000001436 -0.000000108 43 1 0.000000105 0.000001508 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000046 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= 6.37D-12 DEPred=-5.62D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.00551300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 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2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 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0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.354921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602517 5.320570 7.275797 2 9 0 -1.119167 7.952014 3.828843 3 9 0 3.884832 9.618821 3.853045 4 8 0 3.103405 5.632186 4.900495 5 1 0 3.261718 5.388481 3.966743 6 7 0 5.284404 7.423983 0.958185 7 7 0 4.383078 6.024227 2.473702 8 7 0 4.961326 7.076825 3.091386 9 7 0 2.044165 7.546158 8.476809 10 7 0 -0.357459 9.391281 15.466266 11 6 0 4.599620 6.279326 1.195770 12 6 0 5.489956 7.900232 2.173450 13 6 0 4.931848 7.178750 4.542054 14 6 0 3.527096 6.935598 5.058853 15 6 0 2.413294 8.014033 4.917157 16 6 0 1.054575 7.524835 4.576910 17 6 0 0.110738 8.382429 4.145558 18 6 0 0.345720 9.813685 4.261826 19 6 0 1.634864 10.188152 4.203259 20 6 0 2.660055 9.353685 4.354600 21 6 0 3.056720 7.588225 6.290873 22 6 0 2.273435 6.928334 7.355952 23 6 0 0.972457 5.537694 8.855442 24 6 0 1.307107 6.770667 9.344717 25 6 0 0.949175 7.317501 10.667127 26 6 0 0.335692 6.520343 11.642455 27 6 0 -0.004056 7.049168 12.877385 28 6 0 0.273113 8.393239 13.154174 29 6 0 0.890797 9.198525 12.191450 30 6 0 1.224933 8.659411 10.958126 31 6 0 -0.076182 8.946309 14.435013 32 1 0 4.250947 5.616887 0.416925 33 1 0 5.997916 8.817137 2.434959 34 1 0 0.823180 6.473114 4.691311 35 1 0 -0.477194 10.450415 4.581037 36 1 0 3.682833 8.380615 6.688896 37 1 0 0.394937 4.755505 9.325794 38 1 0 0.127330 5.474678 11.443524 39 1 0 -0.477955 6.429143 13.629878 40 1 0 1.103721 10.238262 12.413247 41 1 0 1.703128 9.273183 10.204143 42 1 0 5.311346 8.158878 4.820290 43 1 0 5.575036 6.403499 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119917 0.000000 3 F 5.949718 5.274356 0.000000 4 O 2.826982 4.935600 4.195359 0.000000 5 H 3.702350 5.077683 4.277496 0.977930 0.000000 6 N 7.608736 7.037415 3.893113 4.848619 4.157638 7 N 5.593458 5.985605 3.882260 2.771387 1.972510 8 N 5.645824 6.187260 2.863688 2.968456 2.550573 9 N 2.567241 5.636930 5.391028 4.192291 5.145746 10 N 9.353928 11.750800 12.365909 11.736434 12.702750 11 C 6.846062 6.514252 4.327154 4.047523 3.203417 12 C 6.913811 6.813480 2.889811 4.275094 3.806552 13 C 4.691549 6.141774 2.743159 2.421476 2.515031 14 C 3.350695 4.912615 2.963382 1.379664 1.912249 15 C 3.670869 3.696830 2.423448 2.479864 2.918327 16 C 3.527465 2.338214 3.594316 2.807940 3.131738 17 C 4.625882 1.340982 3.982212 4.133984 4.350215 18 C 5.554425 2.408150 3.567967 5.049521 5.307782 19 C 5.756292 3.567238 2.347157 4.837311 5.073405 20 C 5.090952 4.064925 1.349789 3.787362 4.029301 21 C 2.868282 4.861272 3.279038 2.400295 3.206630 22 C 1.743978 4.999817 4.701667 2.897951 3.851569 23 C 1.714468 5.955715 7.082478 4.493493 5.400219 24 C 2.543713 6.140623 6.701873 4.926858 5.886725 25 C 3.989450 7.172362 7.768260 6.382400 7.346027 26 C 4.702340 8.075818 9.103398 7.341871 8.292122 27 C 6.078397 9.161589 10.157030 8.677264 9.634453 28 C 6.764904 9.439011 10.052739 9.151895 10.117767 29 C 6.301486 8.690624 8.869605 8.412635 9.369285 30 C 4.984975 7.538029 7.647071 7.027634 7.982913 31 C 8.198682 10.703611 11.319008 10.583015 11.549216 32 H 7.358404 6.777324 5.287385 4.628119 3.692147 33 H 7.414797 7.303712 2.668106 4.959936 4.646377 34 H 2.935182 2.589152 4.468990 2.439333 2.765482 35 H 6.156479 2.686993 4.499865 6.011495 6.322973 36 H 3.746470 5.605604 3.100969 3.329861 4.066978 37 H 2.445412 6.536563 8.110622 5.261905 6.110525 38 H 4.423786 8.103970 9.429110 7.189789 8.107655 39 H 6.777289 9.939346 11.171142 9.469077 10.413660 40 H 7.129228 9.157519 9.021937 9.036377 9.976009 41 H 4.920212 7.096146 6.724265 6.583792 7.511675 42 H 5.276450 6.509782 2.258747 3.356428 3.550298 43 H 4.720332 6.964694 3.799639 2.590055 2.717235 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188027 6.619976 6.142710 0.000000 10 N 15.690293 14.234341 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424135 12 C 1.321338 2.198801 1.341661 7.192439 14.598439 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487999 2.871639 2.438829 3.775486 11.376923 15 C 4.925941 3.716161 3.271738 3.609194 10.993524 16 C 5.567477 4.213578 4.203593 4.023550 11.138022 17 C 6.151812 5.158402 5.132649 4.816350 11.375211 18 C 6.404321 5.818732 5.492190 5.078630 11.234427 19 C 5.611620 5.280372 4.688493 5.040922 11.465587 20 C 4.706016 4.194267 3.475003 4.543026 11.514162 21 C 5.781619 4.333141 3.758427 2.409430 9.954670 22 C 7.088232 5.394847 5.043147 1.300228 8.874959 23 C 9.193348 7.252287 7.176653 2.307780 7.766710 24 C 9.304817 7.565026 7.249220 1.377644 6.863801 25 C 10.633396 8.977553 8.575962 2.459426 5.388840 26 C 11.809316 10.034615 9.737912 3.740653 4.831591 27 C 13.045138 11.337287 10.973676 4.879270 3.508945 28 C 13.220992 11.686595 11.179087 5.072663 2.596051 29 C 12.191761 10.803093 10.192251 4.226006 3.509945 30 C 10.862983 9.428866 8.851599 2.840317 4.833521 31 C 14.583493 13.095668 12.551866 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185367 33 H 2.151938 3.226383 2.129342 7.331540 14.509837 34 H 5.894311 4.218076 4.477553 4.119736 11.225385 35 H 7.448514 6.903206 6.570972 5.474395 10.937290 36 H 6.026709 4.879628 4.034413 2.564797 9.715329 37 H 10.052092 8.029078 8.068970 3.350892 7.730583 38 H 11.846415 9.943395 9.782260 4.094714 5.635357 39 H 13.955870 12.175955 11.877083 5.844907 3.487277 40 H 12.514661 11.283033 10.572270 4.860803 3.489032 41 H 10.086269 8.803271 8.125956 2.466293 5.652424 42 H 3.931495 3.305283 2.069411 4.941663 12.123983 43 H 4.147416 2.789985 2.085688 5.107587 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062562 3.620620 1.516421 0.000000 15 C 4.651661 4.123921 2.679835 1.556809 0.000000 16 C 5.054774 5.058670 3.892844 2.587049 1.483644 17 C 5.768393 5.749583 4.984893 3.820854 2.456185 18 C 6.323611 5.872460 5.296601 4.363461 2.818346 19 C 5.754450 4.921020 4.476761 3.858976 2.417106 20 C 4.815786 3.857237 3.150638 2.663621 1.473781 21 C 5.482138 4.792823 2.596564 1.471411 1.575565 22 C 6.616660 6.176481 3.879161 2.616941 2.673205 23 C 8.507462 8.404665 6.080721 4.784810 4.870149 24 C 8.802692 8.378496 6.030824 4.829511 4.729999 25 C 10.203439 9.648876 7.307356 6.184194 5.974190 26 C 11.285938 10.868881 8.483740 7.328117 7.195635 27 C 12.579611 12.061620 9.688017 8.579707 8.374949 28 C 12.891498 12.166955 9.866478 8.845753 8.518956 29 C 11.965871 11.099466 8.883853 7.933779 7.525713 30 C 10.599854 9.794758 7.556424 6.562995 6.190477 31 C 14.291728 13.506372 11.228324 10.243971 9.882116 32 H 1.080276 3.135951 4.463153 4.879596 5.419905 33 H 3.151397 1.080335 2.874136 4.065705 4.433486 34 H 5.149549 5.491365 4.171493 2.767695 2.225736 35 H 7.391350 6.921473 6.321633 5.349447 3.795241 36 H 5.952340 4.887301 2.759247 2.183888 2.210242 37 H 9.278938 9.327623 7.024233 5.724510 5.841904 38 H 11.210054 10.980680 8.580067 7.379480 7.366642 39 H 13.431726 13.001146 10.602662 9.474144 9.315724 40 H 12.398640 11.382393 9.272047 8.418281 7.928022 41 H 9.924900 8.984269 6.846206 5.938449 5.481060 42 H 4.144444 2.665438 1.087237 2.176437 2.903286 43 H 3.897867 3.170896 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636336 3.729872 4.052065 3.624835 2.650160 22 C 3.092654 4.135007 4.649189 4.579702 3.878133 23 C 4.718189 5.569389 6.306997 6.611230 6.137374 24 C 4.833686 5.573179 6.001667 6.182331 5.779595 25 C 6.094656 6.660924 6.900940 7.105800 6.849902 26 C 7.172706 7.727964 8.082072 8.395374 8.157409 27 C 8.381219 8.833774 9.054985 9.369084 9.222047 28 C 8.656458 9.010086 9.005376 9.230112 9.168013 29 C 7.798031 8.124708 7.972106 8.083576 8.035582 30 C 6.483533 6.908634 6.851700 6.937818 6.793243 31 C 10.024041 10.306590 10.218810 10.447902 10.453118 32 H 5.582341 6.220310 6.902694 6.486654 5.656843 33 H 5.540272 6.146054 6.023111 4.903345 3.887701 34 H 1.082934 2.109716 3.401741 3.833866 3.432954 35 H 3.302326 2.193598 1.088351 2.161547 3.331129 36 H 3.478589 4.385023 4.368144 3.693205 2.727980 37 H 5.536805 6.330102 7.157610 7.569111 7.140504 38 H 7.225878 7.855928 8.393537 8.769888 8.468426 39 H 9.246914 9.701248 9.994697 10.366065 10.219141 40 H 8.292966 8.531402 8.197591 8.227304 8.255086 41 H 5.928161 6.327369 6.119300 6.070621 5.927845 42 H 4.310608 5.248958 5.263812 4.244432 2.945127 43 H 4.673818 5.869449 6.282770 5.516587 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216717 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097851 4.721801 3.022996 2.507172 1.401102 27 C 7.282930 5.973925 4.406149 3.778420 2.421960 28 C 7.449927 6.306077 5.207908 4.267768 2.792790 29 C 6.488536 5.517925 4.953514 3.764532 2.421822 30 C 5.127000 4.131784 3.772285 2.485396 1.400516 31 C 8.830996 7.726968 6.621926 5.705964 4.230998 32 H 6.309962 7.333522 9.053361 9.471160 10.902313 33 H 5.002892 6.454107 8.788207 8.598632 9.772782 34 H 2.964923 3.067699 4.270514 4.687954 6.036492 35 H 4.858417 5.260340 6.671346 6.278290 6.992151 36 H 1.085505 2.130841 4.485784 3.910164 4.942612 37 H 4.931545 3.482846 1.080084 2.212079 2.944516 38 H 6.292712 4.840158 2.723303 2.734311 2.161994 39 H 8.227904 6.868879 5.068887 4.654643 3.406432 40 H 6.951285 6.156305 5.896655 4.634810 3.406416 41 H 4.470456 3.733063 4.038161 2.675450 2.146507 42 H 2.751654 4.143999 6.479122 6.199314 7.343157 43 H 3.081657 4.108572 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723434 32 H 11.923002 13.244604 13.629703 12.757671 11.381152 33 H 11.050521 12.173480 12.159548 11.018949 9.769883 34 H 6.968377 8.247906 8.695372 7.980258 6.649381 35 H 8.122184 8.978960 8.848368 7.833072 6.839020 36 H 6.261127 7.325523 7.309320 6.224351 4.934098 37 H 2.912916 4.246632 5.282465 5.310206 4.312062 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601387 9.716056 9.741270 8.657720 7.390692 43 H 8.486365 9.700941 9.954388 9.051996 7.739459 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450377 4.167248 0.000000 34 H 10.092833 5.545547 6.112565 0.000000 35 H 9.976171 7.940916 7.014292 4.185935 0.000000 36 H 8.628588 6.877395 4.862729 3.975741 5.102251 37 H 6.624871 9.745704 9.765953 4.961049 7.463601 38 H 4.587226 11.773289 11.260109 6.861011 8.498067 39 H 2.673161 14.057184 13.151640 9.032877 9.902129 40 H 2.673734 13.235327 11.204417 8.595542 7.992985 41 H 4.601418 10.754047 8.888948 6.245479 6.144836 42 H 11.049362 5.193822 2.567972 4.796047 6.230215 43 H 11.315234 4.804205 3.524005 4.760389 7.290845 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610035 2.252466 0.000000 39 H 8.324520 4.699803 2.461203 0.000000 40 H 6.547585 6.332090 4.958370 4.300149 0.000000 41 H 4.131934 4.784587 4.295095 4.957958 2.484111 42 H 2.488556 7.486895 8.828714 10.682549 8.926419 43 H 3.233012 6.967309 8.513409 10.567633 9.494003 41 42 43 41 H 0.000000 42 H 6.576229 0.000000 43 H 7.116769 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971449855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000022 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1944. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3119 510. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000000331 -0.000000694 2 9 -0.000000328 0.000000180 0.000000414 3 9 -0.000000636 0.000001417 0.000000516 4 8 0.000000204 0.000000848 -0.000000638 5 1 0.000000309 0.000001242 -0.000000900 6 7 -0.000000655 0.000002687 -0.000000241 7 7 0.000000007 0.000001805 -0.000000747 8 7 -0.000000296 0.000001944 -0.000000365 9 7 0.000000118 -0.000000464 0.000000178 10 7 0.000000354 -0.000003441 0.000000835 11 6 -0.000000126 0.000002608 -0.000000726 12 6 -0.000000423 0.000002483 -0.000000402 13 6 -0.000000155 0.000001426 -0.000000282 14 6 0.000000114 0.000001121 -0.000000373 15 6 -0.000000307 0.000000497 0.000000146 16 6 -0.000000128 0.000000370 0.000000156 17 6 -0.000000637 0.000000687 0.000000348 18 6 -0.000000674 0.000000393 0.000000915 19 6 -0.000001117 0.000000574 0.000000915 20 6 -0.000000749 0.000001211 0.000000507 21 6 0.000000015 0.000000396 -0.000000101 22 6 0.000000150 -0.000000146 -0.000000240 23 6 0.000000674 -0.000000928 -0.000000499 24 6 0.000000468 -0.000001045 -0.000000323 25 6 0.000000408 -0.000001575 0.000000007 26 6 0.000000694 -0.000002039 -0.000000113 27 6 0.000000742 -0.000002477 0.000000013 28 6 0.000000364 -0.000002435 0.000000535 29 6 0.000000024 -0.000002102 0.000000686 30 6 0.000000110 -0.000001444 0.000000469 31 6 0.000000412 -0.000003099 0.000000443 32 1 -0.000000101 0.000002673 -0.000000805 33 1 -0.000000739 0.000002432 0.000000033 34 1 0.000000063 0.000000320 -0.000000220 35 1 -0.000000891 0.000000091 0.000001155 36 1 -0.000000206 0.000000484 0.000000093 37 1 0.000000966 -0.000001220 -0.000000794 38 1 0.000000972 -0.000001996 -0.000000494 39 1 0.000000944 -0.000002887 -0.000000136 40 1 -0.000000166 -0.000002065 0.000000937 41 1 -0.000000146 -0.000001191 0.000000603 42 1 -0.000000291 0.000001510 -0.000000117 43 1 0.000000098 0.000001487 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000058 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= 1.23D-11 DEPred=-5.35D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.05068526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 0.00000 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2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 -0.00000 0.00000 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00001 -0.00001 3.12853 D100 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.733252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320577 7.275792 2 9 0 -1.119145 7.952041 3.828791 3 9 0 3.884869 9.618824 3.853090 4 8 0 3.103389 5.632187 4.900495 5 1 0 3.261711 5.388479 3.966746 6 7 0 5.284376 7.423988 0.958191 7 7 0 4.383089 6.024207 2.473708 8 7 0 4.961324 7.076813 3.091393 9 7 0 2.044159 7.546158 8.476812 10 7 0 -0.357443 9.391269 15.466278 11 6 0 4.599613 6.279318 1.195775 12 6 0 5.489931 7.900234 2.173457 13 6 0 4.931848 7.178732 4.542062 14 6 0 3.527092 6.935594 5.058858 15 6 0 2.413298 8.014039 4.917160 16 6 0 1.054581 7.524850 4.576898 17 6 0 0.110757 8.382450 4.145524 18 6 0 0.345746 9.813704 4.261790 19 6 0 1.634893 10.188165 4.203244 20 6 0 2.660076 9.353691 4.354609 21 6 0 3.056716 7.588222 6.290877 22 6 0 2.273424 6.928335 7.355953 23 6 0 0.972435 5.537701 8.855439 24 6 0 1.307096 6.770669 9.344717 25 6 0 0.949171 7.317500 10.667130 26 6 0 0.335746 6.520323 11.642480 27 6 0 -0.003998 7.049146 12.877412 28 6 0 0.273118 8.393232 13.154181 29 6 0 0.890745 9.198537 12.191436 30 6 0 1.224876 8.659425 10.958109 31 6 0 -0.076171 8.946299 14.435023 32 1 0 4.250946 5.616877 0.416931 33 1 0 5.997877 8.817146 2.434965 34 1 0 0.823176 6.473133 4.691302 35 1 0 -0.477169 10.450441 4.580982 36 1 0 3.682833 8.380607 6.688902 37 1 0 0.394904 4.755516 9.325787 38 1 0 0.127431 5.474646 11.443566 39 1 0 -0.477850 6.429107 13.629924 40 1 0 1.103627 10.238285 12.413218 41 1 0 1.703028 9.273211 10.204111 42 1 0 5.311360 8.158853 4.820302 43 1 0 5.575025 6.403470 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119934 0.000000 3 F 5.949711 5.274364 0.000000 4 O 2.826982 4.935592 4.195359 0.000000 5 H 3.702352 5.077675 4.277506 0.977930 0.000000 6 N 7.608725 7.037348 3.893118 4.848610 4.157628 7 N 5.593463 5.985597 3.882291 2.771391 1.972511 8 N 5.645823 6.187235 2.863696 2.968454 2.550568 9 N 2.567242 5.636962 5.391008 4.192290 5.145747 10 N 9.353926 11.750858 12.365886 11.736431 12.702750 11 C 6.846059 6.514213 4.327179 4.047520 3.203413 12 C 6.913801 6.813421 2.889800 4.275087 3.806543 13 C 4.691550 6.141766 2.743154 2.421475 2.515026 14 C 3.350696 4.912612 2.963377 1.379664 1.912250 15 C 3.670871 3.696830 2.423447 2.479864 2.918331 16 C 3.527471 2.338214 3.594322 2.807936 3.131739 17 C 4.625896 1.340982 3.982218 4.133978 4.350211 18 C 5.554440 2.408149 3.567969 5.049517 5.307778 19 C 5.756302 3.567239 2.347157 4.837310 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861281 3.279022 2.400294 3.206630 22 C 1.743978 4.999837 4.701652 2.897950 3.851570 23 C 1.714468 5.955748 7.082467 4.493493 5.400220 24 C 2.543713 6.140662 6.701855 4.926857 5.886726 25 C 3.989449 7.172409 7.768240 6.382399 7.346027 26 C 4.702340 8.075906 9.103382 7.341866 8.292119 27 C 6.078397 9.161677 10.157013 8.677259 9.634451 28 C 6.764902 9.439065 10.052717 9.151892 10.117766 29 C 6.301485 8.690641 8.869579 8.412637 9.369287 30 C 4.984973 7.538038 7.647045 7.027636 7.982916 31 C 8.198680 10.703668 11.318985 10.583013 11.549215 32 H 7.358402 6.777290 5.287417 4.628118 3.692145 33 H 7.414784 7.303641 2.668065 4.959926 4.646366 34 H 2.935184 2.589151 4.468997 2.439328 2.765485 35 H 6.156499 2.686992 4.499865 6.011493 6.322971 36 H 3.746471 5.605613 3.100940 3.329860 4.066978 37 H 2.445412 6.536596 8.110612 5.261905 6.110528 38 H 4.423785 8.104087 9.429097 7.189778 8.107649 39 H 6.777289 9.939456 11.171127 9.469069 10.413656 40 H 7.129226 9.157511 9.021908 9.036381 9.976013 41 H 4.920210 7.096115 6.724235 6.583798 7.511681 42 H 5.276453 6.509782 2.258736 3.356429 3.550295 43 H 4.720332 6.964684 3.799633 2.590051 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619984 6.142709 0.000000 10 N 15.690281 14.234346 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192427 14.598427 13 C 3.609509 2.431491 1.454543 4.894488 12.337359 14 C 4.487989 2.871647 2.438828 3.775485 11.376922 15 C 4.925920 3.716176 3.271735 3.609196 10.993528 16 C 5.567439 4.213585 4.203582 4.023562 11.138040 17 C 6.151754 5.158401 5.132629 4.816376 11.375253 18 C 6.404262 5.818733 5.492172 5.078660 11.234478 19 C 5.611574 5.280380 4.688482 5.040941 11.465618 20 C 4.705992 4.194284 3.475000 4.543026 11.514166 21 C 5.781607 4.333149 3.758426 2.409430 9.954670 22 C 7.088220 5.394854 5.043146 1.300228 8.874958 23 C 9.193338 7.252292 7.176652 2.307781 7.766708 24 C 9.304806 7.565031 7.249218 1.377644 6.863800 25 C 10.633384 8.977559 8.575961 2.459426 5.388838 26 C 11.809301 10.034614 9.737902 3.740650 4.831591 27 C 13.045123 11.337287 10.973667 4.879267 3.508944 28 C 13.220980 11.686601 11.179085 5.072662 2.596050 29 C 12.191752 10.803104 10.192257 4.226009 3.509944 30 C 10.862974 9.428878 8.851606 2.840321 4.833520 31 C 14.583480 13.095674 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576347 16.185368 33 H 2.151938 3.226384 2.129343 7.331522 14.509819 34 H 5.894281 4.218084 4.477545 4.119742 11.225395 35 H 7.448452 6.903206 6.570954 5.474436 10.937360 36 H 6.026700 4.879635 4.034413 2.564797 9.715328 37 H 10.052082 8.029083 8.068970 3.350892 7.730579 38 H 11.846396 9.943389 9.782242 4.094708 5.635357 39 H 13.955854 12.175952 11.877069 5.844903 3.487277 40 H 12.514654 11.283048 10.572282 4.860806 3.489031 41 H 10.086264 8.803287 8.125971 2.466301 5.652423 42 H 3.931496 3.305284 2.069412 4.941666 12.123984 43 H 4.147423 2.789971 2.085687 5.107590 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620609 1.516422 0.000000 15 C 4.651660 4.123898 2.679838 1.556811 0.000000 16 C 5.054760 5.058633 3.892841 2.587048 1.483643 17 C 5.768364 5.749530 4.984887 3.820853 2.456185 18 C 6.323584 5.872405 5.296599 4.363461 2.818346 19 C 5.754434 4.920973 4.476761 3.858978 2.417108 20 C 4.815787 3.857206 3.150640 2.663621 1.473781 21 C 5.482137 4.792811 2.596567 1.471410 1.575565 22 C 6.616658 6.176470 3.879163 2.616941 2.673206 23 C 8.507460 8.404656 6.080721 4.784810 4.870152 24 C 8.802690 8.378485 6.030824 4.829510 4.730002 25 C 10.203437 9.648864 7.307355 6.184193 5.974194 26 C 11.285933 10.868863 8.483726 7.328111 7.195647 27 C 12.579607 12.061603 9.688005 8.579702 8.374960 28 C 12.891496 12.166943 9.866478 8.845751 8.518960 29 C 11.965872 11.099460 8.883865 7.933783 7.525709 30 C 10.599855 9.794753 7.556438 6.562999 6.190471 31 C 14.291726 13.506360 11.228323 10.243969 9.882119 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874139 4.065690 4.433450 34 H 5.149539 5.491336 4.171491 2.767694 2.225735 35 H 7.391320 6.921417 6.321634 5.349450 3.795243 36 H 5.952339 4.887291 2.759251 2.183887 2.210240 37 H 9.278936 9.327614 7.024234 5.724511 5.841907 38 H 11.210045 10.980656 8.580040 7.379469 7.366660 39 H 13.431721 13.001126 10.602642 9.474136 9.315739 40 H 12.398643 11.382392 9.272068 8.418287 7.928013 41 H 9.924903 8.984270 6.846234 5.938458 5.481044 42 H 4.144446 2.665439 1.087237 2.176439 2.903294 43 H 3.897863 3.170908 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729881 4.052076 3.624844 2.650158 22 C 3.092661 4.135025 4.649208 4.579715 3.878133 23 C 4.718202 5.569415 6.307024 6.611247 6.137376 24 C 4.833700 5.573210 6.001701 6.182352 5.779597 25 C 6.094673 6.660961 6.900981 7.105826 6.849905 26 C 7.172744 7.728032 8.082143 8.395420 8.157423 27 C 8.381254 8.833840 9.055057 9.369130 9.222060 28 C 8.656475 9.010126 9.005423 9.230141 9.168016 29 C 7.798029 8.124720 7.972123 8.083584 8.035575 30 C 6.483527 6.908639 6.851710 6.937821 6.793233 31 C 10.024059 10.306631 10.218859 10.447932 10.453122 32 H 5.582332 6.220287 6.902672 6.486646 5.656850 33 H 5.540224 6.145987 6.023039 4.903277 3.887651 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385032 4.368156 3.693212 2.727975 37 H 5.536816 6.330127 7.157636 7.569127 7.140506 38 H 7.225931 7.856017 8.393628 8.769946 8.468447 39 H 9.246960 9.701332 9.994786 10.366122 10.219160 40 H 8.292951 8.531393 8.197587 8.227297 8.255072 41 H 5.928134 6.327341 6.119275 6.070600 5.927823 42 H 4.310611 5.248961 5.263819 4.244440 2.945133 43 H 4.673814 5.869443 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406149 3.778419 2.421960 28 C 7.449926 6.306076 5.207906 4.267767 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726966 6.621924 5.705963 4.230996 32 H 6.309963 7.333522 9.053360 9.471159 10.902313 33 H 5.002873 6.454091 8.788193 8.598615 9.772764 34 H 2.964923 3.067702 4.270522 4.687962 6.036502 35 H 4.858434 5.260366 6.671383 6.278336 6.992207 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931546 3.482847 1.080083 2.212079 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199316 7.343158 43 H 3.081662 4.108575 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408201 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244604 13.629703 12.757673 11.381153 33 H 11.050496 12.173456 12.159530 11.018938 9.769872 34 H 6.968407 8.247934 8.695383 7.980251 6.649370 35 H 8.122278 8.979056 8.848434 7.833100 6.839038 36 H 6.261117 7.325515 7.309320 6.224359 4.934108 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873879 3.394395 2.148218 1.083455 42 H 8.601374 9.716044 9.741271 8.657736 7.390710 43 H 8.486343 9.700921 9.954388 9.052017 7.739483 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092843 5.545541 6.112527 0.000000 35 H 9.976240 7.940890 7.014219 4.185934 0.000000 36 H 8.628587 6.877396 4.862713 3.975740 5.102270 37 H 6.624867 9.745703 9.765940 4.961056 7.463635 38 H 4.587226 11.773287 11.260077 6.861057 8.498184 39 H 2.673161 14.057184 13.151611 9.032916 9.902246 40 H 2.673733 13.235329 11.204412 8.595523 7.992987 41 H 4.601417 10.754048 8.888945 6.245449 6.144811 42 H 11.049363 5.193824 2.567974 4.796050 6.230226 43 H 11.315234 4.804197 3.524027 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252482 0.000000 39 H 8.324507 4.699808 2.461203 0.000000 40 H 6.547600 6.332082 4.958371 4.300149 0.000000 41 H 4.131956 4.784579 4.295096 4.957958 2.484110 42 H 2.488562 7.486898 8.828687 10.682528 8.926445 43 H 3.233020 6.967309 8.513367 10.567601 9.494038 41 42 43 41 H 0.000000 42 H 6.576264 0.000000 43 H 7.116815 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969300326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000054 0.000044 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3310 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000621 -0.000000302 -0.000000703 2 9 -0.000000344 0.000000183 0.000000468 3 9 -0.000000811 0.000001504 0.000000401 4 8 0.000000442 0.000001031 -0.000000842 5 1 0.000000238 0.000001195 -0.000000766 6 7 -0.000000319 0.000002755 -0.000000431 7 7 -0.000000184 0.000002167 -0.000000733 8 7 -0.000000050 0.000001864 -0.000000395 9 7 0.000000131 -0.000000622 0.000000003 10 7 0.000000337 -0.000003427 0.000000837 11 6 -0.000000210 0.000002420 -0.000000512 12 6 -0.000000730 0.000002377 -0.000000167 13 6 -0.000000129 0.000001548 -0.000000425 14 6 -0.000000192 0.000000686 -0.000000233 15 6 -0.000000166 0.000000912 0.000000093 16 6 -0.000000382 0.000000592 -0.000000017 17 6 -0.000000350 0.000000161 0.000000498 18 6 -0.000000664 0.000000533 0.000000865 19 6 -0.000000944 0.000000838 0.000000918 20 6 -0.000000816 0.000000799 0.000000626 21 6 0.000000006 0.000000484 -0.000000196 22 6 0.000000201 -0.000000132 -0.000000174 23 6 0.000000760 -0.000000840 -0.000000638 24 6 0.000000431 -0.000000963 -0.000000124 25 6 0.000000441 -0.000001483 0.000000032 26 6 0.000000799 -0.000001957 -0.000000325 27 6 0.000000686 -0.000002392 0.000000110 28 6 0.000000371 -0.000002586 0.000000429 29 6 0.000000067 -0.000002037 0.000000700 30 6 0.000000065 -0.000001786 0.000000333 31 6 0.000000331 -0.000003009 0.000000762 32 1 -0.000000120 0.000002611 -0.000000878 33 1 -0.000000705 0.000002452 0.000000083 34 1 0.000000073 0.000000367 -0.000000257 35 1 -0.000000961 0.000000063 0.000001181 36 1 -0.000000225 0.000000461 0.000000188 37 1 0.000000914 -0.000001232 -0.000000751 38 1 0.000000949 -0.000002004 -0.000000520 39 1 0.000000913 -0.000002835 -0.000000122 40 1 -0.000000161 -0.000002085 0.000000990 41 1 -0.000000096 -0.000001203 0.000000548 42 1 -0.000000387 0.000001431 -0.000000097 43 1 0.000000169 0.000001457 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000050 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= 1.36D-12 DEPred=-2.73D-11 R=-4.99D-02 Trust test=-4.99D-02 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.44769881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 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0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.450821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602496 5.320577 7.275792 2 9 0 -1.119154 7.952034 3.828808 3 9 0 3.884853 9.618822 3.853068 4 8 0 3.103392 5.632187 4.900495 5 1 0 3.261711 5.388480 3.966745 6 7 0 5.284396 7.423982 0.958191 7 7 0 4.383083 6.024215 2.473707 8 7 0 4.961326 7.076816 3.091392 9 7 0 2.044158 7.546160 8.476810 10 7 0 -0.357442 9.391269 15.466278 11 6 0 4.599620 6.279319 1.195775 12 6 0 5.489946 7.900230 2.173457 13 6 0 4.931847 7.178738 4.542060 14 6 0 3.527091 6.935596 5.058856 15 6 0 2.413296 8.014038 4.917157 16 6 0 1.054578 7.524846 4.576899 17 6 0 0.110749 8.382445 4.145535 18 6 0 0.345736 9.813699 4.261802 19 6 0 1.634882 10.188162 4.203249 20 6 0 2.660068 9.353689 4.354603 21 6 0 3.056715 7.588224 6.290875 22 6 0 2.273424 6.928336 7.355951 23 6 0 0.972439 5.537700 8.855439 24 6 0 1.307097 6.770670 9.344716 25 6 0 0.949171 7.317501 10.667129 26 6 0 0.335732 6.520329 11.642473 27 6 0 -0.004011 7.049151 12.877406 28 6 0 0.273119 8.393233 13.154181 29 6 0 0.890759 9.198533 12.191440 30 6 0 1.224890 8.659422 10.958113 31 6 0 -0.076170 8.946300 14.435023 32 1 0 4.250951 5.616879 0.416930 33 1 0 5.997900 8.817137 2.434966 34 1 0 0.823176 6.473128 4.691301 35 1 0 -0.477178 10.450433 4.581001 36 1 0 3.682830 8.380611 6.688899 37 1 0 0.394912 4.755514 9.325788 38 1 0 0.127405 5.474655 11.443554 39 1 0 -0.477874 6.429115 13.629913 40 1 0 1.103652 10.238279 12.413226 41 1 0 1.703051 9.273204 10.204118 42 1 0 5.311353 8.158862 4.820299 43 1 0 5.575027 6.403480 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826981 4.935595 4.195360 0.000000 5 H 3.702350 5.077678 4.277502 0.977930 0.000000 6 N 7.608730 7.037381 3.893116 4.848615 4.157634 7 N 5.593460 5.985599 3.882277 2.771389 1.972510 8 N 5.645823 6.187247 2.863693 2.968455 2.550571 9 N 2.567241 5.636950 5.391019 4.192290 5.145746 10 N 9.353927 11.750843 12.365901 11.736432 12.702749 11 C 6.846061 6.514232 4.327168 4.047522 3.203415 12 C 6.913805 6.813449 2.889806 4.275090 3.806547 13 C 4.691549 6.141769 2.743158 2.421475 2.515028 14 C 3.350695 4.912613 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479863 2.918329 16 C 3.527469 2.338213 3.594319 2.807937 3.131738 17 C 4.625890 1.340982 3.982214 4.133980 4.350212 18 C 5.554434 2.408150 3.567967 5.049518 5.307780 19 C 5.756297 3.567238 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279031 2.400295 3.206630 22 C 1.743978 4.999828 4.701660 2.897950 3.851569 23 C 1.714468 5.955736 7.082474 4.493492 5.400219 24 C 2.543713 6.140648 6.701865 4.926856 5.886725 25 C 3.989449 7.172394 7.768252 6.382399 7.346026 26 C 4.702340 8.075880 9.103393 7.341866 8.292119 27 C 6.078397 9.161652 10.157025 8.677260 9.634451 28 C 6.764903 9.439050 10.052731 9.151893 10.117766 29 C 6.301485 8.690635 8.869594 8.412636 9.369287 30 C 4.984974 7.538033 7.647060 7.027635 7.982915 31 C 8.198681 10.703652 11.319000 10.583013 11.549215 32 H 7.358403 6.777307 5.287402 4.628119 3.692147 33 H 7.414790 7.303674 2.668085 4.959931 4.646372 34 H 2.935184 2.589151 4.468993 2.439329 2.765483 35 H 6.156490 2.686992 4.499865 6.011494 6.322972 36 H 3.746471 5.605610 3.100955 3.329860 4.066978 37 H 2.445412 6.536584 8.110618 5.261904 6.110526 38 H 4.423785 8.104053 9.429105 7.189780 8.107649 39 H 6.777289 9.939425 11.171138 9.469070 10.413656 40 H 7.129227 9.157512 9.021925 9.036380 9.976012 41 H 4.920211 7.096120 6.724251 6.583797 7.511680 42 H 5.276451 6.509782 2.258743 3.356428 3.550297 43 H 4.720331 6.964689 3.799638 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619980 6.142709 0.000000 10 N 15.690288 14.234343 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192432 14.598433 13 C 3.609509 2.431492 1.454543 4.894487 12.337358 14 C 4.487994 2.871643 2.438829 3.775485 11.376922 15 C 4.925931 3.716168 3.271736 3.609197 10.993530 16 C 5.567458 4.213580 4.203587 4.023559 11.138038 17 C 6.151783 5.158400 5.132638 4.816367 11.375243 18 C 6.404292 5.818732 5.492181 5.078648 11.234465 19 C 5.611599 5.280376 4.688488 5.040933 11.465611 20 C 4.706005 4.194276 3.475002 4.543027 11.514169 21 C 5.781613 4.333145 3.758426 2.409430 9.954670 22 C 7.088226 5.394850 5.043146 1.300228 8.874959 23 C 9.193343 7.252289 7.176652 2.307780 7.766709 24 C 9.304812 7.565028 7.249219 1.377644 6.863800 25 C 10.633390 8.977555 8.575961 2.459426 5.388839 26 C 11.809307 10.034612 9.737904 3.740651 4.831591 27 C 13.045130 11.337285 10.973668 4.879268 3.508945 28 C 13.220987 11.686598 11.179085 5.072663 2.596050 29 C 12.191758 10.803100 10.192256 4.226008 3.509945 30 C 10.862980 9.428873 8.851604 2.840320 4.833521 31 C 14.583487 13.095671 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331530 14.509827 34 H 5.894295 4.218079 4.477548 4.119742 11.225397 35 H 7.448483 6.903205 6.570963 5.474420 10.937341 36 H 6.026705 4.879631 4.034413 2.564796 9.715328 37 H 10.052087 8.029080 8.068970 3.350892 7.730580 38 H 11.846403 9.943388 9.782245 4.094709 5.635357 39 H 13.955861 12.175951 11.877072 5.844904 3.487277 40 H 12.514660 11.283043 10.572279 4.860806 3.489032 41 H 10.086269 8.803281 8.125968 2.466299 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123982 43 H 4.147419 2.789978 2.085687 5.107588 12.423515 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516421 0.000000 15 C 4.651661 4.123909 2.679836 1.556810 0.000000 16 C 5.054767 5.058650 3.892842 2.587049 1.483644 17 C 5.768378 5.749555 4.984890 3.820853 2.456185 18 C 6.323598 5.872431 5.296600 4.363461 2.818346 19 C 5.754444 4.920996 4.476762 3.858977 2.417107 20 C 4.815788 3.857221 3.150640 2.663621 1.473781 21 C 5.482138 4.792817 2.596565 1.471410 1.575565 22 C 6.616660 6.176475 3.879161 2.616941 2.673206 23 C 8.507461 8.404660 6.080720 4.784810 4.870152 24 C 8.802691 8.378490 6.030823 4.829510 4.730002 25 C 10.203438 9.648869 7.307354 6.184193 5.974194 26 C 11.285935 10.868869 8.483727 7.328112 7.195645 27 C 12.579609 12.061609 9.688006 8.579703 8.374959 28 C 12.891498 12.166948 9.866476 8.845752 8.518961 29 C 11.965873 11.099464 8.883860 7.933782 7.525712 30 C 10.599856 9.794757 7.556433 6.562998 6.190475 31 C 14.291728 13.506366 11.228322 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065697 4.433467 34 H 5.149543 5.491349 4.171491 2.767694 2.225735 35 H 7.391335 6.921444 6.321634 5.349449 3.795242 36 H 5.952340 4.887295 2.759249 2.183888 2.210241 37 H 9.278937 9.327618 7.024233 5.724510 5.841907 38 H 11.210048 10.980663 8.580045 7.379471 7.366656 39 H 13.431723 13.001132 10.602645 9.474138 9.315737 40 H 12.398644 11.382396 9.272061 8.418286 7.928018 41 H 9.924904 8.984273 6.846226 5.938456 5.481050 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897865 3.170902 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650159 22 C 3.092659 4.135017 4.649200 4.579708 3.878134 23 C 4.718198 5.569405 6.307014 6.611240 6.137376 24 C 4.833696 5.573200 6.001688 6.182344 5.779597 25 C 6.094669 6.660949 6.900968 7.105817 6.849906 26 C 7.172735 7.728013 8.082122 8.395406 8.157421 27 C 8.381247 8.833822 9.055036 9.369117 9.222059 28 C 8.656473 9.010115 9.005409 9.230133 9.168018 29 C 7.798032 8.124716 7.972117 8.083582 8.035580 30 C 6.483530 6.908636 6.851705 6.937819 6.793238 31 C 10.024057 10.306621 10.218846 10.447924 10.453125 32 H 5.582337 6.220299 6.902684 6.486652 5.656849 33 H 5.540246 6.146019 6.023074 4.903311 3.887675 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368151 3.693209 2.727978 37 H 5.536813 6.330118 7.157626 7.569121 7.140506 38 H 7.225917 7.855992 8.393601 8.769929 8.468442 39 H 9.246950 9.701309 9.994761 10.366107 10.219158 40 H 8.292957 8.531395 8.197587 8.227299 8.255079 41 H 5.928142 6.327347 6.119278 6.070604 5.927831 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131786 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309963 7.333522 9.053361 9.471160 10.902314 33 H 5.002882 6.454098 8.788199 8.598622 9.772772 34 H 2.964924 3.067702 4.270521 4.687961 6.036502 35 H 4.858426 5.260354 6.671368 6.278318 6.992188 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931545 3.482847 1.080083 2.212078 2.944515 38 H 6.292705 4.840154 2.723306 2.734310 2.161994 39 H 8.227900 6.868876 5.068888 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634810 3.406415 41 H 4.470463 3.733067 4.038158 2.675450 2.146507 42 H 2.751657 4.144001 6.479122 6.199314 7.343156 43 H 3.081659 4.108573 6.086776 6.124490 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381154 33 H 11.050505 12.173465 12.159538 11.018945 9.769879 34 H 6.968402 8.247930 8.695384 7.980256 6.649375 35 H 8.122249 8.979028 8.848414 7.833089 6.839029 36 H 6.261119 7.325517 7.309320 6.224357 4.934105 37 H 2.912920 4.246633 5.282463 5.310202 4.312058 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601375 9.716045 9.741269 8.657730 7.390704 43 H 8.486346 9.700923 9.954385 9.052008 7.739474 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092845 5.545544 6.112545 0.000000 35 H 9.976220 7.940903 7.014254 4.185935 0.000000 36 H 8.628587 6.877396 4.862720 3.975741 5.102262 37 H 6.624868 9.745704 9.765945 4.961056 7.463622 38 H 4.587227 11.773288 11.260087 6.861047 8.498148 39 H 2.673161 14.057184 13.151621 9.032909 9.902212 40 H 2.673733 13.235330 11.204418 8.595531 7.992983 41 H 4.601418 10.754049 8.888951 6.245460 6.144812 42 H 11.049361 5.193823 2.567973 4.796048 6.230222 43 H 11.315230 4.804200 3.524017 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610021 2.252477 0.000000 39 H 8.324510 4.699807 2.461203 0.000000 40 H 6.547596 6.332084 4.958371 4.300149 0.000000 41 H 4.131950 4.784581 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828692 10.682531 8.926437 43 H 3.233016 6.967307 8.513375 10.567605 9.494026 41 42 43 41 H 0.000000 42 H 6.576254 0.000000 43 H 7.116800 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968606127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2968 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1788 1277. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000559 -0.000000205 -0.000000681 2 9 -0.000000440 0.000000170 0.000000380 3 9 -0.000000853 0.000001398 0.000000618 4 8 0.000000322 0.000000857 -0.000000772 5 1 0.000000281 0.000001274 -0.000000769 6 7 -0.000000700 0.000002845 -0.000000394 7 7 0.000000303 0.000001897 -0.000000726 8 7 -0.000000427 0.000002068 -0.000000473 9 7 0.000000216 -0.000000510 -0.000000069 10 7 0.000000336 -0.000003430 0.000000840 11 6 -0.000000308 0.000002441 -0.000000649 12 6 -0.000000323 0.000002279 -0.000000104 13 6 -0.000000143 0.000001474 -0.000000422 14 6 0.000000048 0.000000981 -0.000000381 15 6 -0.000000324 0.000000766 0.000000122 16 6 -0.000000120 0.000000466 0.000000164 17 6 -0.000000457 0.000000379 0.000000460 18 6 -0.000000925 0.000000379 0.000000892 19 6 -0.000000742 0.000000783 0.000000891 20 6 -0.000000603 0.000000902 0.000000443 21 6 -0.000000146 0.000000402 -0.000000054 22 6 0.000000277 -0.000000137 -0.000000231 23 6 0.000000708 -0.000000997 -0.000000593 24 6 0.000000413 -0.000001054 -0.000000168 25 6 0.000000416 -0.000001522 0.000000022 26 6 0.000000696 -0.000002060 -0.000000091 27 6 0.000000739 -0.000002366 0.000000083 28 6 0.000000367 -0.000002500 0.000000473 29 6 0.000000004 -0.000002105 0.000000738 30 6 0.000000079 -0.000001465 0.000000493 31 6 0.000000425 -0.000003113 0.000000438 32 1 -0.000000106 0.000002663 -0.000000841 33 1 -0.000000758 0.000002450 0.000000043 34 1 0.000000070 0.000000430 -0.000000229 35 1 -0.000000960 0.000000120 0.000001171 36 1 -0.000000238 0.000000444 0.000000095 37 1 0.000000917 -0.000001236 -0.000000757 38 1 0.000000991 -0.000002021 -0.000000495 39 1 0.000000965 -0.000002882 -0.000000158 40 1 -0.000000185 -0.000002081 0.000000922 41 1 -0.000000143 -0.000001174 0.000000568 42 1 -0.000000345 0.000001491 -0.000000107 43 1 0.000000113 0.000001500 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000065 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= 7.73D-12 DEPred=-5.45D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.42563209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23988 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 -0.00000 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R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00001 -0.00001 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.169432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602465 5.320583 7.275786 2 9 0 -1.119124 7.952071 3.828750 3 9 0 3.884906 9.618824 3.853133 4 8 0 3.103373 5.632186 4.900495 5 1 0 3.261702 5.388476 3.966747 6 7 0 5.284347 7.423994 0.958195 7 7 0 4.383095 6.024190 2.473712 8 7 0 4.961321 7.076801 3.091398 9 7 0 2.044157 7.546155 8.476815 10 7 0 -0.357435 9.391260 15.466286 11 6 0 4.599603 6.279313 1.195779 12 6 0 5.489908 7.900235 2.173462 13 6 0 4.931849 7.178712 4.542067 14 6 0 3.527090 6.935588 5.058863 15 6 0 2.413305 8.014045 4.917164 16 6 0 1.054588 7.524867 4.576890 17 6 0 0.110777 8.382472 4.145498 18 6 0 0.345775 9.813723 4.261761 19 6 0 1.634926 10.188178 4.203235 20 6 0 2.660100 9.353696 4.354620 21 6 0 3.056715 7.588216 6.290881 22 6 0 2.273415 6.928333 7.355954 23 6 0 0.972412 5.537707 8.855435 24 6 0 1.307087 6.770669 9.344718 25 6 0 0.949167 7.317498 10.667133 26 6 0 0.335806 6.520303 11.642507 27 6 0 -0.003935 7.049123 12.877441 28 6 0 0.273120 8.393227 13.154187 29 6 0 0.890684 9.198551 12.191417 30 6 0 1.224814 8.659441 10.958090 31 6 0 -0.076166 8.946292 14.435030 32 1 0 4.250937 5.616872 0.416933 33 1 0 5.997843 8.817153 2.434971 34 1 0 0.823172 6.473152 4.691296 35 1 0 -0.477141 10.450468 4.580936 36 1 0 3.682838 8.380596 6.688909 37 1 0 0.394868 4.755530 9.325779 38 1 0 0.127544 5.474611 11.443611 39 1 0 -0.477737 6.429069 13.629972 40 1 0 1.103520 10.238312 12.413181 41 1 0 1.702918 9.273241 10.204072 42 1 0 5.311374 8.158827 4.820313 43 1 0 5.575016 6.403439 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119945 0.000000 3 F 5.949703 5.274370 0.000000 4 O 2.826983 4.935584 4.195360 0.000000 5 H 3.702353 5.077666 4.277515 0.977930 0.000000 6 N 7.608716 7.037286 3.893119 4.848603 4.157621 7 N 5.593468 5.985589 3.882317 2.771395 1.972513 8 N 5.645823 6.187212 2.863702 2.968453 2.550565 9 N 2.567242 5.636987 5.390989 4.192289 5.145747 10 N 9.353925 11.750901 12.365863 11.736430 12.702750 11 C 6.846057 6.514177 4.327200 4.047517 3.203410 12 C 6.913793 6.813368 2.889788 4.275079 3.806535 13 C 4.691552 6.141757 2.743149 2.421474 2.515021 14 C 3.350697 4.912609 2.963372 1.379664 1.912251 15 C 3.670871 3.696829 2.423446 2.479864 2.918336 16 C 3.527475 2.338214 3.594326 2.807932 3.131739 17 C 4.625906 1.340982 3.982222 4.133972 4.350206 18 C 5.554451 2.408149 3.567970 5.049513 5.307775 19 C 5.756310 3.567241 2.347157 4.837311 5.073408 20 C 5.090952 4.064926 1.349790 3.787361 4.029310 21 C 2.868282 4.861288 3.279007 2.400293 3.206631 22 C 1.743978 4.999853 4.701638 2.897949 3.851571 23 C 1.714468 5.955773 7.082455 4.493493 5.400222 24 C 2.543713 6.140693 6.701839 4.926856 5.886727 25 C 3.989449 7.172447 7.768221 6.382398 7.346028 26 C 4.702340 8.075988 9.103367 7.341860 8.292116 27 C 6.078397 9.161755 10.156997 8.677255 9.634449 28 C 6.764901 9.439106 10.052696 9.151891 10.117767 29 C 6.301483 8.690641 8.869554 8.412640 9.369290 30 C 4.984972 7.538030 7.647020 7.027639 7.982919 31 C 8.198679 10.703710 11.318963 10.583011 11.549215 32 H 7.358401 6.777257 5.287445 4.628116 3.692144 33 H 7.414772 7.303576 2.668026 4.959917 4.646357 34 H 2.935184 2.589150 4.469003 2.439325 2.765488 35 H 6.156517 2.686990 4.499865 6.011493 6.322969 36 H 3.746472 5.605621 3.100914 3.329859 4.066977 37 H 2.445413 6.536617 8.110601 5.261907 6.110530 38 H 4.423786 8.104202 9.429085 7.189768 8.107643 39 H 6.777289 9.939560 11.171113 9.469063 10.413652 40 H 7.129224 9.157483 9.021879 9.036386 9.976017 41 H 4.920208 7.096065 6.724205 6.583805 7.511687 42 H 5.276455 6.509782 2.258726 3.356428 3.550292 43 H 4.720335 6.964676 3.799627 2.590048 2.717211 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188004 6.619989 6.142708 0.000000 10 N 15.690269 14.234352 13.666885 7.617398 0.000000 11 C 1.354849 1.321014 2.088109 7.819763 15.424131 12 C 1.321338 2.198802 1.341661 7.192416 14.598416 13 C 3.609509 2.431490 1.454543 4.894489 12.337360 14 C 4.487980 2.871654 2.438827 3.775485 11.376921 15 C 4.925899 3.716188 3.271732 3.609198 10.993530 16 C 5.567404 4.213590 4.203571 4.023571 11.138052 17 C 6.151700 5.158398 5.132609 4.816398 11.375285 18 C 6.404205 5.818731 5.492154 5.078687 11.234517 19 C 5.611530 5.280386 4.688470 5.040957 11.465640 20 C 4.705967 4.194298 3.474996 4.543026 11.514167 21 C 5.781596 4.333156 3.758425 2.409430 9.954669 22 C 7.088209 5.394859 5.043145 1.300228 8.874958 23 C 9.193328 7.252297 7.176652 2.307781 7.766706 24 C 9.304794 7.565036 7.249217 1.377644 6.863799 25 C 10.633372 8.977564 8.575959 2.459426 5.388837 26 C 11.809286 10.034614 9.737892 3.740647 4.831591 27 C 13.045109 11.337288 10.973658 4.879265 3.508944 28 C 13.220969 11.686606 11.179084 5.072662 2.596050 29 C 12.191743 10.803115 10.192265 4.226012 3.509944 30 C 10.862966 9.428889 8.851614 2.840326 4.833519 31 C 14.583469 13.095679 12.551862 6.477381 1.157842 32 H 2.150951 2.100884 3.128706 8.576346 16.185368 33 H 2.151937 3.226384 2.129343 7.331505 14.509802 34 H 5.894254 4.218092 4.477537 4.119745 11.225400 35 H 7.448392 6.903204 6.570937 5.474473 10.937418 36 H 6.026691 4.879640 4.034413 2.564796 9.715328 37 H 10.052073 8.029089 8.068971 3.350892 7.730575 38 H 11.846378 9.943382 9.782223 4.094701 5.635358 39 H 13.955838 12.175949 11.877055 5.844899 3.487277 40 H 12.514648 11.283062 10.572295 4.860811 3.489031 41 H 10.086258 8.803303 8.125988 2.466310 5.652422 42 H 3.931497 3.305285 2.069412 4.941668 12.123986 43 H 4.147429 2.789959 2.085687 5.107594 12.423524 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538172 0.000000 14 C 4.062561 3.620599 1.516422 0.000000 15 C 4.651656 4.123875 2.679840 1.556813 0.000000 16 C 5.054745 5.058600 3.892838 2.587047 1.483642 17 C 5.768335 5.749481 4.984881 3.820851 2.456185 18 C 6.323556 5.872353 5.296596 4.363462 2.818346 19 C 5.754418 4.920930 4.476761 3.858980 2.417111 20 C 4.815785 3.857177 3.150640 2.663620 1.473780 21 C 5.482135 4.792800 2.596569 1.471410 1.575565 22 C 6.616656 6.176459 3.879165 2.616941 2.673207 23 C 8.507458 8.404647 6.080723 4.784811 4.870154 24 C 8.802687 8.378474 6.030825 4.829510 4.730003 25 C 10.203434 9.648853 7.307356 6.184193 5.974196 26 C 11.285928 10.868845 8.483712 7.328105 7.195659 27 C 12.579603 12.061587 9.687993 8.579697 8.374970 28 C 12.891494 12.166932 9.866479 8.845750 8.518962 29 C 11.965872 11.099456 8.883880 7.933787 7.525702 30 C 10.599855 9.794749 7.556455 6.563004 6.190462 31 C 14.291724 13.506349 11.228324 10.243969 9.882121 32 H 1.080276 3.135951 4.463151 4.879598 5.419909 33 H 3.151397 1.080335 2.874141 4.065675 4.433417 34 H 5.149529 5.491310 4.171488 2.767693 2.225734 35 H 7.391289 6.921365 6.321635 5.349454 3.795245 36 H 5.952338 4.887281 2.759254 2.183885 2.210238 37 H 9.278934 9.327607 7.024237 5.724512 5.841908 38 H 11.210037 10.980632 8.580013 7.379457 7.366678 39 H 13.431715 13.001105 10.602622 9.474128 9.315755 40 H 12.398645 11.382393 9.272092 8.418295 7.927999 41 H 9.924905 8.984272 6.846265 5.938468 5.481024 42 H 4.144447 2.665439 1.087237 2.176439 2.903299 43 H 3.897859 3.170919 1.093514 2.117904 3.548664 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455067 0.000000 19 C 2.751297 2.363671 1.343708 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636341 3.729888 4.052087 3.624852 2.650156 22 C 3.092667 4.135039 4.649226 4.579727 3.878132 23 C 4.718211 5.569435 6.307047 6.611262 6.137377 24 C 4.833711 5.573235 6.001729 6.182370 5.779597 25 C 6.094685 6.660990 6.901016 7.105846 6.849906 26 C 7.172778 7.728095 8.082211 8.395463 8.157435 27 C 8.381286 8.833900 9.055123 9.369172 9.222072 28 C 8.656487 9.010157 9.005461 9.230163 9.168017 29 C 7.798020 8.124719 7.972128 8.083583 8.035564 30 C 6.483514 6.908632 6.851708 6.937816 6.793220 31 C 10.024070 10.306663 10.218898 10.447954 10.453123 32 H 5.582323 6.220263 6.902648 6.486635 5.656854 33 H 5.540180 6.145926 6.022972 4.903215 3.887604 34 H 1.082934 2.109717 3.401738 3.833871 3.432956 35 H 3.302325 2.193595 1.088351 2.161546 3.331127 36 H 3.478591 4.385039 4.368168 3.693220 2.727970 37 H 5.536823 6.330144 7.157654 7.569139 7.140506 38 H 7.225983 7.856105 8.393718 8.770004 8.468467 39 H 9.247004 9.701411 9.994870 10.366176 10.219178 40 H 8.292928 8.531369 8.197567 8.227280 8.255053 41 H 5.928097 6.327298 6.119234 6.070567 5.927795 42 H 4.310613 5.248962 5.263824 4.244446 2.945138 43 H 4.673811 5.869438 6.282769 5.516592 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423819 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449926 6.306076 5.207904 4.267767 2.792788 29 C 6.488543 5.517929 4.953507 3.764531 2.421822 30 C 5.127008 4.131789 3.772278 2.485396 1.400516 31 C 8.830995 7.726966 6.621921 5.705962 4.230995 32 H 6.309963 7.333521 9.053359 9.471159 10.902313 33 H 5.002856 6.454074 8.788179 8.598598 9.772747 34 H 2.964921 3.067702 4.270525 4.687966 6.036508 35 H 4.858450 5.260392 6.671415 6.278376 6.992256 36 H 1.085505 2.130842 4.485785 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292694 4.840146 2.723314 2.734309 2.161994 39 H 8.227893 6.868872 5.068891 4.654642 3.406431 40 H 6.951298 6.156311 5.896647 4.634809 3.406415 41 H 4.470474 3.733073 4.038153 2.675451 2.146507 42 H 2.751664 4.144005 6.479126 6.199317 7.343159 43 H 3.081667 4.108580 6.086781 6.124495 7.397224 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415507 2.790494 2.408201 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723432 32 H 11.923001 13.244604 13.629703 12.757672 11.381152 33 H 11.050471 12.173432 12.159513 11.018929 9.769864 34 H 6.968435 8.247958 8.695387 7.980236 6.649351 35 H 8.122369 8.979146 8.848489 7.833114 6.839044 36 H 6.261106 7.325506 7.309320 6.224369 4.934120 37 H 2.912927 4.246636 5.282459 5.310193 4.312049 38 H 1.084621 2.133598 3.386086 3.874187 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407774 2.154761 1.084243 2.150544 41 H 3.393635 3.873880 3.394395 2.148218 1.083456 42 H 8.601358 9.716031 9.741273 8.657754 7.390730 43 H 8.486322 9.700905 9.954393 9.052043 7.739512 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450341 4.167248 0.000000 34 H 10.092848 5.545536 6.112493 0.000000 35 H 9.976297 7.940863 7.014151 4.185933 0.000000 36 H 8.628587 6.877397 4.862697 3.975738 5.102289 37 H 6.624863 9.745702 9.765928 4.961058 7.463662 38 H 4.587227 11.773285 11.260045 6.861104 8.498301 39 H 2.673161 14.057184 13.151583 9.032952 9.902358 40 H 2.673733 13.235329 11.204409 8.595495 7.992970 41 H 4.601417 10.754047 8.888945 6.245410 6.144769 42 H 11.049365 5.193825 2.567974 4.796051 6.230235 43 H 11.315238 4.804190 3.524045 4.760380 7.290854 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609997 2.252500 0.000000 39 H 8.324493 4.699814 2.461204 0.000000 40 H 6.547617 6.332073 4.958371 4.300149 0.000000 41 H 4.131982 4.784570 4.295096 4.957958 2.484110 42 H 2.488566 7.486901 8.828657 10.682507 8.926475 43 H 3.233028 6.967314 8.513324 10.567571 9.494080 41 42 43 41 H 0.000000 42 H 6.576301 0.000000 43 H 7.116867 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970044913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000067 0.000056 -0.000038 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2514 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3201 1149. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000647 -0.000000406 -0.000000702 2 9 -0.000000299 0.000000203 0.000000503 3 9 -0.000000886 0.000001558 0.000000316 4 8 0.000000499 0.000001128 -0.000000893 5 1 0.000000231 0.000001172 -0.000000741 6 7 -0.000000109 0.000002681 -0.000000466 7 7 -0.000000477 0.000002348 -0.000000799 8 7 0.000000145 0.000001704 -0.000000290 9 7 0.000000112 -0.000000641 0.000000120 10 7 0.000000350 -0.000003442 0.000000824 11 6 -0.000000164 0.000002356 -0.000000420 12 6 -0.000000949 0.000002493 -0.000000242 13 6 -0.000000069 0.000001550 -0.000000448 14 6 -0.000000346 0.000000453 -0.000000190 15 6 -0.000000029 0.000000973 0.000000174 16 6 -0.000000397 0.000000617 -0.000000055 17 6 -0.000000436 0.000000015 0.000000461 18 6 -0.000000544 0.000000710 0.000000912 19 6 -0.000001082 0.000000833 0.000000912 20 6 -0.000000779 0.000000811 0.000000628 21 6 0.000000091 0.000000532 -0.000000335 22 6 0.000000081 -0.000000129 -0.000000137 23 6 0.000000787 -0.000000727 -0.000000698 24 6 0.000000425 -0.000000937 -0.000000091 25 6 0.000000462 -0.000001489 0.000000005 26 6 0.000000851 -0.000001915 -0.000000446 27 6 0.000000663 -0.000002434 0.000000108 28 6 0.000000395 -0.000002632 0.000000370 29 6 0.000000110 -0.000001992 0.000000628 30 6 0.000000044 -0.000001909 0.000000290 31 6 0.000000257 -0.000002923 0.000000953 32 1 -0.000000116 0.000002606 -0.000000879 33 1 -0.000000677 0.000002481 0.000000108 34 1 0.000000056 0.000000300 -0.000000277 35 1 -0.000000965 0.000000020 0.000001173 36 1 -0.000000208 0.000000486 0.000000261 37 1 0.000000932 -0.000001223 -0.000000739 38 1 0.000000959 -0.000002001 -0.000000520 39 1 0.000000900 -0.000002828 -0.000000093 40 1 -0.000000160 -0.000002079 0.000001021 41 1 -0.000000084 -0.000001214 0.000000543 42 1 -0.000000391 0.000001437 -0.000000081 43 1 0.000000172 0.000001452 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000099 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= 2.50D-11 DEPred=-5.17D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.19694010D-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: 0.56306 0.43694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23988 -0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 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0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 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 0.000018 0.000004 NO Predicted change in Energy=-3.000580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602475 5.320582 7.275787 2 9 0 -1.119139 7.952061 3.828779 3 9 0 3.884882 9.618822 3.853098 4 8 0 3.103379 5.632187 4.900494 5 1 0 3.261702 5.388478 3.966745 6 7 0 5.284377 7.423983 0.958195 7 7 0 4.383087 6.024202 2.473710 8 7 0 4.961324 7.076805 3.091396 9 7 0 2.044155 7.546158 8.476812 10 7 0 -0.357435 9.391261 15.466284 11 6 0 4.599613 6.279313 1.195778 12 6 0 5.489931 7.900228 2.173461 13 6 0 4.931847 7.178722 4.542065 14 6 0 3.527089 6.935591 5.058859 15 6 0 2.413301 8.014043 4.917159 16 6 0 1.054583 7.524860 4.576893 17 6 0 0.110764 8.382464 4.145516 18 6 0 0.345759 9.813717 4.261782 19 6 0 1.634908 10.188173 4.203243 20 6 0 2.660087 9.353694 4.354611 21 6 0 3.056714 7.588220 6.290877 22 6 0 2.273416 6.928336 7.355951 23 6 0 0.972420 5.537706 8.855435 24 6 0 1.307090 6.770671 9.344716 25 6 0 0.949168 7.317500 10.667130 26 6 0 0.335784 6.520311 11.642495 27 6 0 -0.003958 7.049131 12.877429 28 6 0 0.273120 8.393228 13.154184 29 6 0 0.890707 9.198545 12.191424 30 6 0 1.224836 8.659435 10.958096 31 6 0 -0.076166 8.946293 14.435028 32 1 0 4.250945 5.616874 0.416932 33 1 0 5.997878 8.817139 2.434971 34 1 0 0.823172 6.473144 4.691295 35 1 0 -0.477155 10.450457 4.580970 36 1 0 3.682834 8.380602 6.688905 37 1 0 0.394882 4.755525 9.325781 38 1 0 0.127502 5.474625 11.443592 39 1 0 -0.477777 6.429083 13.629953 40 1 0 1.103560 10.238302 12.413195 41 1 0 1.702957 9.273230 10.204085 42 1 0 5.311364 8.158841 4.820308 43 1 0 5.575019 6.403456 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119935 0.000000 3 F 5.949710 5.274364 0.000000 4 O 2.826982 4.935590 4.195360 0.000000 5 H 3.702351 5.077673 4.277509 0.977930 0.000000 6 N 7.608723 7.037339 3.893118 4.848609 4.157628 7 N 5.593463 5.985595 3.882295 2.771391 1.972512 8 N 5.645822 6.187232 2.863698 2.968454 2.550568 9 N 2.567242 5.636968 5.391006 4.192289 5.145746 10 N 9.353926 11.750874 12.365886 11.736430 12.702749 11 C 6.846059 6.514208 4.327183 4.047520 3.203413 12 C 6.913799 6.813412 2.889797 4.275085 3.806542 13 C 4.691550 6.141764 2.743155 2.421475 2.515025 14 C 3.350696 4.912611 2.963377 1.379664 1.912251 15 C 3.670871 3.696829 2.423447 2.479864 2.918332 16 C 3.527472 2.338213 3.594322 2.807934 3.131738 17 C 4.625897 1.340982 3.982217 4.133976 4.350210 18 C 5.554441 2.408149 3.567968 5.049516 5.307778 19 C 5.756303 3.567240 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029307 21 C 2.868282 4.861282 3.279021 2.400294 3.206630 22 C 1.743978 4.999839 4.701651 2.897949 3.851570 23 C 1.714468 5.955754 7.082466 4.493492 5.400220 24 C 2.543713 6.140670 6.701854 4.926856 5.886725 25 C 3.989449 7.172421 7.768240 6.382398 7.346027 26 C 4.702340 8.075945 9.103383 7.341861 8.292116 27 C 6.078397 9.161713 10.157015 8.677256 9.634448 28 C 6.764902 9.439079 10.052717 9.151891 10.117766 29 C 6.301484 8.690629 8.869577 8.412639 9.369289 30 C 4.984972 7.538021 7.647043 7.027638 7.982917 31 C 8.198680 10.703682 11.318986 10.583012 11.549215 32 H 7.358402 6.777286 5.287422 4.628118 3.692146 33 H 7.414781 7.303629 2.668058 4.959924 4.646365 34 H 2.935185 2.589151 4.468997 2.439327 2.765484 35 H 6.156502 2.686991 4.499865 6.011493 6.322971 36 H 3.746471 5.605615 3.100938 3.329860 4.066978 37 H 2.445413 6.536599 8.110611 5.261905 6.110528 38 H 4.423785 8.104147 9.429098 7.189771 8.107643 39 H 6.777289 9.939508 11.171130 9.469064 10.413652 40 H 7.129225 9.157483 9.021905 9.036385 9.976016 41 H 4.920209 7.096073 6.724230 6.583803 7.511684 42 H 5.276452 6.509782 2.258737 3.356428 3.550295 43 H 4.720333 6.964683 3.799634 2.590051 2.717221 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188014 6.619984 6.142708 0.000000 10 N 15.690280 14.234347 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192424 14.598425 13 C 3.609509 2.431491 1.454543 4.894487 12.337358 14 C 4.487988 2.871648 2.438828 3.775485 11.376922 15 C 4.925916 3.716177 3.271735 3.609198 10.993532 16 C 5.567433 4.213585 4.203579 4.023565 11.138047 17 C 6.151746 5.158399 5.132626 4.816382 11.375266 18 C 6.404254 5.818732 5.492169 5.078666 11.234493 19 C 5.611569 5.280382 4.688481 5.040945 11.465627 20 C 4.705989 4.194286 3.475000 4.543027 11.514171 21 C 5.781606 4.333150 3.758426 2.409430 9.954670 22 C 7.088218 5.394854 5.043146 1.300228 8.874958 23 C 9.193336 7.252292 7.176651 2.307781 7.766707 24 C 9.304804 7.565031 7.249217 1.377644 6.863799 25 C 10.633382 8.977559 8.575959 2.459426 5.388838 26 C 11.809296 10.034611 9.737895 3.740648 4.831591 27 C 13.045120 11.337284 10.973661 4.879266 3.508944 28 C 13.220979 11.686601 11.179084 5.072663 2.596050 29 C 12.191753 10.803108 10.192262 4.226011 3.509944 30 C 10.862975 9.428882 8.851611 2.840324 4.833520 31 C 14.583480 13.095674 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226384 2.129343 7.331518 14.509815 34 H 5.894276 4.218084 4.477543 4.119745 11.225401 35 H 7.448443 6.903205 6.570952 5.474445 10.937381 36 H 6.026699 4.879636 4.034413 2.564796 9.715328 37 H 10.052080 8.029084 8.068970 3.350892 7.730577 38 H 11.846389 9.943381 9.782229 4.094703 5.635358 39 H 13.955849 12.175947 11.877060 5.844901 3.487277 40 H 12.514658 11.283054 10.572291 4.860810 3.489031 41 H 10.086267 8.803294 8.125982 2.466307 5.652423 42 H 3.931496 3.305284 2.069412 4.941665 12.123983 43 H 4.147424 2.789969 2.085687 5.107590 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620607 1.516422 0.000000 15 C 4.651659 4.123893 2.679838 1.556811 0.000000 16 C 5.054757 5.058626 3.892840 2.587048 1.483643 17 C 5.768359 5.749521 4.984886 3.820852 2.456185 18 C 6.323580 5.872396 5.296599 4.363462 2.818346 19 C 5.754434 4.920966 4.476762 3.858979 2.417109 20 C 4.815787 3.857201 3.150640 2.663621 1.473780 21 C 5.482136 4.792808 2.596567 1.471410 1.575565 22 C 6.616658 6.176467 3.879163 2.616941 2.673206 23 C 8.507459 8.404653 6.080720 4.784810 4.870154 24 C 8.802689 8.378482 6.030823 4.829510 4.730003 25 C 10.203436 9.648861 7.307354 6.184193 5.974196 26 C 11.285931 10.868855 8.483715 7.328107 7.195655 27 C 12.579605 12.061597 9.687996 8.579698 8.374968 28 C 12.891496 12.166941 9.866477 8.845751 8.518963 29 C 11.965874 11.099463 8.883873 7.933785 7.525707 30 C 10.599856 9.794755 7.556447 6.563002 6.190468 31 C 14.291726 13.506358 11.228322 10.243969 9.882123 32 H 1.080276 3.135951 4.463152 4.879598 5.419908 33 H 3.151397 1.080335 2.874139 4.065687 4.433443 34 H 5.149537 5.491330 4.171490 2.767694 2.225735 35 H 7.391316 6.921408 6.321635 5.349452 3.795244 36 H 5.952339 4.887288 2.759251 2.183887 2.210240 37 H 9.278935 9.327612 7.024234 5.724511 5.841908 38 H 11.210041 10.980643 8.580021 7.379460 7.366671 39 H 13.431718 13.001116 10.602627 9.474131 9.315750 40 H 12.398646 11.382398 9.272082 8.418292 7.928007 41 H 9.924906 8.984277 6.846252 5.938465 5.481033 42 H 4.144446 2.665439 1.087237 2.176439 2.903294 43 H 3.897862 3.170910 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636340 3.729882 4.052078 3.624845 2.650158 22 C 3.092663 4.135027 4.649211 4.579716 3.878133 23 C 4.718205 5.569420 6.307030 6.611250 6.137377 24 C 4.833705 5.573217 6.001708 6.182357 5.779598 25 C 6.094678 6.660970 6.900992 7.105832 6.849907 26 C 7.172763 7.728062 8.082175 8.395440 8.157432 27 C 8.381273 8.833869 9.055087 9.369150 9.222069 28 C 8.656482 9.010138 9.005436 9.230149 9.168020 29 C 7.798023 8.124711 7.972115 8.083578 8.035571 30 C 6.483518 6.908626 6.851698 6.937812 6.793228 31 C 10.024066 10.306644 10.218873 10.447941 10.453126 32 H 5.582331 6.220284 6.902670 6.486646 5.656852 33 H 5.540215 6.145976 6.023027 4.903267 3.887642 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478591 4.385033 4.368159 3.693214 2.727974 37 H 5.536818 6.330130 7.157639 7.569129 7.140506 38 H 7.225961 7.856063 8.393673 8.769976 8.468460 39 H 9.246986 9.701372 9.994828 10.366150 10.219173 40 H 8.292937 8.531371 8.197565 8.227281 8.255064 41 H 5.928110 6.327306 6.119238 6.070573 5.927809 42 H 4.310611 5.248961 5.263820 4.244442 2.945135 43 H 4.673814 5.869442 6.282770 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282924 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953508 3.764531 2.421822 30 C 5.127007 4.131788 3.772279 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705962 4.230996 32 H 6.309963 7.333522 9.053360 9.471160 10.902313 33 H 5.002869 6.454087 8.788189 8.598610 9.772760 34 H 2.964923 3.067703 4.270524 4.687966 6.036507 35 H 4.858437 5.260371 6.671390 6.278347 6.992222 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292697 4.840148 2.723311 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951296 6.156310 5.896648 4.634809 3.406415 41 H 4.470471 3.733071 4.038154 2.675450 2.146507 42 H 2.751660 4.144003 6.479123 6.199314 7.343157 43 H 3.081663 4.108576 6.086777 6.124491 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244605 13.629704 12.757674 11.381154 33 H 11.050486 12.173447 12.159526 11.018940 9.769875 34 H 6.968425 8.247951 8.695388 7.980244 6.649360 35 H 8.122319 8.979096 8.848452 7.833092 6.839026 36 H 6.261109 7.325509 7.309319 6.224365 4.934115 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601362 9.716034 9.741270 8.657745 7.390720 43 H 8.486326 9.700907 9.954387 9.052029 7.739497 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450355 4.167248 0.000000 34 H 10.092849 5.545540 6.112520 0.000000 35 H 9.976260 7.940887 7.014207 4.185934 0.000000 36 H 8.628587 6.877397 4.862709 3.975740 5.102274 37 H 6.624865 9.745703 9.765937 4.961058 7.463640 38 H 4.587227 11.773286 11.260061 6.861087 8.498241 39 H 2.673160 14.057184 13.151598 9.032940 9.902300 40 H 2.673733 13.235330 11.204419 8.595509 7.992960 41 H 4.601417 10.754049 8.888954 6.245427 6.144769 42 H 11.049362 5.193824 2.567973 4.796049 6.230229 43 H 11.315232 4.804195 3.524030 4.760383 7.290851 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610004 2.252493 0.000000 39 H 8.324498 4.699812 2.461204 0.000000 40 H 6.547611 6.332076 4.958371 4.300149 0.000000 41 H 4.131972 4.784573 4.295095 4.957958 2.484111 42 H 2.488562 7.486897 8.828666 10.682512 8.926461 43 H 3.233022 6.967309 8.513337 10.567578 9.494060 41 42 43 41 H 0.000000 42 H 6.576285 0.000000 43 H 7.116843 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968768621 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000020 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000554 -0.000000279 -0.000000685 2 9 -0.000000372 0.000000188 0.000000428 3 9 -0.000000846 0.000001420 0.000000527 4 8 0.000000366 0.000000894 -0.000000801 5 1 0.000000273 0.000001258 -0.000000763 6 7 -0.000000572 0.000002813 -0.000000386 7 7 0.000000146 0.000001986 -0.000000745 8 7 -0.000000355 0.000002038 -0.000000402 9 7 0.000000176 -0.000000538 -0.000000029 10 7 0.000000334 -0.000003428 0.000000842 11 6 -0.000000292 0.000002438 -0.000000603 12 6 -0.000000401 0.000002276 -0.000000166 13 6 -0.000000108 0.000001493 -0.000000487 14 6 -0.000000055 0.000000803 -0.000000368 15 6 -0.000000213 0.000000846 0.000000177 16 6 -0.000000212 0.000000510 0.000000099 17 6 -0.000000491 0.000000261 0.000000455 18 6 -0.000000806 0.000000479 0.000000899 19 6 -0.000000808 0.000000762 0.000000911 20 6 -0.000000690 0.000000929 0.000000457 21 6 -0.000000123 0.000000459 -0.000000143 22 6 0.000000247 -0.000000132 -0.000000153 23 6 0.000000734 -0.000000940 -0.000000634 24 6 0.000000438 -0.000001026 -0.000000172 25 6 0.000000424 -0.000001513 0.000000019 26 6 0.000000723 -0.000002030 -0.000000163 27 6 0.000000718 -0.000002346 0.000000110 28 6 0.000000369 -0.000002541 0.000000460 29 6 0.000000026 -0.000002088 0.000000732 30 6 0.000000071 -0.000001559 0.000000452 31 6 0.000000401 -0.000003091 0.000000516 32 1 -0.000000111 0.000002651 -0.000000844 33 1 -0.000000739 0.000002456 0.000000067 34 1 0.000000065 0.000000382 -0.000000239 35 1 -0.000000970 0.000000088 0.000001181 36 1 -0.000000218 0.000000463 0.000000148 37 1 0.000000921 -0.000001226 -0.000000751 38 1 0.000000985 -0.000002016 -0.000000503 39 1 0.000000951 -0.000002864 -0.000000153 40 1 -0.000000177 -0.000002087 0.000000945 41 1 -0.000000126 -0.000001188 0.000000561 42 1 -0.000000364 0.000001505 -0.000000092 43 1 0.000000128 0.000001491 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003428 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 Search for a local minimum. Step number 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= -5.46D-11 DEPred=-3.00D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.24650247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 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2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88739 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10642 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.079297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602462 5.320585 7.275783 2 9 0 -1.119129 7.952080 3.828764 3 9 0 3.884902 9.618821 3.853118 4 8 0 3.103371 5.632186 4.900493 5 1 0 3.261697 5.388477 3.966744 6 7 0 5.284360 7.423986 0.958196 7 7 0 4.383090 6.024192 2.473711 8 7 0 4.961322 7.076798 3.091398 9 7 0 2.044156 7.546155 8.476814 10 7 0 -0.357436 9.391258 15.466286 11 6 0 4.599606 6.279310 1.195778 12 6 0 5.489920 7.900227 2.173463 13 6 0 4.931848 7.178711 4.542067 14 6 0 3.527089 6.935588 5.058861 15 6 0 2.413306 8.014045 4.917162 16 6 0 1.054587 7.524870 4.576891 17 6 0 0.110775 8.382478 4.145507 18 6 0 0.345776 9.813729 4.261773 19 6 0 1.634928 10.188181 4.203241 20 6 0 2.660101 9.353696 4.354618 21 6 0 3.056715 7.588217 6.290880 22 6 0 2.273414 6.928334 7.355952 23 6 0 0.972408 5.537709 8.855432 24 6 0 1.307086 6.770670 9.344716 25 6 0 0.949166 7.317499 10.667131 26 6 0 0.335820 6.520299 11.642511 27 6 0 -0.003922 7.049119 12.877444 28 6 0 0.273119 8.393226 13.154185 29 6 0 0.890669 9.198554 12.191411 30 6 0 1.224799 8.659445 10.958083 31 6 0 -0.076167 8.946290 14.435029 32 1 0 4.250938 5.616871 0.416932 33 1 0 5.997862 8.817141 2.434973 34 1 0 0.823169 6.473155 4.691294 35 1 0 -0.477137 10.450474 4.580954 36 1 0 3.682839 8.380595 6.688908 37 1 0 0.394862 4.755533 9.325775 38 1 0 0.127570 5.474604 11.443619 39 1 0 -0.477712 6.429061 13.629980 40 1 0 1.103493 10.238319 12.413171 41 1 0 1.702892 9.273249 10.204061 42 1 0 5.311373 8.158826 4.820312 43 1 0 5.575016 6.403438 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119938 0.000000 3 F 5.949706 5.274367 0.000000 4 O 2.826982 4.935587 4.195360 0.000000 5 H 3.702352 5.077671 4.277512 0.977930 0.000000 6 N 7.608718 7.037309 3.893117 4.848605 4.157623 7 N 5.593465 5.985594 3.882308 2.771393 1.972512 8 N 5.645822 6.187222 2.863700 2.968453 2.550566 9 N 2.567242 5.636977 5.390998 4.192289 5.145747 10 N 9.353924 11.750886 12.365876 11.736430 12.702749 11 C 6.846056 6.514192 4.327192 4.047518 3.203410 12 C 6.913795 6.813387 2.889790 4.275081 3.806537 13 C 4.691551 6.141761 2.743152 2.421475 2.515023 14 C 3.350696 4.912610 2.963375 1.379664 1.912251 15 C 3.670870 3.696829 2.423446 2.479864 2.918334 16 C 3.527472 2.338213 3.594324 2.807933 3.131739 17 C 4.625900 1.340982 3.982220 4.133975 4.350209 18 C 5.554445 2.408149 3.567969 5.049515 5.307777 19 C 5.756306 3.567241 2.347157 4.837311 5.073408 20 C 5.090952 4.064926 1.349790 3.787361 4.029309 21 C 2.868282 4.861284 3.279014 2.400294 3.206631 22 C 1.743978 4.999846 4.701644 2.897949 3.851570 23 C 1.714468 5.955763 7.082461 4.493492 5.400221 24 C 2.543713 6.140682 6.701847 4.926855 5.886726 25 C 3.989448 7.172433 7.768231 6.382398 7.346027 26 C 4.702340 8.075983 9.103377 7.341859 8.292115 27 C 6.078396 9.161749 10.157007 8.677253 9.634447 28 C 6.764901 9.439091 10.052707 9.151891 10.117766 29 C 6.301483 8.690618 8.869565 8.412640 9.369291 30 C 4.984971 7.538007 7.647031 7.027640 7.982919 31 C 8.198678 10.703695 11.318976 10.583011 11.549215 32 H 7.358400 6.777272 5.287434 4.628116 3.692144 33 H 7.414775 7.303598 2.668038 4.959920 4.646360 34 H 2.935183 2.589151 4.469000 2.439327 2.765487 35 H 6.156509 2.686990 4.499865 6.011493 6.322971 36 H 3.746472 5.605617 3.100926 3.329860 4.066978 37 H 2.445413 6.536606 8.110606 5.261907 6.110529 38 H 4.423786 8.104207 9.429093 7.189765 8.107640 39 H 6.777289 9.939559 11.171123 9.469060 10.413650 40 H 7.129223 9.157455 9.021891 9.036388 9.976018 41 H 4.920208 7.096034 6.724215 6.583807 7.511688 42 H 5.276454 6.509782 2.258731 3.356428 3.550293 43 H 4.720335 6.964680 3.799630 2.590050 2.717215 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188008 6.619987 6.142708 0.000000 10 N 15.690274 14.234350 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819763 15.424133 12 C 1.321338 2.198802 1.341661 7.192419 14.598421 13 C 3.609509 2.431490 1.454543 4.894488 12.337360 14 C 4.487983 2.871651 2.438827 3.775485 11.376921 15 C 4.925905 3.716184 3.271733 3.609198 10.993531 16 C 5.567416 4.213589 4.203575 4.023568 11.138049 17 C 6.151719 5.158400 5.132617 4.816390 11.375275 18 C 6.404226 5.818734 5.492161 5.078677 11.234505 19 C 5.611547 5.280386 4.688475 5.040951 11.465634 20 C 4.705975 4.194294 3.474998 4.543027 11.514170 21 C 5.781600 4.333154 3.758426 2.409430 9.954670 22 C 7.088212 5.394857 5.043145 1.300228 8.874958 23 C 9.193330 7.252295 7.176651 2.307781 7.766705 24 C 9.304797 7.565034 7.249217 1.377644 6.863799 25 C 10.633376 8.977562 8.575959 2.459426 5.388837 26 C 11.809288 10.034610 9.737890 3.740646 4.831591 27 C 13.045112 11.337284 10.973656 4.879264 3.508944 28 C 13.220973 11.686604 11.179085 5.072663 2.596050 29 C 12.191749 10.803114 10.192267 4.226013 3.509944 30 C 10.862971 9.428888 8.851616 2.840327 4.833520 31 C 14.583474 13.095677 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576346 16.185368 33 H 2.151938 3.226384 2.129343 7.331510 14.509808 34 H 5.894262 4.218089 4.477540 4.119745 11.225400 35 H 7.448414 6.903206 6.570945 5.474460 10.937399 36 H 6.026694 4.879639 4.034413 2.564796 9.715329 37 H 10.052075 8.029087 8.068971 3.350892 7.730574 38 H 11.846378 9.943377 9.782218 4.094699 5.635358 39 H 13.955840 12.175945 11.877052 5.844898 3.487276 40 H 12.514655 11.283062 10.572300 4.860813 3.489031 41 H 10.086264 8.803303 8.125992 2.466312 5.652423 42 H 3.931496 3.305285 2.069412 4.941667 12.123986 43 H 4.147427 2.789963 2.085687 5.107592 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480941 2.538171 0.000000 14 C 4.062561 3.620602 1.516422 0.000000 15 C 4.651657 4.123881 2.679839 1.556812 0.000000 16 C 5.054750 5.058610 3.892839 2.587048 1.483642 17 C 5.768347 5.749498 4.984884 3.820852 2.456185 18 C 6.323568 5.872371 5.296597 4.363462 2.818346 19 C 5.754426 4.920945 4.476762 3.858979 2.417110 20 C 4.815786 3.857186 3.150640 2.663621 1.473780 21 C 5.482135 4.792803 2.596568 1.471410 1.575565 22 C 6.616656 6.176462 3.879164 2.616941 2.673207 23 C 8.507458 8.404649 6.080722 4.784811 4.870154 24 C 8.802687 8.378477 6.030824 4.829510 4.730004 25 C 10.203434 9.648856 7.307355 6.184193 5.974197 26 C 11.285928 10.868846 8.483707 7.328104 7.195661 27 C 12.579602 12.061588 9.687990 8.579695 8.374973 28 C 12.891494 12.166936 9.866478 8.845751 8.518963 29 C 11.965874 11.099462 8.883882 7.933788 7.525701 30 C 10.599856 9.794755 7.556458 6.563005 6.190461 31 C 14.291725 13.506353 11.228324 10.243969 9.882122 32 H 1.080276 3.135951 4.463151 4.879598 5.419908 33 H 3.151397 1.080335 2.874140 4.065680 4.433426 34 H 5.149532 5.491318 4.171489 2.767694 2.225734 35 H 7.391302 6.921384 6.321635 5.349453 3.795245 36 H 5.952339 4.887284 2.759253 2.183886 2.210239 37 H 9.278934 9.327609 7.024237 5.724512 5.841907 38 H 11.210035 10.980630 8.580006 7.379454 7.366681 39 H 13.431714 13.001105 10.602617 9.474127 9.315758 40 H 12.398647 11.382401 9.272097 8.418297 7.927998 41 H 9.924907 8.984280 6.846271 5.938471 5.481020 42 H 4.144446 2.665439 1.087237 2.176439 2.903297 43 H 3.897860 3.170915 1.093514 2.117904 3.548663 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751297 2.363670 1.343708 0.000000 20 C 2.443703 2.736065 2.361429 1.330511 0.000000 21 C 2.636340 3.729885 4.052082 3.624849 2.650157 22 C 3.092665 4.135033 4.649219 4.579721 3.878133 23 C 4.718207 5.569427 6.307038 6.611256 6.137377 24 C 4.833708 5.573226 6.001719 6.182363 5.779598 25 C 6.094682 6.660980 6.901004 7.105839 6.849907 26 C 7.172780 7.728093 8.082207 8.395461 8.157439 27 C 8.381287 8.833897 9.055118 9.369170 9.222075 28 C 8.656484 9.010147 9.005449 9.230156 9.168019 29 C 7.798013 8.124702 7.972108 8.083572 8.035564 30 C 6.483506 6.908614 6.851687 6.937804 6.793219 31 C 10.024068 10.306653 10.218886 10.447948 10.453125 32 H 5.582327 6.220274 6.902659 6.486642 5.656853 33 H 5.540193 6.145946 6.022994 4.903236 3.887619 34 H 1.082934 2.109717 3.401739 3.833870 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478591 4.385035 4.368163 3.693216 2.727972 37 H 5.536819 6.330135 7.157645 7.569133 7.140505 38 H 7.225989 7.856109 8.393720 8.770006 8.468471 39 H 9.247008 9.701411 9.994869 10.366177 10.219183 40 H 8.292918 8.531348 8.197542 8.227264 8.255051 41 H 5.928084 6.327273 6.119205 6.070548 5.927791 42 H 4.310612 5.248962 5.263822 4.244444 2.945136 43 H 4.673812 5.869440 6.282769 5.516591 4.192430 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423819 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097842 4.721795 3.023001 2.507171 1.401102 27 C 7.282922 5.973921 4.406151 3.778419 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792788 29 C 6.488544 5.517929 4.953506 3.764531 2.421821 30 C 5.127010 4.131789 3.772277 2.485396 1.400516 31 C 8.830995 7.726966 6.621921 5.705962 4.230995 32 H 6.309963 7.333521 9.053359 9.471158 10.902312 33 H 5.002861 6.454079 8.788183 8.598603 9.772752 34 H 2.964922 3.067702 4.270524 4.687966 6.036507 35 H 4.858444 5.260381 6.671402 6.278362 6.992240 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944513 38 H 6.292692 4.840145 2.723315 2.734308 2.161993 39 H 8.227892 6.868871 5.068892 4.654641 3.406431 40 H 6.951300 6.156312 5.896645 4.634809 3.406415 41 H 4.470476 3.733075 4.038151 2.675450 2.146507 42 H 2.751662 4.144004 6.479125 6.199316 7.343158 43 H 3.081665 4.108578 6.086780 6.124493 7.397222 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415507 2.790494 2.408201 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723432 32 H 11.923001 13.244604 13.629703 12.757673 11.381152 33 H 11.050473 12.173435 12.159519 11.018937 9.769872 34 H 6.968439 8.247962 8.695387 7.980232 6.649346 35 H 8.122361 8.979137 8.848471 7.833086 6.839016 36 H 6.261103 7.325504 7.309320 6.224372 4.934123 37 H 2.912928 4.246637 5.282458 5.310191 4.312047 38 H 1.084622 2.133599 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155938 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393635 3.873880 3.394396 2.148219 1.083456 42 H 8.601354 9.716027 9.741272 8.657757 7.390733 43 H 8.486315 9.700898 9.954390 9.052045 7.739515 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450348 4.167248 0.000000 34 H 10.092848 5.545538 6.112503 0.000000 35 H 9.976279 7.940875 7.014173 4.185934 0.000000 36 H 8.628587 6.877397 4.862702 3.975739 5.102281 37 H 6.624862 9.745702 9.765931 4.961057 7.463649 38 H 4.587227 11.773284 11.260044 6.861112 8.498301 39 H 2.673160 14.057184 13.151584 9.032958 9.902355 40 H 2.673733 13.235329 11.204420 8.595489 7.992935 41 H 4.601417 10.754047 8.888956 6.245401 6.144731 42 H 11.049365 5.193824 2.567974 4.796050 6.230232 43 H 11.315236 4.804192 3.524039 4.760382 7.290853 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609992 2.252503 0.000000 39 H 8.324490 4.699815 2.461205 0.000000 40 H 6.547622 6.332071 4.958371 4.300149 0.000000 41 H 4.131988 4.784567 4.295095 4.957958 2.484111 42 H 2.488565 7.486900 8.828649 10.682501 8.926480 43 H 3.233025 6.967313 8.513312 10.567561 9.494086 41 42 43 41 H 0.000000 42 H 6.576308 0.000000 43 H 7.116874 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970522323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000031 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2327 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1788 1277. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000608 -0.000000374 -0.000000673 2 9 -0.000000306 0.000000192 0.000000476 3 9 -0.000000652 0.000001544 0.000000335 4 8 0.000000457 0.000001094 -0.000000850 5 1 0.000000242 0.000001214 -0.000000727 6 7 -0.000000236 0.000002729 -0.000000349 7 7 -0.000000339 0.000002133 -0.000000827 8 7 0.000000022 0.000001924 -0.000000378 9 7 0.000000125 -0.000000594 0.000000070 10 7 0.000000345 -0.000003436 0.000000831 11 6 -0.000000201 0.000002381 -0.000000534 12 6 -0.000000720 0.000002454 -0.000000307 13 6 -0.000000190 0.000001523 -0.000000311 14 6 -0.000000241 0.000000556 -0.000000242 15 6 -0.000000018 0.000000807 0.000000249 16 6 -0.000000343 0.000000554 -0.000000020 17 6 -0.000000455 0.000000314 0.000000427 18 6 -0.000000597 0.000000583 0.000000953 19 6 -0.000001234 0.000000789 0.000000882 20 6 -0.000000937 0.000000835 0.000000670 21 6 0.000000080 0.000000486 -0.000000395 22 6 0.000000150 -0.000000073 -0.000000170 23 6 0.000000745 -0.000000846 -0.000000630 24 6 0.000000420 -0.000000965 -0.000000116 25 6 0.000000427 -0.000001529 0.000000026 26 6 0.000000805 -0.000001968 -0.000000385 27 6 0.000000643 -0.000002548 0.000000056 28 6 0.000000394 -0.000002565 0.000000401 29 6 0.000000151 -0.000001961 0.000000590 30 6 0.000000080 -0.000001779 0.000000339 31 6 0.000000287 -0.000002945 0.000000875 32 1 -0.000000115 0.000002629 -0.000000852 33 1 -0.000000709 0.000002425 0.000000087 34 1 0.000000069 0.000000348 -0.000000262 35 1 -0.000000888 -0.000000007 0.000001157 36 1 -0.000000232 0.000000457 0.000000207 37 1 0.000000946 -0.000001214 -0.000000749 38 1 0.000000950 -0.000001980 -0.000000501 39 1 0.000000887 -0.000002849 -0.000000102 40 1 -0.000000143 -0.000002066 0.000001008 41 1 -0.000000087 -0.000001205 0.000000584 42 1 -0.000000361 0.000001461 -0.000000104 43 1 0.000000169 0.000001472 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000075 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= 3.32D-11 DEPred=-1.08D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.22055926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45708 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 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R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88739 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 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-0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 -0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13568 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.978606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602481 5.320580 7.275786 2 9 0 -1.119153 7.952057 3.828808 3 9 0 3.884862 9.618819 3.853067 4 8 0 3.103382 5.632186 4.900492 5 1 0 3.261700 5.388479 3.966741 6 7 0 5.284405 7.423974 0.958194 7 7 0 4.383078 6.024212 2.473706 8 7 0 4.961327 7.076808 3.091394 9 7 0 2.044156 7.546158 8.476809 10 7 0 -0.357438 9.391265 15.466280 11 6 0 4.599621 6.279316 1.195775 12 6 0 5.489955 7.900220 2.173461 13 6 0 4.931845 7.178729 4.542062 14 6 0 3.527088 6.935592 5.058855 15 6 0 2.413298 8.014040 4.917156 16 6 0 1.054578 7.524856 4.576897 17 6 0 0.110753 8.382460 4.145535 18 6 0 0.345747 9.813714 4.261807 19 6 0 1.634895 10.188170 4.203254 20 6 0 2.660077 9.353692 4.354605 21 6 0 3.056713 7.588221 6.290874 22 6 0 2.273418 6.928336 7.355949 23 6 0 0.972425 5.537704 8.855434 24 6 0 1.307091 6.770670 9.344714 25 6 0 0.949168 7.317500 10.667127 26 6 0 0.335773 6.520316 11.642488 27 6 0 -0.003970 7.049137 12.877421 28 6 0 0.273119 8.393231 13.154181 29 6 0 0.890717 9.198544 12.191424 30 6 0 1.224848 8.659433 10.958096 31 6 0 -0.076168 8.946296 14.435024 32 1 0 4.250949 5.616879 0.416928 33 1 0 5.997914 8.817124 2.434973 34 1 0 0.823170 6.473138 4.691295 35 1 0 -0.477164 10.450451 4.581007 36 1 0 3.682832 8.380604 6.688901 37 1 0 0.394890 4.755523 9.325781 38 1 0 0.127481 5.474632 11.443582 39 1 0 -0.477799 6.429091 13.629942 40 1 0 1.103579 10.238298 12.413198 41 1 0 1.702977 9.273225 10.204089 42 1 0 5.311355 8.158851 4.820303 43 1 0 5.575022 6.403468 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949717 5.274358 0.000000 4 O 2.826982 4.935596 4.195361 0.000000 5 H 3.702351 5.077680 4.277502 0.977930 0.000000 6 N 7.608732 7.037389 3.893116 4.848616 4.157635 7 N 5.593460 5.985602 3.882274 2.771389 1.972511 8 N 5.645824 6.187250 2.863693 2.968455 2.550572 9 N 2.567242 5.636948 5.391021 4.192290 5.145746 10 N 9.353926 11.750842 12.365905 11.736432 12.702750 11 C 6.846062 6.514238 4.327166 4.047522 3.203416 12 C 6.913806 6.813454 2.889806 4.275091 3.806549 13 C 4.691549 6.141770 2.743160 2.421475 2.515029 14 C 3.350695 4.912613 2.963382 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918329 16 C 3.527468 2.338213 3.594318 2.807938 3.131738 17 C 4.625887 1.340982 3.982213 4.133981 4.350214 18 C 5.554431 2.408150 3.567967 5.049519 5.307781 19 C 5.756295 3.567238 2.347157 4.837312 5.073407 20 C 5.090952 4.064925 1.349790 3.787363 4.029305 21 C 2.868282 4.861276 3.279033 2.400295 3.206630 22 C 1.743978 4.999826 4.701663 2.897950 3.851570 23 C 1.714468 5.955734 7.082476 4.493493 5.400219 24 C 2.543713 6.140647 6.701868 4.926857 5.886725 25 C 3.989449 7.172393 7.768255 6.382399 7.346026 26 C 4.702340 8.075908 9.103397 7.341863 8.292117 27 C 6.078397 9.161676 10.157030 8.677257 9.634449 28 C 6.764902 9.439048 10.052734 9.151893 10.117766 29 C 6.301484 8.690607 8.869596 8.412639 9.369288 30 C 4.984973 7.538002 7.647061 7.027638 7.982916 31 C 8.198680 10.703651 11.319004 10.583013 11.549215 32 H 7.358405 6.777313 5.287400 4.628119 3.692148 33 H 7.414791 7.303681 2.668088 4.959932 4.646373 34 H 2.935185 2.589151 4.468992 2.439330 2.765482 35 H 6.156487 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605608 3.100959 3.329861 4.066979 37 H 2.445413 6.536580 8.110620 5.261906 6.110527 38 H 4.423785 8.104105 9.429110 7.189774 8.107645 39 H 6.777290 9.939466 11.171144 9.469066 10.413653 40 H 7.129225 9.157466 9.021925 9.036384 9.976015 41 H 4.920209 7.096063 6.724250 6.583802 7.511682 42 H 5.276450 6.509782 2.258746 3.356428 3.550297 43 H 4.720332 6.964690 3.799640 2.590053 2.717230 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619979 6.142709 0.000000 10 N 15.690289 14.234343 13.666886 7.617400 0.000000 11 C 1.354849 1.321013 2.088108 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192432 14.598433 13 C 3.609509 2.431492 1.454543 4.894485 12.337356 14 C 4.487995 2.871642 2.438829 3.775485 11.376922 15 C 4.925933 3.716167 3.271737 3.609198 10.993532 16 C 5.567462 4.213580 4.203588 4.023559 11.138040 17 C 6.151789 5.158401 5.132641 4.816365 11.375243 18 C 6.404299 5.818734 5.492184 5.078646 11.234463 19 C 5.611605 5.280378 4.688491 5.040931 11.465609 20 C 4.706008 4.194275 3.475004 4.543027 11.514171 21 C 5.781614 4.333144 3.758426 2.409430 9.954671 22 C 7.088227 5.394849 5.043146 1.300228 8.874959 23 C 9.193345 7.252289 7.176652 2.307780 7.766708 24 C 9.304813 7.565027 7.249218 1.377644 6.863800 25 C 10.633391 8.977555 8.575960 2.459426 5.388839 26 C 11.809306 10.034609 9.737897 3.740648 4.831591 27 C 13.045129 11.337282 10.973663 4.879266 3.508944 28 C 13.220988 11.686597 11.179085 5.072663 2.596050 29 C 12.191761 10.803102 10.192260 4.226010 3.509945 30 C 10.862984 9.428875 8.851609 2.840323 4.833521 31 C 14.583489 13.095670 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331530 14.509827 34 H 5.894298 4.218077 4.477548 4.119744 11.225400 35 H 7.448491 6.903207 6.570966 5.474417 10.937339 36 H 6.026705 4.879631 4.034413 2.564795 9.715328 37 H 10.052089 8.029081 8.068971 3.350892 7.730578 38 H 11.846399 9.943381 9.782233 4.094705 5.635358 39 H 13.955858 12.175946 11.877063 5.844901 3.487276 40 H 12.514665 11.283047 10.572288 4.860809 3.489032 41 H 10.086274 8.803286 8.125978 2.466305 5.652424 42 H 3.931495 3.305284 2.069411 4.941662 12.123980 43 H 4.147418 2.789979 2.085687 5.107586 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620615 1.516421 0.000000 15 C 4.651661 4.123910 2.679836 1.556810 0.000000 16 C 5.054769 5.058653 3.892842 2.587049 1.483644 17 C 5.768382 5.749560 4.984890 3.820854 2.456185 18 C 6.323603 5.872437 5.296601 4.363462 2.818346 19 C 5.754448 4.921002 4.476763 3.858978 2.417107 20 C 4.815789 3.857224 3.150640 2.663622 1.473781 21 C 5.482138 4.792817 2.596564 1.471410 1.575565 22 C 6.616660 6.176475 3.879161 2.616941 2.673206 23 C 8.507463 8.404660 6.080719 4.784810 4.870153 24 C 8.802692 8.378490 6.030822 4.829510 4.730003 25 C 10.203438 9.648869 7.307352 6.184193 5.974196 26 C 11.285934 10.868864 8.483716 7.328108 7.195653 27 C 12.579608 12.061605 9.687996 8.579699 8.374965 28 C 12.891498 12.166948 9.866475 8.845751 8.518963 29 C 11.965875 11.099469 8.883868 7.933785 7.525708 30 C 10.599857 9.794762 7.556442 6.563001 6.190469 31 C 14.291728 13.506366 11.228320 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874137 4.065698 4.433469 34 H 5.149544 5.491350 4.171491 2.767694 2.225735 35 H 7.391340 6.921450 6.321635 5.349449 3.795243 36 H 5.952340 4.887295 2.759249 2.183888 2.210241 37 H 9.278939 9.327619 7.024233 5.724510 5.841907 38 H 11.210045 10.980653 8.580025 7.379463 7.366667 39 H 13.431721 13.001125 10.602630 9.474133 9.315747 40 H 12.398647 11.382404 9.272074 8.418291 7.928009 41 H 9.924906 8.984282 6.846243 5.938463 5.481036 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897865 3.170901 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729876 4.052069 3.624839 2.650159 22 C 3.092658 4.135015 4.649197 4.579706 3.878133 23 C 4.718199 5.569404 6.307011 6.611238 6.137376 24 C 4.833698 5.573199 6.001686 6.182342 5.779598 25 C 6.094671 6.660949 6.900966 7.105816 6.849906 26 C 7.172751 7.728034 8.082142 8.395420 8.157429 27 C 8.381261 8.833841 9.055054 9.369129 9.222067 28 C 8.656474 9.010115 9.005407 9.230131 9.168019 29 C 7.798019 8.124695 7.972092 8.083565 8.035573 30 C 6.483515 6.908611 6.851677 6.937800 6.793230 31 C 10.024058 10.306620 10.218844 10.447923 10.453126 32 H 5.582339 6.220304 6.902689 6.486656 5.656849 33 H 5.540250 6.146024 6.023081 4.903317 3.887679 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385027 4.368149 3.693208 2.727978 37 H 5.536812 6.330115 7.157621 7.569118 7.140505 38 H 7.225945 7.856031 8.393638 8.769953 8.468455 39 H 9.246972 9.701341 9.994791 10.366127 10.219169 40 H 8.292936 8.531359 8.197546 8.227271 8.255067 41 H 5.928111 6.327299 6.119225 6.070566 5.927814 42 H 4.310609 5.248960 5.263815 4.244437 2.945131 43 H 4.673816 5.869446 6.282771 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488541 5.517928 4.953509 3.764531 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230997 32 H 6.309963 7.333523 9.053363 9.471161 10.902315 33 H 5.002882 6.454099 8.788199 8.598622 9.772772 34 H 2.964924 3.067703 4.270523 4.687964 6.036505 35 H 4.858425 5.260351 6.671365 6.278316 6.992186 36 H 1.085505 2.130841 4.485783 3.910162 4.942610 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292699 4.840149 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951294 6.156309 5.896649 4.634809 3.406415 41 H 4.470469 3.733070 4.038154 2.675449 2.146507 42 H 2.751656 4.143999 6.479121 6.199312 7.343154 43 H 3.081659 4.108573 6.086776 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050498 12.173459 12.159538 11.018950 9.769885 34 H 6.968419 8.247945 8.695386 7.980246 6.649363 35 H 8.122274 8.979050 8.848411 7.833059 6.838995 36 H 6.261111 7.325510 7.309319 6.224363 4.934112 37 H 2.912923 4.246635 5.282461 5.310197 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601362 9.716033 9.741267 8.657738 7.390713 43 H 8.486328 9.700907 9.954382 9.052020 7.739487 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092848 5.545544 6.112547 0.000000 35 H 9.976218 7.940909 7.014261 4.185935 0.000000 36 H 8.628587 6.877396 4.862721 3.975742 5.102260 37 H 6.624865 9.745706 9.765946 4.961057 7.463616 38 H 4.587227 11.773289 11.260074 6.861077 8.498194 39 H 2.673160 14.057186 13.151611 9.032932 9.902250 40 H 2.673733 13.235330 11.204429 8.595513 7.992933 41 H 4.601418 10.754048 8.888963 6.245434 6.144748 42 H 11.049359 5.193823 2.567973 4.796048 6.230221 43 H 11.315228 4.804200 3.524015 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610007 2.252489 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547607 6.332078 4.958371 4.300149 0.000000 41 H 4.131966 4.784574 4.295095 4.957958 2.484111 42 H 2.488558 7.486895 8.828670 10.682514 8.926452 43 H 3.233015 6.967308 8.513343 10.567582 9.494047 41 42 43 41 H 0.000000 42 H 6.576273 0.000000 43 H 7.116828 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968164352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000044 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2483 2400. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2347 1525. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000537 -0.000000214 -0.000000720 2 9 -0.000000371 0.000000179 0.000000396 3 9 -0.000000764 0.000001320 0.000000616 4 8 0.000000175 0.000000711 -0.000000652 5 1 0.000000316 0.000001325 -0.000000846 6 7 -0.000000822 0.000002763 -0.000000258 7 7 0.000000346 0.000001740 -0.000000715 8 7 -0.000000632 0.000002228 -0.000000430 9 7 0.000000155 -0.000000498 -0.000000045 10 7 0.000000335 -0.000003434 0.000000829 11 6 -0.000000264 0.000002602 -0.000000797 12 6 -0.000000087 0.000002203 -0.000000259 13 6 -0.000000126 0.000001437 -0.000000420 14 6 0.000000227 0.000001114 -0.000000521 15 6 -0.000000358 0.000000593 0.000000215 16 6 -0.000000141 0.000000413 0.000000135 17 6 -0.000000576 0.000000551 0.000000441 18 6 -0.000000967 0.000000254 0.000000877 19 6 -0.000000680 0.000000634 0.000000912 20 6 -0.000000635 0.000001194 0.000000371 21 6 -0.000000255 0.000000407 0.000000034 22 6 0.000000325 -0.000000118 -0.000000191 23 6 0.000000676 -0.000001021 -0.000000494 24 6 0.000000456 -0.000001055 -0.000000256 25 6 0.000000397 -0.000001555 0.000000026 26 6 0.000000649 -0.000002052 -0.000000050 27 6 0.000000699 -0.000002559 -0.000000004 28 6 0.000000386 -0.000002512 0.000000413 29 6 0.000000101 -0.000002047 0.000000608 30 6 0.000000120 -0.000001391 0.000000526 31 6 0.000000404 -0.000003051 0.000000552 32 1 -0.000000102 0.000002692 -0.000000796 33 1 -0.000000759 0.000002423 0.000000035 34 1 0.000000083 0.000000397 -0.000000214 35 1 -0.000000950 0.000000146 0.000001222 36 1 -0.000000206 0.000000468 0.000000056 37 1 0.000000939 -0.000001238 -0.000000776 38 1 0.000000968 -0.000002000 -0.000000479 39 1 0.000000938 -0.000002885 -0.000000151 40 1 -0.000000162 -0.000002058 0.000000940 41 1 -0.000000148 -0.000001179 0.000000634 42 1 -0.000000319 0.000001551 -0.000000110 43 1 0.000000091 0.000001521 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000064 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= -1.82D-11 DEPred=-2.98D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.85804197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45708 -0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 0.00000 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2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.19848 D60 -2.55351 0.00000 0.00000 -0.00000 -0.00000 -2.55351 D61 2.32444 0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D64 -0.20715 0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02027 -0.00000 0.00000 -0.00000 -0.00000 -0.02027 D66 2.91968 0.00000 0.00000 -0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 0.00000 -0.00000 -0.00000 -2.82713 D68 0.52388 0.00000 0.00000 -0.00000 -0.00000 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 -0.00000 -0.00000 -0.27672 D72 2.63960 -0.00000 0.00000 -0.00000 -0.00000 2.63959 D73 2.73174 0.00000 0.00000 0.00001 0.00001 2.73175 D74 -0.25466 0.00000 0.00000 0.00001 0.00001 -0.25465 D75 -0.13188 -0.00000 0.00000 -0.00000 -0.00000 -0.13189 D76 2.99684 0.00000 0.00000 -0.00000 -0.00000 2.99684 D77 1.18585 0.00000 0.00000 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D96 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000022 0.000004 NO Predicted change in Energy=-1.488763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602470 5.320583 7.275784 2 9 0 -1.119139 7.952075 3.828789 3 9 0 3.884888 9.618818 3.853096 4 8 0 3.103377 5.632185 4.900492 5 1 0 3.261698 5.388478 3.966742 6 7 0 5.284376 7.423981 0.958193 7 7 0 4.383084 6.024200 2.473708 8 7 0 4.961324 7.076802 3.091394 9 7 0 2.044158 7.546155 8.476812 10 7 0 -0.357443 9.391263 15.466280 11 6 0 4.599609 6.279313 1.195775 12 6 0 5.489936 7.900222 2.173460 13 6 0 4.931848 7.178718 4.542063 14 6 0 3.527090 6.935588 5.058858 15 6 0 2.413304 8.014043 4.917161 16 6 0 1.054583 7.524865 4.576896 17 6 0 0.110766 8.382473 4.145525 18 6 0 0.345767 9.813725 4.261794 19 6 0 1.634917 10.188176 4.203250 20 6 0 2.660093 9.353694 4.354614 21 6 0 3.056717 7.588217 6.290878 22 6 0 2.273418 6.928334 7.355951 23 6 0 0.972415 5.537706 8.855432 24 6 0 1.307089 6.770669 9.344715 25 6 0 0.949167 7.317499 10.667129 26 6 0 0.335805 6.520304 11.642502 27 6 0 -0.003939 7.049125 12.877435 28 6 0 0.273116 8.393229 13.154181 29 6 0 0.890682 9.198552 12.191413 30 6 0 1.224814 8.659441 10.958085 31 6 0 -0.076172 8.946294 14.435024 32 1 0 4.250937 5.616876 0.416929 33 1 0 5.997886 8.817131 2.434971 34 1 0 0.823169 6.473149 4.691297 35 1 0 -0.477144 10.450467 4.580986 36 1 0 3.682839 8.380597 6.688905 37 1 0 0.394873 4.755529 9.325776 38 1 0 0.127542 5.474612 11.443607 39 1 0 -0.477742 6.429072 13.629966 40 1 0 1.103518 10.238314 12.413177 41 1 0 1.702919 9.273241 10.204069 42 1 0 5.311366 8.158836 4.820306 43 1 0 5.575019 6.403450 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119930 0.000000 3 F 5.949710 5.274364 0.000000 4 O 2.826983 4.935593 4.195359 0.000000 5 H 3.702352 5.077676 4.277506 0.977930 0.000000 6 N 7.608723 7.037344 3.893115 4.848609 4.157627 7 N 5.593463 5.985600 3.882293 2.771391 1.972511 8 N 5.645823 6.187235 2.863695 2.968453 2.550568 9 N 2.567242 5.636962 5.391008 4.192290 5.145747 10 N 9.353925 11.750856 12.365888 11.736431 12.702749 11 C 6.846058 6.514213 4.327179 4.047519 3.203412 12 C 6.913800 6.813419 2.889797 4.275085 3.806542 13 C 4.691551 6.141766 2.743153 2.421475 2.515025 14 C 3.350696 4.912612 2.963377 1.379664 1.912250 15 C 3.670869 3.696830 2.423447 2.479864 2.918331 16 C 3.527469 2.338213 3.594322 2.807936 3.131740 17 C 4.625892 1.340982 3.982218 4.133979 4.350212 18 C 5.554437 2.408149 3.567969 5.049517 5.307779 19 C 5.756300 3.567239 2.347157 4.837311 5.073407 20 C 5.090951 4.064926 1.349790 3.787362 4.029306 21 C 2.868282 4.861280 3.279022 2.400294 3.206630 22 C 1.743978 4.999836 4.701652 2.897950 3.851570 23 C 1.714468 5.955746 7.082467 4.493493 5.400220 24 C 2.543713 6.140663 6.701855 4.926856 5.886726 25 C 3.989449 7.172410 7.768241 6.382398 7.346027 26 C 4.702340 8.075948 9.103385 7.341861 8.292116 27 C 6.078397 9.161713 10.157017 8.677255 9.634448 28 C 6.764901 9.439064 10.052718 9.151892 10.117766 29 C 6.301483 8.690602 8.869578 8.412640 9.369290 30 C 4.984972 7.537994 7.647043 7.027640 7.982918 31 C 8.198679 10.703666 11.318987 10.583013 11.549215 32 H 7.358401 6.777291 5.287417 4.628117 3.692144 33 H 7.414783 7.303636 2.668060 4.959925 4.646365 34 H 2.935182 2.589151 4.468997 2.439329 2.765486 35 H 6.156496 2.686992 4.499865 6.011494 6.322972 36 H 3.746472 5.605613 3.100940 3.329860 4.066978 37 H 2.445413 6.536589 8.110611 5.261907 6.110529 38 H 4.423786 8.104164 9.429100 7.189769 8.107642 39 H 6.777290 9.939516 11.171132 9.469063 10.413652 40 H 7.129224 9.157445 9.021905 9.036387 9.976017 41 H 4.920208 7.096033 6.724229 6.583806 7.511686 42 H 5.276454 6.509782 2.258735 3.356428 3.550295 43 H 4.720335 6.964685 3.799632 2.590052 2.717222 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188014 6.619984 6.142709 0.000000 10 N 15.690280 14.234347 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819764 15.424133 12 C 1.321338 2.198802 1.341661 7.192426 14.598428 13 C 3.609509 2.431491 1.454543 4.894488 12.337360 14 C 4.487988 2.871647 2.438828 3.775485 11.376922 15 C 4.925916 3.716177 3.271735 3.609197 10.993529 16 C 5.567435 4.213587 4.203581 4.023563 11.138040 17 C 6.151750 5.158404 5.132629 4.816377 11.375253 18 C 6.404258 5.818736 5.492171 5.078660 11.234478 19 C 5.611571 5.280383 4.688481 5.040941 11.465618 20 C 4.705988 4.194286 3.474999 4.543027 11.514168 21 C 5.781606 4.333150 3.758426 2.409430 9.954670 22 C 7.088218 5.394854 5.043146 1.300228 8.874958 23 C 9.193336 7.252293 7.176652 2.307781 7.766706 24 C 9.304803 7.565031 7.249218 1.377644 6.863799 25 C 10.633382 8.977559 8.575960 2.459426 5.388838 26 C 11.809295 10.034609 9.737893 3.740647 4.831591 27 C 13.045119 11.337283 10.973659 4.879265 3.508944 28 C 13.220979 11.686601 11.179085 5.072662 2.596050 29 C 12.191754 10.803109 10.192265 4.226012 3.509944 30 C 10.862976 9.428883 8.851614 2.840325 4.833520 31 C 14.583480 13.095674 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129343 7.331520 14.509819 34 H 5.894278 4.218086 4.477544 4.119743 11.225395 35 H 7.448447 6.903209 6.570954 5.474436 10.937361 36 H 6.026699 4.879636 4.034413 2.564796 9.715329 37 H 10.052081 8.029085 8.068971 3.350892 7.730575 38 H 11.846386 9.943378 9.782224 4.094701 5.635358 39 H 13.955847 12.175945 11.877056 5.844899 3.487276 40 H 12.514659 11.283056 10.572296 4.860811 3.489031 41 H 10.086268 8.803297 8.125988 2.466310 5.652423 42 H 3.931496 3.305285 2.069412 4.941666 12.123985 43 H 4.147424 2.789970 2.085687 5.107590 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062561 3.620608 1.516422 0.000000 15 C 4.651658 4.123895 2.679837 1.556811 0.000000 16 C 5.054758 5.058631 3.892841 2.587049 1.483643 17 C 5.768363 5.749528 4.984887 3.820853 2.456185 18 C 6.323583 5.872402 5.296598 4.363461 2.818346 19 C 5.754434 4.920971 4.476761 3.858978 2.417108 20 C 4.815786 3.857203 3.150639 2.663621 1.473780 21 C 5.482136 4.792810 2.596567 1.471410 1.575565 22 C 6.616657 6.176469 3.879163 2.616941 2.673206 23 C 8.507459 8.404655 6.080722 4.784810 4.870152 24 C 8.802689 8.378483 6.030824 4.829510 4.730002 25 C 10.203435 9.648863 7.307355 6.184193 5.974195 26 C 11.285930 10.868854 8.483711 7.328106 7.195657 27 C 12.579604 12.061596 9.687993 8.579697 8.374968 28 C 12.891495 12.166943 9.866478 8.845751 8.518961 29 C 11.965873 11.099467 8.883878 7.933787 7.525701 30 C 10.599856 9.794760 7.556453 6.563004 6.190462 31 C 14.291725 13.506360 11.228324 10.243970 9.882120 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874139 4.065688 4.433446 34 H 5.149538 5.491334 4.171491 2.767695 2.225735 35 H 7.391319 6.921414 6.321634 5.349451 3.795243 36 H 5.952339 4.887290 2.759251 2.183887 2.210240 37 H 9.278935 9.327614 7.024236 5.724512 5.841906 38 H 11.210039 10.980640 8.580013 7.379457 7.366675 39 H 13.431716 13.001114 10.602622 9.474129 9.315753 40 H 12.398646 11.382404 9.272090 8.418295 7.927999 41 H 9.924906 8.984283 6.846263 5.938469 5.481024 42 H 4.144446 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170909 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052076 3.624844 2.650158 22 C 3.092661 4.135024 4.649208 4.579714 3.878133 23 C 4.718201 5.569414 6.307023 6.611246 6.137376 24 C 4.833701 5.573211 6.001701 6.182352 5.779597 25 C 6.094674 6.660962 6.900982 7.105826 6.849905 26 C 7.172766 7.728065 8.082177 8.395442 8.157434 27 C 8.381273 8.833869 9.055086 9.369150 9.222071 28 C 8.656475 9.010126 9.005423 9.230141 9.168017 29 C 7.798009 8.124689 7.972091 8.083562 8.035565 30 C 6.483503 6.908603 6.851673 6.937796 6.793221 31 C 10.024059 10.306631 10.218859 10.447932 10.453123 32 H 5.582332 6.220287 6.902672 6.486646 5.656850 33 H 5.540220 6.145982 6.023033 4.903272 3.887646 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368155 3.693211 2.727974 37 H 5.536813 6.330122 7.157630 7.569124 7.140504 38 H 7.225971 7.856076 8.393685 8.769984 8.468465 39 H 9.246991 9.701378 9.994833 10.366154 10.219177 40 H 8.292918 8.531340 8.197531 8.227259 8.255054 41 H 5.928088 6.327272 6.119201 6.070548 5.927797 42 H 4.310611 5.248960 5.263817 4.244439 2.945132 43 H 4.673815 5.869444 6.282769 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613239 2.216716 1.368065 0.000000 25 C 4.864836 3.587337 2.539773 1.475097 0.000000 26 C 6.097843 4.721796 3.023000 2.507171 1.401102 27 C 7.282923 5.973921 4.406150 3.778419 2.421960 28 C 7.449927 6.306076 5.207904 4.267767 2.792789 29 C 6.488543 5.517929 4.953507 3.764531 2.421822 30 C 5.127008 4.131788 3.772278 2.485396 1.400516 31 C 8.830995 7.726966 6.621922 5.705962 4.230996 32 H 6.309962 7.333521 9.053359 9.471158 10.902312 33 H 5.002871 6.454089 8.788191 8.598612 9.772762 34 H 2.964923 3.067702 4.270521 4.687963 6.036503 35 H 4.858434 5.260366 6.671382 6.278337 6.992209 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292694 4.840146 2.723314 2.734308 2.161993 39 H 8.227893 6.868872 5.068891 4.654642 3.406431 40 H 6.951298 6.156311 5.896646 4.634809 3.406415 41 H 4.470474 3.733073 4.038152 2.675450 2.146507 42 H 2.751660 4.144003 6.479125 6.199315 7.343158 43 H 3.081662 4.108576 6.086779 6.124492 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408201 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244604 13.629702 12.757671 11.381151 33 H 11.050485 12.173447 12.159529 11.018946 9.769880 34 H 6.968429 8.247952 8.695382 7.980232 6.649348 35 H 8.122320 8.979093 8.848434 7.833060 6.838993 36 H 6.261106 7.325507 7.309320 6.224369 4.934120 37 H 2.912926 4.246636 5.282459 5.310193 4.312049 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874557 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601358 9.716031 9.741272 8.657752 7.390727 43 H 8.486320 9.700902 9.954389 9.052038 7.739506 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450358 4.167248 0.000000 34 H 10.092843 5.545540 6.112524 0.000000 35 H 9.976240 7.940890 7.014213 4.185934 0.000000 36 H 8.628588 6.877396 4.862711 3.975740 5.102269 37 H 6.624863 9.745702 9.765939 4.961054 7.463629 38 H 4.587227 11.773285 11.260057 6.861097 8.498255 39 H 2.673161 14.057183 13.151596 9.032946 9.902305 40 H 2.673733 13.235328 11.204427 8.595492 7.992916 41 H 4.601417 10.754046 8.888962 6.245408 6.144721 42 H 11.049364 5.193824 2.567973 4.796050 6.230225 43 H 11.315235 4.804196 3.524028 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.609997 2.252499 0.000000 39 H 8.324494 4.699814 2.461204 0.000000 40 H 6.547617 6.332073 4.958371 4.300149 0.000000 41 H 4.131981 4.784569 4.295095 4.957958 2.484111 42 H 2.488562 7.486900 8.828657 10.682507 8.926472 43 H 3.233021 6.967313 8.513324 10.567570 9.494074 41 42 43 41 H 0.000000 42 H 6.576297 0.000000 43 H 7.116859 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971193949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000027 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2154 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1851 686. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000708 -0.000000270 -0.000000621 2 9 -0.000000474 0.000000170 0.000000436 3 9 -0.000000831 0.000001568 0.000000374 4 8 0.000000417 0.000001104 -0.000000809 5 1 0.000000240 0.000001166 -0.000000768 6 7 -0.000000070 0.000002675 -0.000000439 7 7 -0.000000502 0.000002436 -0.000000724 8 7 0.000000232 0.000001729 -0.000000516 9 7 0.000000199 -0.000000592 -0.000000046 10 7 0.000000369 -0.000003454 0.000000789 11 6 -0.000000151 0.000002274 -0.000000545 12 6 -0.000001008 0.000002560 -0.000000081 13 6 -0.000000082 0.000001479 -0.000000333 14 6 -0.000000254 0.000000732 -0.000000198 15 6 -0.000000266 0.000000823 0.000000074 16 6 -0.000000135 0.000000541 0.000000036 17 6 -0.000000266 0.000000205 0.000000491 18 6 -0.000000787 0.000000525 0.000000915 19 6 -0.000000997 0.000000948 0.000000835 20 6 -0.000000782 0.000000632 0.000000754 21 6 0.000000092 0.000000470 -0.000000264 22 6 0.000000122 -0.000000053 -0.000000288 23 6 0.000000674 -0.000000927 -0.000000606 24 6 0.000000382 -0.000000980 -0.000000091 25 6 0.000000423 -0.000001534 0.000000054 26 6 0.000000740 -0.000001966 -0.000000326 27 6 0.000000615 -0.000002645 -0.000000013 28 6 0.000000414 -0.000002575 0.000000349 29 6 0.000000202 -0.000001950 0.000000545 30 6 0.000000137 -0.000001717 0.000000358 31 6 0.000000239 -0.000002885 0.000001013 32 1 -0.000000117 0.000002615 -0.000000891 33 1 -0.000000697 0.000002401 0.000000040 34 1 0.000000071 0.000000460 -0.000000281 35 1 -0.000000928 0.000000063 0.000001179 36 1 -0.000000252 0.000000406 0.000000169 37 1 0.000000952 -0.000001236 -0.000000738 38 1 0.000000914 -0.000001970 -0.000000518 39 1 0.000000856 -0.000002836 -0.000000099 40 1 -0.000000113 -0.000002064 0.000001031 41 1 -0.000000064 -0.000001215 0.000000603 42 1 -0.000000361 0.000001381 -0.000000113 43 1 0.000000139 0.000001507 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000103 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= 1.23D-11 DEPred=-1.49D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.01366957D-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: 0.25709 0.74291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 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0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000017 0.000004 NO Predicted change in Energy=-4.359530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602480 5.320580 7.275786 2 9 0 -1.119149 7.952061 3.828805 3 9 0 3.884870 9.618818 3.853076 4 8 0 3.103382 5.632186 4.900492 5 1 0 3.261701 5.388479 3.966741 6 7 0 5.284394 7.423977 0.958193 7 7 0 4.383080 6.024209 2.473706 8 7 0 4.961325 7.076807 3.091393 9 7 0 2.044158 7.546157 8.476810 10 7 0 -0.357442 9.391265 15.466278 11 6 0 4.599616 6.279316 1.195774 12 6 0 5.489949 7.900221 2.173460 13 6 0 4.931846 7.178727 4.542062 14 6 0 3.527089 6.935591 5.058856 15 6 0 2.413300 8.014040 4.917158 16 6 0 1.054579 7.524858 4.576899 17 6 0 0.110757 8.382463 4.145534 18 6 0 0.345753 9.813716 4.261804 19 6 0 1.634901 10.188171 4.203253 20 6 0 2.660081 9.353691 4.354608 21 6 0 3.056715 7.588220 6.290875 22 6 0 2.273420 6.928335 7.355950 23 6 0 0.972424 5.537704 8.855434 24 6 0 1.307092 6.770670 9.344714 25 6 0 0.949168 7.317500 10.667128 26 6 0 0.335779 6.520313 11.642491 27 6 0 -0.003965 7.049135 12.877424 28 6 0 0.273117 8.393230 13.154180 29 6 0 0.890710 9.198545 12.191421 30 6 0 1.224841 8.659434 10.958094 31 6 0 -0.076171 8.946297 14.435023 32 1 0 4.250944 5.616879 0.416928 33 1 0 5.997905 8.817127 2.434971 34 1 0 0.823170 6.473141 4.691298 35 1 0 -0.477158 10.450455 4.581003 36 1 0 3.682835 8.380602 6.688902 37 1 0 0.394887 4.755524 9.325780 38 1 0 0.127493 5.474628 11.443587 39 1 0 -0.477789 6.429088 13.629946 40 1 0 1.103566 10.238301 12.413193 41 1 0 1.702966 9.273228 10.204085 42 1 0 5.311358 8.158848 4.820303 43 1 0 5.575022 6.403464 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119925 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826983 4.935596 4.195359 0.000000 5 H 3.702351 5.077679 4.277502 0.977930 0.000000 6 N 7.608729 7.037375 3.893115 4.848613 4.157632 7 N 5.593461 5.985602 3.882279 2.771389 1.972510 8 N 5.645823 6.187246 2.863693 2.968454 2.550570 9 N 2.567242 5.636951 5.391017 4.192290 5.145746 10 N 9.353926 11.750842 12.365899 11.736432 12.702750 11 C 6.846060 6.514230 4.327169 4.047521 3.203414 12 C 6.913805 6.813445 2.889804 4.275089 3.806546 13 C 4.691550 6.141769 2.743156 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527468 2.338213 3.594319 2.807938 3.131739 17 C 4.625888 1.340982 3.982215 4.133981 4.350213 18 C 5.554432 2.408150 3.567968 5.049519 5.307781 19 C 5.756296 3.567239 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279029 2.400295 3.206630 22 C 1.743978 4.999829 4.701659 2.897950 3.851570 23 C 1.714468 5.955736 7.082472 4.493493 5.400220 24 C 2.543713 6.140650 6.701864 4.926857 5.886726 25 C 3.989449 7.172396 7.768250 6.382399 7.346027 26 C 4.702340 8.075915 9.103393 7.341863 8.292117 27 C 6.078397 9.161682 10.157025 8.677257 9.634449 28 C 6.764902 9.439050 10.052729 9.151893 10.117766 29 C 6.301484 8.690605 8.869590 8.412639 9.369288 30 C 4.984972 7.537999 7.647055 7.027638 7.982917 31 C 8.198680 10.703652 11.318998 10.583013 11.549215 32 H 7.358403 6.777306 5.287404 4.628118 3.692146 33 H 7.414789 7.303668 2.668080 4.959930 4.646370 34 H 2.935182 2.589151 4.468994 2.439330 2.765484 35 H 6.156490 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605610 3.100953 3.329860 4.066978 37 H 2.445413 6.536581 8.110616 5.261906 6.110528 38 H 4.423786 8.104116 9.429106 7.189773 8.107645 39 H 6.777290 9.939475 11.171139 9.469066 10.413653 40 H 7.129225 9.157460 9.021919 9.036385 9.976015 41 H 4.920209 7.096056 6.724244 6.583803 7.511683 42 H 5.276452 6.509782 2.258741 3.356428 3.550296 43 H 4.720333 6.964689 3.799636 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142709 0.000000 10 N 15.690286 14.234344 13.666887 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192431 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337358 14 C 4.487993 2.871644 2.438829 3.775485 11.376922 15 C 4.925928 3.716171 3.271736 3.609197 10.993530 16 C 5.567454 4.213583 4.203586 4.023559 11.138037 17 C 6.151777 5.158403 5.132637 4.816368 11.375243 18 C 6.404286 5.818735 5.492180 5.078650 11.234465 19 C 5.611593 5.280379 4.688487 5.040934 11.465611 20 C 4.706001 4.194278 3.475001 4.543027 11.514169 21 C 5.781611 4.333146 3.758426 2.409430 9.954671 22 C 7.088224 5.394851 5.043146 1.300228 8.874959 23 C 9.193342 7.252290 7.176652 2.307781 7.766707 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633388 8.977556 8.575960 2.459426 5.388838 26 C 11.809303 10.034609 9.737897 3.740648 4.831591 27 C 13.045126 11.337283 10.973662 4.879266 3.508944 28 C 13.220985 11.686599 11.179085 5.072663 2.596050 29 C 12.191759 10.803104 10.192262 4.226011 3.509945 30 C 10.862981 9.428878 8.851611 2.840323 4.833521 31 C 14.583486 13.095672 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226384 2.129342 7.331528 14.509826 34 H 5.894293 4.218082 4.477548 4.119742 11.225395 35 H 7.448477 6.903208 6.570962 5.474422 10.937342 36 H 6.026703 4.879632 4.034413 2.564796 9.715329 37 H 10.052086 8.029082 8.068971 3.350892 7.730577 38 H 11.846395 9.943381 9.782231 4.094704 5.635358 39 H 13.955855 12.175946 11.877062 5.844901 3.487276 40 H 12.514663 11.283049 10.572290 4.860809 3.489032 41 H 10.086272 8.803289 8.125980 2.466306 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123983 43 H 4.147420 2.789976 2.085687 5.107587 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651660 4.123906 2.679836 1.556810 0.000000 16 C 5.054766 5.058648 3.892842 2.587049 1.483643 17 C 5.768376 5.749552 4.984889 3.820854 2.456185 18 C 6.323596 5.872427 5.296600 4.363461 2.818346 19 C 5.754442 4.920992 4.476761 3.858977 2.417107 20 C 4.815787 3.857218 3.150639 2.663621 1.473781 21 C 5.482137 4.792816 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879162 2.616941 2.673206 23 C 8.507461 8.404659 6.080720 4.784810 4.870152 24 C 8.802691 8.378488 6.030823 4.829510 4.730002 25 C 10.203437 9.648868 7.307354 6.184193 5.974195 26 C 11.285932 10.868862 8.483716 7.328108 7.195652 27 C 12.579607 12.061604 9.687997 8.579699 8.374965 28 C 12.891497 12.166947 9.866476 8.845752 8.518961 29 C 11.965874 11.099469 8.883871 7.933785 7.525705 30 C 10.599857 9.794762 7.556445 6.563002 6.190467 31 C 14.291727 13.506365 11.228322 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149543 5.491347 4.171492 2.767695 2.225735 35 H 7.391333 6.921439 6.321634 5.349449 3.795243 36 H 5.952339 4.887294 2.759249 2.183887 2.210241 37 H 9.278937 9.327618 7.024235 5.724511 5.841906 38 H 11.210043 10.980651 8.580024 7.379462 7.366668 39 H 13.431720 13.001123 10.602630 9.474132 9.315747 40 H 12.398646 11.382404 9.272079 8.418292 7.928006 41 H 9.924906 8.984282 6.846248 5.938464 5.481033 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170903 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650158 22 C 3.092659 4.135018 4.649200 4.579709 3.878133 23 C 4.718198 5.569406 6.307014 6.611241 6.137376 24 C 4.833697 5.573201 6.001690 6.182346 5.779597 25 C 6.094670 6.660951 6.900970 7.105819 6.849906 26 C 7.172753 7.728040 8.082150 8.395425 8.157430 27 C 8.381262 8.833845 9.055060 9.369134 9.222067 28 C 8.656472 9.010115 9.005410 9.230133 9.168018 29 C 7.798015 8.124692 7.972092 8.083565 8.035571 30 C 6.483511 6.908609 6.851677 6.937800 6.793228 31 C 10.024056 10.306621 10.218846 10.447925 10.453125 32 H 5.582337 6.220298 6.902683 6.486651 5.656848 33 H 5.540242 6.146013 6.023067 4.903304 3.887669 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385028 4.368151 3.693209 2.727977 37 H 5.536811 6.330116 7.157624 7.569119 7.140504 38 H 7.225949 7.856040 8.393648 8.769960 8.468457 39 H 9.246974 9.701347 9.994800 10.366133 10.219170 40 H 8.292930 8.531354 8.197543 8.227269 8.255064 41 H 5.928105 6.327293 6.119221 6.070564 5.927810 42 H 4.310610 5.248960 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953509 3.764531 2.421822 30 C 5.127007 4.131787 3.772280 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309962 7.333522 9.053361 9.471160 10.902313 33 H 5.002880 6.454096 8.788197 8.598620 9.772770 34 H 2.964923 3.067701 4.270520 4.687962 6.036502 35 H 4.858427 5.260356 6.671369 6.278321 6.992191 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292698 4.840149 2.723311 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951295 6.156310 5.896649 4.634809 3.406415 41 H 4.470470 3.733071 4.038154 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199313 7.343156 43 H 3.081660 4.108574 6.086777 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757672 11.381152 33 H 11.050495 12.173457 12.159536 11.018950 9.769884 34 H 6.968418 8.247943 8.695382 7.980241 6.649357 35 H 8.122284 8.979059 8.848415 7.833059 6.838995 36 H 6.261110 7.325510 7.309320 6.224365 4.934114 37 H 2.912924 4.246635 5.282460 5.310196 4.312052 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601363 9.716034 9.741269 8.657742 7.390717 43 H 8.486328 9.700908 9.954385 9.052025 7.739492 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092843 5.545544 6.112541 0.000000 35 H 9.976221 7.940902 7.014247 4.185935 0.000000 36 H 8.628587 6.877396 4.862719 3.975741 5.102262 37 H 6.624865 9.745704 9.765945 4.961054 7.463619 38 H 4.587227 11.773287 11.260071 6.861078 8.498207 39 H 2.673160 14.057185 13.151609 9.032932 9.902261 40 H 2.673733 13.235328 11.204428 8.595506 7.992929 41 H 4.601418 10.754047 8.888963 6.245426 6.144743 42 H 11.049361 5.193823 2.567973 4.796049 6.230221 43 H 11.315231 4.804199 3.524018 4.760387 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610005 2.252491 0.000000 39 H 8.324500 4.699811 2.461204 0.000000 40 H 6.547609 6.332077 4.958371 4.300149 0.000000 41 H 4.131970 4.784573 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828669 10.682514 8.926457 43 H 3.233016 6.967310 8.513341 10.567581 9.494054 41 42 43 41 H 0.000000 42 H 6.576279 0.000000 43 H 7.116836 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969717705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000023 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000629 -0.000000265 -0.000000684 2 9 -0.000000365 0.000000195 0.000000431 3 9 -0.000000910 0.000001422 0.000000548 4 8 0.000000244 0.000000863 -0.000000674 5 1 0.000000297 0.000001222 -0.000000880 6 7 -0.000000495 0.000002656 -0.000000337 7 7 -0.000000114 0.000002073 -0.000000721 8 7 -0.000000120 0.000001854 -0.000000388 9 7 0.000000178 -0.000000564 0.000000020 10 7 0.000000343 -0.000003430 0.000000835 11 6 -0.000000122 0.000002523 -0.000000682 12 6 -0.000000670 0.000002471 -0.000000257 13 6 -0.000000024 0.000001456 -0.000000399 14 6 0.000000025 0.000000980 -0.000000368 15 6 -0.000000322 0.000000746 0.000000132 16 6 -0.000000170 0.000000464 0.000000087 17 6 -0.000000510 0.000000355 0.000000423 18 6 -0.000000799 0.000000400 0.000000876 19 6 -0.000000811 0.000000681 0.000000907 20 6 -0.000000618 0.000001076 0.000000468 21 6 -0.000000061 0.000000453 -0.000000035 22 6 0.000000170 -0.000000102 -0.000000249 23 6 0.000000667 -0.000000921 -0.000000535 24 6 0.000000429 -0.000001017 -0.000000197 25 6 0.000000426 -0.000001548 0.000000011 26 6 0.000000716 -0.000002011 -0.000000162 27 6 0.000000703 -0.000002533 0.000000022 28 6 0.000000383 -0.000002518 0.000000435 29 6 0.000000081 -0.000002041 0.000000614 30 6 0.000000103 -0.000001539 0.000000445 31 6 0.000000359 -0.000003029 0.000000649 32 1 -0.000000108 0.000002650 -0.000000833 33 1 -0.000000726 0.000002441 0.000000044 34 1 0.000000068 0.000000377 -0.000000240 35 1 -0.000000971 0.000000128 0.000001202 36 1 -0.000000214 0.000000446 0.000000112 37 1 0.000000945 -0.000001240 -0.000000763 38 1 0.000000969 -0.000001999 -0.000000496 39 1 0.000000933 -0.000002867 -0.000000126 40 1 -0.000000166 -0.000002064 0.000000965 41 1 -0.000000132 -0.000001194 0.000000599 42 1 -0.000000345 0.000001453 -0.000000108 43 1 0.000000105 0.000001499 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 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= -1.59D-11 DEPred=-4.36D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.24082744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80602 0.19398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45708 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0.00000 0.00732 D92 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13498 -0.00000 -0.00000 -0.00000 -0.00000 3.13498 D94 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12852 0.00000 -0.00000 -0.00000 -0.00000 3.12852 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 -0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.521703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602476 5.320582 7.275786 2 9 0 -1.119147 7.952064 3.828797 3 9 0 3.884872 9.618819 3.853079 4 8 0 3.103379 5.632186 4.900491 5 1 0 3.261698 5.388480 3.966741 6 7 0 5.284396 7.423976 0.958194 7 7 0 4.383080 6.024208 2.473707 8 7 0 4.961325 7.076806 3.091394 9 7 0 2.044156 7.546158 8.476810 10 7 0 -0.357439 9.391263 15.466281 11 6 0 4.599617 6.279314 1.195775 12 6 0 5.489948 7.900220 2.173461 13 6 0 4.931846 7.178725 4.542063 14 6 0 3.527087 6.935591 5.058856 15 6 0 2.413299 8.014042 4.917158 16 6 0 1.054579 7.524860 4.576896 17 6 0 0.110758 8.382466 4.145529 18 6 0 0.345754 9.813718 4.261798 19 6 0 1.634903 10.188173 4.203250 20 6 0 2.660083 9.353693 4.354608 21 6 0 3.056713 7.588221 6.290875 22 6 0 2.273417 6.928336 7.355949 23 6 0 0.972422 5.537705 8.855434 24 6 0 1.307091 6.770670 9.344714 25 6 0 0.949168 7.317500 10.667129 26 6 0 0.335786 6.520311 11.642494 27 6 0 -0.003957 7.049132 12.877428 28 6 0 0.273119 8.393229 13.154182 29 6 0 0.890704 9.198546 12.191421 30 6 0 1.224835 8.659436 10.958093 31 6 0 -0.076169 8.946295 14.435025 32 1 0 4.250946 5.616877 0.416929 33 1 0 5.997904 8.817126 2.434973 34 1 0 0.823169 6.473143 4.691296 35 1 0 -0.477157 10.450458 4.580995 36 1 0 3.682834 8.380602 6.688903 37 1 0 0.394884 4.755525 9.325780 38 1 0 0.127506 5.474624 11.443592 39 1 0 -0.477775 6.429082 13.629952 40 1 0 1.103555 10.238304 12.413191 41 1 0 1.702954 9.273231 10.204082 42 1 0 5.311359 8.158845 4.820305 43 1 0 5.575019 6.403460 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119929 0.000000 3 F 5.949714 5.274360 0.000000 4 O 2.826982 4.935594 4.195360 0.000000 5 H 3.702351 5.077677 4.277504 0.977930 0.000000 6 N 7.608729 7.037372 3.893117 4.848614 4.157632 7 N 5.593461 5.985600 3.882282 2.771390 1.972511 8 N 5.645823 6.187244 2.863695 2.968455 2.550570 9 N 2.567242 5.636956 5.391016 4.192290 5.145746 10 N 9.353926 11.750852 12.365899 11.736432 12.702750 11 C 6.846061 6.514228 4.327172 4.047521 3.203415 12 C 6.913804 6.813440 2.889804 4.275089 3.806546 13 C 4.691549 6.141768 2.743157 2.421475 2.515028 14 C 3.350696 4.912612 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527470 2.338213 3.594320 2.807937 3.131739 17 C 4.625891 1.340982 3.982215 4.133979 4.350212 18 C 5.554435 2.408149 3.567968 5.049518 5.307780 19 C 5.756298 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861278 3.279028 2.400295 3.206630 22 C 1.743978 4.999831 4.701658 2.897950 3.851570 23 C 1.714468 5.955742 7.082472 4.493493 5.400220 24 C 2.543713 6.140657 6.701863 4.926856 5.886726 25 C 3.989449 7.172404 7.768250 6.382398 7.346027 26 C 4.702340 8.075928 9.103393 7.341862 8.292116 27 C 6.078396 9.161695 10.157025 8.677256 9.634449 28 C 6.764902 9.439059 10.052728 9.151892 10.117766 29 C 6.301484 8.690609 8.869589 8.412639 9.369289 30 C 4.984972 7.538003 7.647054 7.027639 7.982917 31 C 8.198680 10.703662 11.318998 10.583013 11.549215 32 H 7.358404 6.777304 5.287408 4.628119 3.692147 33 H 7.414788 7.303664 2.668078 4.959929 4.646370 34 H 2.935185 2.589151 4.468994 2.439329 2.765483 35 H 6.156493 2.686992 4.499865 6.011494 6.322972 36 H 3.746471 5.605611 3.100951 3.329860 4.066978 37 H 2.445413 6.536587 8.110617 5.261906 6.110528 38 H 4.423785 8.104132 9.429106 7.189771 8.107643 39 H 6.777289 9.939490 11.171140 9.469065 10.413653 40 H 7.129225 9.157462 9.021918 9.036386 9.976016 41 H 4.920209 7.096055 6.724242 6.583804 7.511684 42 H 5.276451 6.509782 2.258742 3.356428 3.550296 43 H 4.720332 6.964687 3.799637 2.590053 2.717227 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188020 6.619981 6.142709 0.000000 10 N 15.690287 14.234345 13.666887 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192430 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337358 14 C 4.487993 2.871644 2.438829 3.775485 11.376923 15 C 4.925928 3.716171 3.271737 3.609198 10.993532 16 C 5.567453 4.213583 4.203586 4.023562 11.138042 17 C 6.151775 5.158401 5.132636 4.816372 11.375250 18 C 6.404284 5.818733 5.492179 5.078654 11.234474 19 C 5.611592 5.280379 4.688487 5.040937 11.465617 20 C 4.706002 4.194279 3.475002 4.543028 11.514171 21 C 5.781612 4.333147 3.758426 2.409430 9.954671 22 C 7.088225 5.394851 5.043146 1.300228 8.874959 23 C 9.193342 7.252291 7.176652 2.307781 7.766707 24 C 9.304810 7.565029 7.249218 1.377644 6.863800 25 C 10.633388 8.977556 8.575960 2.459426 5.388838 26 C 11.809302 10.034609 9.737896 3.740648 4.831591 27 C 13.045126 11.337282 10.973661 4.879266 3.508944 28 C 13.220986 11.686599 11.179085 5.072663 2.596050 29 C 12.191760 10.803105 10.192263 4.226011 3.509945 30 C 10.862982 9.428879 8.851612 2.840324 4.833521 31 C 14.583487 13.095672 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331527 14.509825 34 H 5.894292 4.218081 4.477547 4.119744 11.225399 35 H 7.448475 6.903206 6.570961 5.474427 10.937353 36 H 6.026703 4.879633 4.034413 2.564796 9.715329 37 H 10.052087 8.029083 8.068971 3.350892 7.730576 38 H 11.846394 9.943380 9.782229 4.094703 5.635358 39 H 13.955855 12.175946 11.877060 5.844901 3.487277 40 H 12.514664 11.283051 10.572292 4.860810 3.489032 41 H 10.086274 8.803291 8.125983 2.466307 5.652424 42 H 3.931496 3.305284 2.069411 4.941663 12.123982 43 H 4.147421 2.789976 2.085687 5.107587 12.423515 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620612 1.516422 0.000000 15 C 4.651662 4.123905 2.679837 1.556810 0.000000 16 C 5.054766 5.058645 3.892842 2.587049 1.483643 17 C 5.768375 5.749548 4.984889 3.820853 2.456185 18 C 6.323595 5.872423 5.296600 4.363462 2.818346 19 C 5.754442 4.920990 4.476762 3.858978 2.417107 20 C 4.815789 3.857217 3.150640 2.663621 1.473781 21 C 5.482138 4.792815 2.596565 1.471410 1.575565 22 C 6.616660 6.176473 3.879162 2.616941 2.673206 23 C 8.507462 8.404658 6.080720 4.784810 4.870153 24 C 8.802691 8.378487 6.030822 4.829510 4.730003 25 C 10.203438 9.648867 7.307353 6.184193 5.974196 26 C 11.285933 10.868860 8.483714 7.328107 7.195655 27 C 12.579607 12.061602 9.687995 8.579699 8.374967 28 C 12.891498 12.166947 9.866476 8.845752 8.518963 29 C 11.965875 11.099469 8.883872 7.933786 7.525706 30 C 10.599858 9.794762 7.556446 6.563003 6.190467 31 C 14.291728 13.506364 11.228322 10.243970 9.882122 32 H 1.080276 3.135951 4.463152 4.879597 5.419909 33 H 3.151397 1.080335 2.874138 4.065694 4.433461 34 H 5.149543 5.491345 4.171491 2.767694 2.225735 35 H 7.391332 6.921436 6.321635 5.349450 3.795243 36 H 5.952340 4.887293 2.759249 2.183887 2.210241 37 H 9.278938 9.327617 7.024234 5.724511 5.841907 38 H 11.210043 10.980648 8.580020 7.379460 7.366671 39 H 13.431720 13.001121 10.602626 9.474131 9.315750 40 H 12.398648 11.382405 9.272081 8.418293 7.928006 41 H 9.924908 8.984284 6.846251 5.938466 5.481032 42 H 4.144445 2.665438 1.087237 2.176438 2.903291 43 H 3.897864 3.170904 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729878 4.052073 3.624841 2.650159 22 C 3.092660 4.135020 4.649203 4.579711 3.878134 23 C 4.718201 5.569411 6.307019 6.611244 6.137377 24 C 4.833700 5.573206 6.001695 6.182349 5.779599 25 C 6.094674 6.660957 6.900977 7.105823 6.849908 26 C 7.172759 7.728050 8.082160 8.395432 8.157432 27 C 8.381268 8.833855 9.055071 9.369141 9.222070 28 C 8.656476 9.010123 9.005418 9.230139 9.168020 29 C 7.798017 8.124696 7.972097 8.083568 8.035572 30 C 6.483512 6.908612 6.851680 6.937802 6.793228 31 C 10.024060 10.306628 10.218855 10.447931 10.453127 32 H 5.582337 6.220297 6.902682 6.486652 5.656850 33 H 5.540239 6.146009 6.023063 4.903300 3.887667 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368153 3.693210 2.727977 37 H 5.536815 6.330121 7.157629 7.569123 7.140506 38 H 7.225957 7.856052 8.393661 8.769968 8.468461 39 H 9.246982 9.701359 9.994812 10.366141 10.219174 40 H 8.292931 8.531355 8.197545 8.227270 8.255064 41 H 5.928104 6.327292 6.119220 6.070563 5.927809 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097844 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488542 5.517928 4.953508 3.764531 2.421822 30 C 5.127007 4.131788 3.772279 2.485396 1.400516 31 C 8.830996 7.726967 6.621923 5.705963 4.230996 32 H 6.309963 7.333523 9.053362 9.471161 10.902315 33 H 5.002879 6.454095 8.788196 8.598618 9.772768 34 H 2.964923 3.067702 4.270523 4.687964 6.036505 35 H 4.858429 5.260359 6.671375 6.278328 6.992200 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292697 4.840148 2.723311 2.734309 2.161994 39 H 8.227895 6.868873 5.068890 4.654642 3.406431 40 H 6.951296 6.156310 5.896648 4.634809 3.406415 41 H 4.470471 3.733071 4.038154 2.675450 2.146507 42 H 2.751657 4.144001 6.479122 6.199313 7.343155 43 H 3.081660 4.108574 6.086775 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050493 12.173455 12.159535 11.018950 9.769884 34 H 6.968424 8.247949 8.695385 7.980242 6.649358 35 H 8.122297 8.979072 8.848426 7.833065 6.839000 36 H 6.261109 7.325509 7.309320 6.224366 4.934116 37 H 2.912924 4.246635 5.282460 5.310195 4.312051 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601360 9.716032 9.741269 8.657744 7.390719 43 H 8.486323 9.700904 9.954384 9.052026 7.739494 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450364 4.167248 0.000000 34 H 10.092846 5.545544 6.112539 0.000000 35 H 9.976232 7.940902 7.014243 4.185935 0.000000 36 H 8.628588 6.877397 4.862717 3.975741 5.102265 37 H 6.624864 9.745706 9.765944 4.961057 7.463625 38 H 4.587227 11.773288 11.260067 6.861086 8.498223 39 H 2.673161 14.057186 13.151606 9.032938 9.902277 40 H 2.673733 13.235330 11.204429 8.595506 7.992932 41 H 4.601418 10.754049 8.888964 6.245425 6.144742 42 H 11.049361 5.193823 2.567973 4.796049 6.230223 43 H 11.315230 4.804199 3.524020 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610003 2.252492 0.000000 39 H 8.324498 4.699811 2.461204 0.000000 40 H 6.547612 6.332076 4.958371 4.300149 0.000000 41 H 4.131973 4.784572 4.295095 4.957958 2.484111 42 H 2.488559 7.486896 8.828664 10.682511 8.926460 43 H 3.233017 6.967308 8.513334 10.567575 9.494057 41 42 43 41 H 0.000000 42 H 6.576283 0.000000 43 H 7.116840 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967584125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000007 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2776 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2269 209. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000000307 -0.000000738 2 9 -0.000000338 0.000000200 0.000000447 3 9 -0.000000890 0.000001343 0.000000549 4 8 0.000000284 0.000000813 -0.000000701 5 1 0.000000289 0.000001259 -0.000000849 6 7 -0.000000658 0.000002747 -0.000000299 7 7 0.000000122 0.000001856 -0.000000709 8 7 -0.000000436 0.000002050 -0.000000367 9 7 0.000000087 -0.000000551 0.000000061 10 7 0.000000330 -0.000003428 0.000000817 11 6 -0.000000229 0.000002606 -0.000000678 12 6 -0.000000285 0.000002279 -0.000000296 13 6 -0.000000140 0.000001491 -0.000000432 14 6 0.000000058 0.000000995 -0.000000416 15 6 -0.000000216 0.000000773 0.000000137 16 6 -0.000000250 0.000000462 0.000000078 17 6 -0.000000576 0.000000323 0.000000445 18 6 -0.000000714 0.000000483 0.000000899 19 6 -0.000000837 0.000000614 0.000000944 20 6 -0.000000618 0.000001143 0.000000381 21 6 -0.000000128 0.000000429 -0.000000030 22 6 0.000000263 -0.000000147 -0.000000157 23 6 0.000000739 -0.000000877 -0.000000537 24 6 0.000000452 -0.000000998 -0.000000211 25 6 0.000000426 -0.000001527 -0.000000001 26 6 0.000000711 -0.000001976 -0.000000230 27 6 0.000000642 -0.000002555 -0.000000002 28 6 0.000000389 -0.000002540 0.000000386 29 6 0.000000155 -0.000002021 0.000000603 30 6 0.000000122 -0.000001630 0.000000438 31 6 0.000000351 -0.000002992 0.000000759 32 1 -0.000000118 0.000002657 -0.000000824 33 1 -0.000000723 0.000002443 0.000000060 34 1 0.000000069 0.000000335 -0.000000235 35 1 -0.000000980 0.000000119 0.000001210 36 1 -0.000000205 0.000000474 0.000000114 37 1 0.000000939 -0.000001232 -0.000000778 38 1 0.000000928 -0.000001987 -0.000000502 39 1 0.000000886 -0.000002853 -0.000000130 40 1 -0.000000132 -0.000002069 0.000000991 41 1 -0.000000093 -0.000001201 0.000000616 42 1 -0.000000350 0.000001514 -0.000000104 43 1 0.000000123 0.000001485 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003428 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000054 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= -2.41D-11 DEPred=-2.52D-12 R= 9.56D+00 Trust test= 9.56D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.88499738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807183D-03 Skip linear search -- no minimum in search direction. 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 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45708 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 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R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 -0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 0.00000 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-0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12852 0.00000 0.00000 0.00001 0.00001 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.586794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602503 5.320575 7.275790 2 9 0 -1.119165 7.952039 3.828851 3 9 0 3.884842 9.618816 3.853041 4 8 0 3.103399 5.632185 4.900492 5 1 0 3.261712 5.388480 3.966740 6 7 0 5.284404 7.423976 0.958185 7 7 0 4.383076 6.024220 2.473701 8 7 0 4.961327 7.076817 3.091386 9 7 0 2.044168 7.546156 8.476810 10 7 0 -0.357464 9.391277 15.466265 11 6 0 4.599617 6.279320 1.195769 12 6 0 5.489959 7.900223 2.173450 13 6 0 4.931849 7.178742 4.542054 14 6 0 3.527095 6.935594 5.058852 15 6 0 2.413299 8.014035 4.917158 16 6 0 1.054577 7.524844 4.576911 17 6 0 0.110743 8.382446 4.145565 18 6 0 0.345733 9.813700 4.261837 19 6 0 1.634879 10.188160 4.203267 20 6 0 2.660067 9.353686 4.354602 21 6 0 3.056723 7.588222 6.290873 22 6 0 2.273434 6.928333 7.355951 23 6 0 0.972444 5.537699 8.855436 24 6 0 1.307104 6.770668 9.344714 25 6 0 0.949173 7.317500 10.667125 26 6 0 0.335731 6.520330 11.642468 27 6 0 -0.004019 7.049154 12.877398 28 6 0 0.273110 8.393236 13.154172 29 6 0 0.890755 9.198535 12.191434 30 6 0 1.224892 8.659421 10.958109 31 6 0 -0.076186 8.946305 14.435012 32 1 0 4.250942 5.616882 0.416925 33 1 0 5.997920 8.817126 2.434960 34 1 0 0.823177 6.473125 4.691308 35 1 0 -0.477176 10.450433 4.581053 36 1 0 3.682839 8.380608 6.688898 37 1 0 0.394913 4.755515 9.325784 38 1 0 0.127404 5.474655 11.443549 39 1 0 -0.477886 6.429119 13.629904 40 1 0 1.103647 10.238281 12.413219 41 1 0 1.703056 9.273203 10.204115 42 1 0 5.311350 8.158869 4.820290 43 1 0 5.575034 6.403489 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119908 0.000000 3 F 5.949719 5.274354 0.000000 4 O 2.826982 4.935603 4.195359 0.000000 5 H 3.702350 5.077689 4.277494 0.977930 0.000000 6 N 7.608734 7.037419 3.893108 4.848617 4.157635 7 N 5.593457 5.985614 3.882259 2.771386 1.972508 8 N 5.645823 6.187265 2.863686 2.968455 2.550572 9 N 2.567242 5.636925 5.391033 4.192291 5.145746 10 N 9.353927 11.750786 12.365917 11.736434 12.702750 11 C 6.846060 6.514259 4.327150 4.047521 3.203415 12 C 6.913810 6.813483 2.889807 4.275093 3.806550 13 C 4.691550 6.141776 2.743160 2.421476 2.515031 14 C 3.350695 4.912616 2.963384 1.379664 1.912249 15 C 3.670867 3.696831 2.423449 2.479864 2.918327 16 C 3.527460 2.338214 3.594315 2.807941 3.131741 17 C 4.625874 1.340981 3.982211 4.133986 4.350220 18 C 5.554418 2.408150 3.567966 5.049522 5.307785 19 C 5.756286 3.567237 2.347157 4.837311 5.073406 20 C 5.090950 4.064926 1.349789 3.787362 4.029302 21 C 2.868282 4.861270 3.279043 2.400296 3.206630 22 C 1.743979 4.999813 4.701671 2.897951 3.851570 23 C 1.714468 5.955704 7.082481 4.493493 5.400218 24 C 2.543713 6.140615 6.701877 4.926858 5.886725 25 C 3.989449 7.172353 7.768265 6.382400 7.346026 26 C 4.702340 8.075835 9.103405 7.341868 8.292119 27 C 6.078397 9.161602 10.157038 8.677262 9.634451 28 C 6.764903 9.438999 10.052746 9.151894 10.117767 29 C 6.301485 8.690588 8.869611 8.412638 9.369287 30 C 4.984973 7.537991 7.647076 7.027636 7.982915 31 C 8.198681 10.703598 11.319016 10.583015 11.549216 32 H 7.358401 6.777333 5.287381 4.628117 3.692145 33 H 7.414796 7.303712 2.668101 4.959935 4.646375 34 H 2.935177 2.589152 4.468989 2.439334 2.765484 35 H 6.156470 2.686994 4.499865 6.011495 6.322976 36 H 3.746471 5.605602 3.100975 3.329861 4.066979 37 H 2.445412 6.536548 8.110623 5.261905 6.110526 38 H 4.423785 8.104011 9.429116 7.189781 8.107650 39 H 6.777289 9.939374 11.171151 9.469072 10.413657 40 H 7.129226 9.157465 9.021942 9.036382 9.976012 41 H 4.920210 7.096083 6.724268 6.583797 7.511679 42 H 5.276452 6.509781 2.258748 3.356429 3.550298 43 H 4.720336 6.964697 3.799640 2.590056 2.717236 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188027 6.619977 6.142710 0.000000 10 N 15.690294 14.234342 13.666890 7.617400 0.000000 11 C 1.354849 1.321013 2.088108 7.819766 15.424136 12 C 1.321338 2.198801 1.341661 7.192439 14.598442 13 C 3.609509 2.431493 1.454543 4.894487 12.337363 14 C 4.487998 2.871639 2.438829 3.775486 11.376925 15 C 4.925939 3.716163 3.271737 3.609195 10.993524 16 C 5.567476 4.213582 4.203594 4.023550 11.138018 17 C 6.151815 5.158410 5.132652 4.816346 11.375201 18 C 6.404324 5.818740 5.492194 5.078624 11.234417 19 C 5.611622 5.280377 4.688495 5.040919 11.465582 20 C 4.706015 4.194270 3.475003 4.543027 11.514163 21 C 5.781618 4.333142 3.758427 2.409431 9.954671 22 C 7.088231 5.394847 5.043147 1.300228 8.874959 23 C 9.193346 7.252286 7.176653 2.307780 7.766709 24 C 9.304816 7.565025 7.249220 1.377644 6.863800 25 C 10.633395 8.977553 8.575962 2.459426 5.388839 26 C 11.809312 10.034611 9.737906 3.740651 4.831592 27 C 13.045135 11.337284 10.973671 4.879268 3.508945 28 C 13.220993 11.686596 11.179088 5.072663 2.596051 29 C 12.191763 10.803097 10.192258 4.226008 3.509945 30 C 10.862985 9.428870 8.851606 2.840320 4.833521 31 C 14.583493 13.095669 12.551867 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576345 16.185367 33 H 2.151938 3.226383 2.129342 7.331540 14.509840 34 H 5.894309 4.218078 4.477553 4.119737 11.225382 35 H 7.448518 6.903213 6.570975 5.474387 10.937274 36 H 6.026710 4.879629 4.034414 2.564797 9.715331 37 H 10.052090 8.029078 8.068971 3.350891 7.730580 38 H 11.846408 9.943387 9.782248 4.094709 5.635358 39 H 13.955866 12.175950 11.877075 5.844904 3.487277 40 H 12.514666 11.283040 10.572281 4.860806 3.489032 41 H 10.086274 8.803278 8.125968 2.466299 5.652424 42 H 3.931495 3.305283 2.069411 4.941663 12.123987 43 H 4.147417 2.789984 2.085688 5.107587 12.423522 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620619 1.516421 0.000000 15 C 4.651661 4.123920 2.679834 1.556809 0.000000 16 C 5.054776 5.058670 3.892844 2.587050 1.483645 17 C 5.768398 5.749586 4.984894 3.820855 2.456186 18 C 6.323618 5.872462 5.296601 4.363461 2.818345 19 C 5.754454 4.921021 4.476760 3.858975 2.417105 20 C 4.815787 3.857236 3.150638 2.663621 1.473781 21 C 5.482138 4.792823 2.596563 1.471411 1.575565 22 C 6.616660 6.176481 3.879161 2.616942 2.673204 23 C 8.507460 8.404665 6.080721 4.784810 4.870148 24 C 8.802691 8.378496 6.030825 4.829511 4.729998 25 C 10.203437 9.648876 7.307356 6.184194 5.974190 26 C 11.285935 10.868876 8.483731 7.328114 7.195640 27 C 12.579609 12.061617 9.688010 8.579704 8.374953 28 C 12.891497 12.166956 9.866480 8.845753 8.518956 29 C 11.965873 11.099472 8.883863 7.933783 7.525707 30 C 10.599855 9.794764 7.556435 6.562999 6.190471 31 C 14.291728 13.506374 11.228326 10.243972 9.882116 32 H 1.080276 3.135951 4.463153 4.879595 5.419905 33 H 3.151397 1.080335 2.874136 4.065704 4.433483 34 H 5.149549 5.491363 4.171494 2.767696 2.225736 35 H 7.391357 6.921475 6.321632 5.349446 3.795241 36 H 5.952340 4.887302 2.759248 2.183889 2.210242 37 H 9.278936 9.327623 7.024235 5.724510 5.841902 38 H 11.210048 10.980670 8.580049 7.379472 7.366651 39 H 13.431723 13.001140 10.602650 9.474140 9.315731 40 H 12.398644 11.382404 9.272063 8.418287 7.928013 41 H 9.924903 8.984280 6.846226 5.938456 5.481046 42 H 4.144444 2.665438 1.087237 2.176437 2.903284 43 H 3.897868 3.170896 1.093514 2.117905 3.548657 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751292 2.363667 1.343706 0.000000 20 C 2.443702 2.736066 2.361431 1.330510 0.000000 21 C 2.636336 3.729871 4.052062 3.624833 2.650160 22 C 3.092652 4.135003 4.649184 4.579698 3.878134 23 C 4.718185 5.569380 6.306988 6.611223 6.137372 24 C 4.833683 5.573173 6.001659 6.182327 5.779595 25 C 6.094654 6.660917 6.900932 7.105796 6.849902 26 C 7.172718 7.727978 8.082085 8.395384 8.157416 27 C 8.381228 8.833784 9.054995 9.369092 9.222054 28 C 8.656454 9.010077 9.005366 9.230106 9.168013 29 C 7.798015 8.124680 7.972075 8.083556 8.035576 30 C 6.483514 6.908603 6.851666 6.937796 6.793235 31 C 10.024037 10.306580 10.218800 10.447897 10.453120 32 H 5.582343 6.220317 6.902702 6.486659 5.656844 33 H 5.540270 6.146053 6.023111 4.903343 3.887697 34 H 1.082934 2.109717 3.401741 3.833866 3.432954 35 H 3.302326 2.193598 1.088351 2.161547 3.331130 36 H 3.478589 4.385022 4.368140 3.693202 2.727982 37 H 5.536798 6.330090 7.157598 7.569103 7.140501 38 H 7.225901 7.855960 8.393567 8.769908 8.468438 39 H 9.246931 9.701271 9.994719 10.366081 10.219152 40 H 8.292941 8.531359 8.197544 8.227274 8.255075 41 H 5.928128 6.327317 6.119243 6.070582 5.927829 42 H 4.310607 5.248957 5.263809 4.244429 2.945125 43 H 4.673820 5.869451 6.282770 5.516586 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449928 6.306077 5.207907 4.267768 2.792790 29 C 6.488539 5.517926 4.953511 3.764532 2.421822 30 C 5.127003 4.131785 3.772282 2.485396 1.400516 31 C 8.830996 7.726968 6.621925 5.705964 4.230997 32 H 6.309961 7.333521 9.053358 9.471158 10.902311 33 H 5.002891 6.454107 8.788206 8.598631 9.772782 34 H 2.964924 3.067699 4.270511 4.687953 6.036491 35 H 4.858413 5.260333 6.671334 6.278279 6.992139 36 H 1.085505 2.130841 4.485784 3.910164 4.942612 37 H 4.931545 3.482846 1.080084 2.212078 2.944515 38 H 6.292706 4.840153 2.723306 2.734310 2.161994 39 H 8.227901 6.868876 5.068888 4.654642 3.406432 40 H 6.951290 6.156307 5.896652 4.634809 3.406416 41 H 4.470462 3.733066 4.038157 2.675449 2.146506 42 H 2.751654 4.143999 6.479123 6.199315 7.343158 43 H 3.081657 4.108573 6.086781 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723434 32 H 11.922999 13.244602 13.629702 12.757670 11.381151 33 H 11.050515 12.173476 12.159550 11.018956 9.769890 34 H 6.968389 8.247916 8.695370 7.980245 6.649365 35 H 8.122198 8.978971 8.848353 7.833031 6.838976 36 H 6.261120 7.325519 7.309322 6.224359 4.934106 37 H 2.912919 4.246633 5.282462 5.310201 4.312057 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083456 42 H 8.601378 9.716049 9.741272 8.657732 7.390705 43 H 8.486351 9.700929 9.954390 9.052011 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043798 0.000000 33 H 13.450379 4.167248 0.000000 34 H 10.092831 5.545546 6.112563 0.000000 35 H 9.976156 7.940925 7.014291 4.185936 0.000000 36 H 8.628590 6.877396 4.862730 3.975742 5.102245 37 H 6.624867 9.745701 9.765952 4.961044 7.463585 38 H 4.587227 11.773285 11.260096 6.861035 8.498102 39 H 2.673160 14.057182 13.151632 9.032895 9.902154 40 H 2.673734 13.235327 11.204430 8.595520 7.992924 41 H 4.601418 10.754046 8.888962 6.245451 6.144763 42 H 11.049366 5.193822 2.567972 4.796047 6.230211 43 H 11.315237 4.804205 3.524006 4.760391 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610022 2.252478 0.000000 39 H 8.324512 4.699806 2.461204 0.000000 40 H 6.547598 6.332083 4.958370 4.300149 0.000000 41 H 4.131951 4.784580 4.295095 4.957958 2.484111 42 H 2.488556 7.486898 8.828696 10.682537 8.926438 43 H 3.233011 6.967313 8.513381 10.567613 9.494028 41 42 43 41 H 0.000000 42 H 6.576253 0.000000 43 H 7.116799 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266065 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3974109970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000054 -0.000043 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2337 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000688 -0.000000159 -0.000000604 2 9 -0.000000448 0.000000172 0.000000359 3 9 -0.000000583 0.000001502 0.000000506 4 8 0.000000217 0.000000854 -0.000000619 5 1 0.000000295 0.000001238 -0.000000869 6 7 -0.000000490 0.000002711 -0.000000266 7 7 -0.000000112 0.000002059 -0.000000676 8 7 -0.000000005 0.000001913 -0.000000586 9 7 0.000000248 -0.000000496 -0.000000156 10 7 0.000000376 -0.000003457 0.000000817 11 6 -0.000000150 0.000002381 -0.000000807 12 6 -0.000000703 0.000002586 -0.000000119 13 6 -0.000000072 0.000001371 -0.000000301 14 6 0.000000055 0.000001166 -0.000000319 15 6 -0.000000537 0.000000461 0.000000024 16 6 -0.000000041 0.000000437 0.000000160 17 6 -0.000000331 0.000000686 0.000000458 18 6 -0.000001037 0.000000168 0.000000923 19 6 -0.000001054 0.000000879 0.000000820 20 6 -0.000000707 0.000000844 0.000000717 21 6 0.000000037 0.000000338 0.000000002 22 6 0.000000107 -0.000000019 -0.000000384 23 6 0.000000549 -0.000001113 -0.000000495 24 6 0.000000447 -0.000001061 -0.000000238 25 6 0.000000377 -0.000001600 0.000000075 26 6 0.000000609 -0.000002076 0.000000028 27 6 0.000000751 -0.000002557 -0.000000046 28 6 0.000000378 -0.000002434 0.000000523 29 6 0.000000039 -0.000002093 0.000000647 30 6 0.000000150 -0.000001281 0.000000534 31 6 0.000000392 -0.000003079 0.000000434 32 1 -0.000000096 0.000002662 -0.000000841 33 1 -0.000000753 0.000002354 -0.000000023 34 1 0.000000094 0.000000524 -0.000000240 35 1 -0.000000846 0.000000098 0.000001148 36 1 -0.000000219 0.000000417 0.000000048 37 1 0.000000966 -0.000001259 -0.000000754 38 1 0.000000975 -0.000001999 -0.000000487 39 1 0.000000951 -0.000002899 -0.000000149 40 1 -0.000000154 -0.000002055 0.000000926 41 1 -0.000000148 -0.000001181 0.000000620 42 1 -0.000000268 0.000001456 -0.000000123 43 1 0.000000054 0.000001539 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000070 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= 3.23D-11 DEPred=-2.59D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.72031602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45162 0.54838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 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-0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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 0.000018 0.000004 NO Predicted change in Energy=-2.274264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320577 7.275789 2 9 0 -1.119154 7.952050 3.828820 3 9 0 3.884860 9.618819 3.853067 4 8 0 3.103389 5.632185 4.900492 5 1 0 3.261706 5.388479 3.966741 6 7 0 5.284393 7.423980 0.958189 7 7 0 4.383080 6.024213 2.473704 8 7 0 4.961325 7.076812 3.091390 9 7 0 2.044163 7.546156 8.476811 10 7 0 -0.357453 9.391272 15.466272 11 6 0 4.599614 6.279319 1.195772 12 6 0 5.489948 7.900225 2.173455 13 6 0 4.931848 7.178732 4.542058 14 6 0 3.527092 6.935592 5.058855 15 6 0 2.413300 8.014038 4.917159 16 6 0 1.054580 7.524852 4.576904 17 6 0 0.110752 8.382455 4.145545 18 6 0 0.345745 9.813708 4.261815 19 6 0 1.634892 10.188166 4.203258 20 6 0 2.660076 9.353690 4.354607 21 6 0 3.056719 7.588220 6.290875 22 6 0 2.273427 6.928333 7.355951 23 6 0 0.972434 5.537701 8.855436 24 6 0 1.307098 6.770668 9.344715 25 6 0 0.949171 7.317500 10.667127 26 6 0 0.335756 6.520321 11.642481 27 6 0 -0.003991 7.049144 12.877412 28 6 0 0.273114 8.393233 13.154177 29 6 0 0.890732 9.198540 12.191428 30 6 0 1.224866 8.659428 10.958102 31 6 0 -0.076179 8.946301 14.435018 32 1 0 4.250942 5.616881 0.416926 33 1 0 5.997904 8.817131 2.434965 34 1 0 0.823174 6.473134 4.691303 35 1 0 -0.477166 10.450445 4.581019 36 1 0 3.682838 8.380604 6.688901 37 1 0 0.394901 4.755519 9.325783 38 1 0 0.127450 5.474641 11.443570 39 1 0 -0.477836 6.429103 13.629926 40 1 0 1.103605 10.238292 12.413206 41 1 0 1.703011 9.273215 10.204101 42 1 0 5.311356 8.158855 4.820298 43 1 0 5.575027 6.403473 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949716 5.274359 0.000000 4 O 2.826983 4.935597 4.195360 0.000000 5 H 3.702351 5.077681 4.277501 0.977930 0.000000 6 N 7.608730 7.037385 3.893113 4.848614 4.157633 7 N 5.593460 5.985605 3.882275 2.771389 1.972510 8 N 5.645824 6.187250 2.863691 2.968455 2.550571 9 N 2.567242 5.636944 5.391020 4.192291 5.145747 10 N 9.353927 11.750822 12.365901 11.736433 12.702750 11 C 6.846061 6.514237 4.327165 4.047521 3.203415 12 C 6.913806 6.813453 2.889804 4.275090 3.806547 13 C 4.691550 6.141771 2.743158 2.421476 2.515029 14 C 3.350696 4.912614 2.963381 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918329 16 C 3.527466 2.338214 3.594318 2.807938 3.131740 17 C 4.625885 1.340982 3.982214 4.133982 4.350215 18 C 5.554429 2.408150 3.567967 5.049519 5.307782 19 C 5.756294 3.567238 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861275 3.279033 2.400295 3.206630 22 C 1.743979 4.999825 4.701662 2.897951 3.851570 23 C 1.714468 5.955727 7.082474 4.493493 5.400220 24 C 2.543713 6.140640 6.701866 4.926857 5.886726 25 C 3.989449 7.172382 7.768253 6.382400 7.346027 26 C 4.702340 8.075883 9.103395 7.341866 8.292118 27 C 6.078397 9.161650 10.157027 8.677260 9.634451 28 C 6.764902 9.439032 10.052731 9.151894 10.117767 29 C 6.301484 8.690603 8.869594 8.412639 9.369288 30 C 4.984973 7.538002 7.647060 7.027637 7.982916 31 C 8.198680 10.703633 11.319001 10.583014 11.549216 32 H 7.358403 6.777312 5.287399 4.628118 3.692146 33 H 7.414791 7.303677 2.668084 4.959931 4.646371 34 H 2.935182 2.589152 4.468993 2.439331 2.765484 35 H 6.156485 2.686993 4.499865 6.011494 6.322974 36 H 3.746471 5.605608 3.100958 3.329861 4.066978 37 H 2.445412 6.536572 8.110618 5.261906 6.110527 38 H 4.423786 8.104072 9.429108 7.189778 8.107648 39 H 6.777289 9.939433 11.171140 9.469069 10.413656 40 H 7.129226 9.157469 9.021924 9.036383 9.976014 41 H 4.920210 7.096075 6.724250 6.583800 7.511681 42 H 5.276452 6.509782 2.258743 3.356429 3.550297 43 H 4.720334 6.964691 3.799638 2.590054 2.717230 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619980 6.142710 0.000000 10 N 15.690288 14.234344 13.666888 7.617400 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192433 14.598435 13 C 3.609509 2.431492 1.454543 4.894487 12.337361 14 C 4.487994 2.871643 2.438829 3.775486 11.376923 15 C 4.925930 3.716169 3.271736 3.609196 10.993526 16 C 5.567459 4.213583 4.203588 4.023556 11.138029 17 C 6.151786 5.158405 5.132641 4.816361 11.375227 18 C 6.404295 5.818736 5.492183 5.078642 11.234447 19 C 5.611600 5.280378 4.688489 5.040930 11.465599 20 C 4.706004 4.194277 3.475002 4.543027 11.514165 21 C 5.781613 4.333145 3.758427 2.409430 9.954671 22 C 7.088226 5.394850 5.043147 1.300228 8.874959 23 C 9.193343 7.252290 7.176653 2.307780 7.766708 24 C 9.304811 7.565028 7.249219 1.377644 6.863800 25 C 10.633390 8.977556 8.575961 2.459426 5.388839 26 C 11.809306 10.034611 9.737902 3.740649 4.831591 27 C 13.045129 11.337284 10.973667 4.879267 3.508945 28 C 13.220987 11.686598 11.179087 5.072663 2.596050 29 C 12.191759 10.803102 10.192260 4.226010 3.509945 30 C 10.862981 9.428875 8.851608 2.840322 4.833521 31 C 14.583487 13.095672 12.551866 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226383 2.129342 7.331531 14.509829 34 H 5.894296 4.218081 4.477549 4.119740 11.225389 35 H 7.448486 6.903209 6.570965 5.474411 10.937317 36 H 6.026705 4.879632 4.034413 2.564796 9.715330 37 H 10.052087 8.029081 8.068971 3.350892 7.730578 38 H 11.846400 9.943385 9.782240 4.094707 5.635358 39 H 13.955859 12.175949 11.877069 5.844903 3.487277 40 H 12.514662 11.283046 10.572286 4.860808 3.489032 41 H 10.086271 8.803285 8.125974 2.466303 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123985 43 H 4.147420 2.789978 2.085687 5.107588 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516421 0.000000 15 C 4.651661 4.123909 2.679836 1.556810 0.000000 16 C 5.054768 5.058652 3.892843 2.587049 1.483644 17 C 5.768382 5.749559 4.984891 3.820854 2.456185 18 C 6.323602 5.872434 5.296600 4.363461 2.818346 19 C 5.754445 4.920998 4.476761 3.858977 2.417107 20 C 4.815787 3.857222 3.150639 2.663621 1.473781 21 C 5.482137 4.792817 2.596565 1.471410 1.575565 22 C 6.616659 6.176475 3.879162 2.616942 2.673205 23 C 8.507461 8.404661 6.080721 4.784810 4.870150 24 C 8.802691 8.378490 6.030824 4.829511 4.730000 25 C 10.203437 9.648870 7.307355 6.184194 5.974192 26 C 11.285934 10.868867 8.483724 7.328111 7.195647 27 C 12.579608 12.061608 9.688004 8.579702 8.374959 28 C 12.891497 12.166950 9.866479 8.845752 8.518958 29 C 11.965873 11.099468 8.883867 7.933784 7.525706 30 C 10.599856 9.794761 7.556441 6.563001 6.190468 31 C 14.291727 13.506367 11.228325 10.243971 9.882118 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065697 4.433467 34 H 5.149544 5.491350 4.171492 2.767695 2.225735 35 H 7.391339 6.921447 6.321634 5.349449 3.795242 36 H 5.952340 4.887296 2.759249 2.183888 2.210241 37 H 9.278937 9.327619 7.024235 5.724511 5.841905 38 H 11.210046 10.980659 8.580037 7.379467 7.366660 39 H 13.431722 13.001130 10.602640 9.474136 9.315739 40 H 12.398644 11.382401 9.272072 8.418290 7.928009 41 H 9.924904 8.984279 6.846238 5.938460 5.481039 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897865 3.170902 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361431 1.330510 0.000000 21 C 2.636338 3.729876 4.052069 3.624838 2.650159 22 C 3.092657 4.135014 4.649196 4.579706 3.878133 23 C 4.718194 5.569398 6.307007 6.611236 6.137375 24 C 4.833692 5.573192 6.001680 6.182339 5.779596 25 C 6.094664 6.660940 6.900957 7.105811 6.849904 26 C 7.172738 7.728015 8.082124 8.395408 8.157423 27 C 8.381247 8.833821 9.055034 9.369116 9.222060 28 C 8.656465 9.010101 9.005394 9.230123 9.168015 29 C 7.798016 8.124691 7.972089 8.083563 8.035572 30 C 6.483514 6.908611 6.851677 6.937801 6.793230 31 C 10.024048 10.306606 10.218829 10.447913 10.453121 32 H 5.582338 6.220303 6.902688 6.486653 5.656848 33 H 5.540247 6.146021 6.023076 4.903312 3.887675 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385027 4.368149 3.693207 2.727978 37 H 5.536808 6.330109 7.157616 7.569115 7.140503 38 H 7.225928 7.856006 8.393614 8.769938 8.468448 39 H 9.246955 9.701315 9.994766 10.366111 10.219161 40 H 8.292936 8.531361 8.197549 8.227274 8.255068 41 H 5.928118 6.327309 6.119237 6.070576 5.927818 42 H 4.310609 5.248959 5.263814 4.244435 2.945129 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131786 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333522 9.053360 9.471159 10.902313 33 H 5.002882 6.454099 8.788200 8.598623 9.772773 34 H 2.964924 3.067701 4.270517 4.687958 6.036498 35 H 4.858423 5.260349 6.671359 6.278308 6.992174 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292702 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951293 6.156308 5.896650 4.634809 3.406415 41 H 4.470466 3.733069 4.038156 2.675450 2.146507 42 H 2.751656 4.144001 6.479123 6.199315 7.343157 43 H 3.081659 4.108574 6.086779 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629703 12.757672 11.381152 33 H 11.050502 12.173463 12.159540 11.018949 9.769883 34 H 6.968405 8.247931 8.695377 7.980243 6.649362 35 H 8.122250 8.979024 8.848393 7.833053 6.838994 36 H 6.261115 7.325514 7.309321 6.224362 4.934111 37 H 2.912921 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716042 9.741271 8.657738 7.390712 43 H 8.486340 9.700920 9.954389 9.052020 7.739486 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450369 4.167248 0.000000 34 H 10.092837 5.545544 6.112545 0.000000 35 H 9.976197 7.940908 7.014256 4.185935 0.000000 36 H 8.628589 6.877396 4.862721 3.975741 5.102258 37 H 6.624866 9.745703 9.765946 4.961051 7.463609 38 H 4.587227 11.773287 11.260081 6.861059 8.498163 39 H 2.673161 14.057184 13.151617 9.032915 9.902217 40 H 2.673733 13.235328 11.204425 8.595513 7.992934 41 H 4.601418 10.754047 8.888959 6.245439 6.144760 42 H 11.049364 5.193823 2.567973 4.796048 6.230219 43 H 11.315235 4.804201 3.524016 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610014 2.252484 0.000000 39 H 8.324506 4.699809 2.461204 0.000000 40 H 6.547604 6.332080 4.958371 4.300149 0.000000 41 H 4.131961 4.784577 4.295095 4.957958 2.484111 42 H 2.488559 7.486898 8.828682 10.682526 8.926449 43 H 3.233015 6.967312 8.513361 10.567598 9.494043 41 42 43 41 H 0.000000 42 H 6.576267 0.000000 43 H 7.116820 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3971192777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3383. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2514 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3383. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2138 1821. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000000268 -0.000000687 2 9 -0.000000302 0.000000194 0.000000450 3 9 -0.000000742 0.000001427 0.000000466 4 8 0.000000262 0.000000914 -0.000000669 5 1 0.000000287 0.000001228 -0.000000879 6 7 -0.000000488 0.000002643 -0.000000315 7 7 -0.000000147 0.000001998 -0.000000728 8 7 -0.000000193 0.000001870 -0.000000383 9 7 0.000000151 -0.000000500 0.000000004 10 7 0.000000334 -0.000003425 0.000000851 11 6 -0.000000122 0.000002572 -0.000000669 12 6 -0.000000552 0.000002462 -0.000000327 13 6 -0.000000169 0.000001470 -0.000000320 14 6 0.000000019 0.000001011 -0.000000303 15 6 -0.000000239 0.000000611 0.000000138 16 6 -0.000000243 0.000000457 0.000000046 17 6 -0.000000565 0.000000526 0.000000406 18 6 -0.000000724 0.000000402 0.000000915 19 6 -0.000001086 0.000000674 0.000000917 20 6 -0.000000676 0.000001070 0.000000544 21 6 0.000000013 0.000000407 -0.000000084 22 6 0.000000164 -0.000000114 -0.000000255 23 6 0.000000674 -0.000000978 -0.000000545 24 6 0.000000446 -0.000001020 -0.000000241 25 6 0.000000419 -0.000001551 0.000000024 26 6 0.000000646 -0.000002032 -0.000000098 27 6 0.000000713 -0.000002323 0.000000048 28 6 0.000000345 -0.000002437 0.000000591 29 6 0.000000010 -0.000002169 0.000000813 30 6 0.000000150 -0.000001470 0.000000478 31 6 0.000000458 -0.000003173 0.000000313 32 1 -0.000000108 0.000002656 -0.000000827 33 1 -0.000000700 0.000002432 0.000000045 34 1 0.000000077 0.000000341 -0.000000239 35 1 -0.000000896 0.000000079 0.000001187 36 1 -0.000000216 0.000000454 0.000000106 37 1 0.000000951 -0.000001240 -0.000000766 38 1 0.000000926 -0.000002000 -0.000000527 39 1 0.000000903 -0.000002863 -0.000000182 40 1 -0.000000117 -0.000002101 0.000000943 41 1 -0.000000084 -0.000001205 0.000000593 42 1 -0.000000315 0.000001477 -0.000000116 43 1 0.000000113 0.000001493 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000049 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= -2.46D-11 DEPred=-2.27D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.92255003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54676 0.45324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 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0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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=-1.017564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602496 5.320576 7.275791 2 9 0 -1.119158 7.952042 3.828823 3 9 0 3.884852 9.618820 3.853060 4 8 0 3.103392 5.632186 4.900492 5 1 0 3.261708 5.388480 3.966742 6 7 0 5.284401 7.423978 0.958189 7 7 0 4.383080 6.024216 2.473704 8 7 0 4.961326 7.076815 3.091390 9 7 0 2.044161 7.546157 8.476810 10 7 0 -0.357451 9.391272 15.466272 11 6 0 4.599620 6.279319 1.195772 12 6 0 5.489952 7.900226 2.173455 13 6 0 4.931847 7.178737 4.542058 14 6 0 3.527092 6.935594 5.058854 15 6 0 2.413297 8.014037 4.917158 16 6 0 1.054577 7.524848 4.576903 17 6 0 0.110748 8.382449 4.145546 18 6 0 0.345737 9.813703 4.261817 19 6 0 1.634884 10.188163 4.203258 20 6 0 2.660070 9.353689 4.354604 21 6 0 3.056717 7.588222 6.290874 22 6 0 2.273426 6.928334 7.355950 23 6 0 0.972438 5.537700 8.855438 24 6 0 1.307099 6.770668 9.344715 25 6 0 0.949172 7.317500 10.667127 26 6 0 0.335741 6.520326 11.642475 27 6 0 -0.004005 7.049149 12.877406 28 6 0 0.273115 8.393234 13.154177 29 6 0 0.890748 9.198537 12.191434 30 6 0 1.224881 8.659424 10.958108 31 6 0 -0.076176 8.946302 14.435018 32 1 0 4.250948 5.616880 0.416927 33 1 0 5.997909 8.817131 2.434965 34 1 0 0.823175 6.473129 4.691302 35 1 0 -0.477174 10.450438 4.581023 36 1 0 3.682834 8.380607 6.688899 37 1 0 0.394909 4.755515 9.325786 38 1 0 0.127422 5.474649 11.443560 39 1 0 -0.477862 6.429112 13.629916 40 1 0 1.103633 10.238284 12.413216 41 1 0 1.703037 9.273208 10.204111 42 1 0 5.311353 8.158861 4.820297 43 1 0 5.575028 6.403480 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949717 5.274358 0.000000 4 O 2.826983 4.935598 4.195360 0.000000 5 H 3.702351 5.077682 4.277500 0.977930 0.000000 6 N 7.608733 7.037396 3.893115 4.848616 4.157635 7 N 5.593460 5.985606 3.882272 2.771388 1.972510 8 N 5.645824 6.187254 2.863692 2.968455 2.550571 9 N 2.567242 5.636941 5.391023 4.192291 5.145746 10 N 9.353927 11.750822 12.365904 11.736433 12.702750 11 C 6.846062 6.514244 4.327163 4.047522 3.203416 12 C 6.913808 6.813461 2.889807 4.275092 3.806549 13 C 4.691550 6.141772 2.743159 2.421476 2.515029 14 C 3.350696 4.912614 2.963382 1.379664 1.912250 15 C 3.670870 3.696830 2.423449 2.479864 2.918329 16 C 3.527467 2.338214 3.594318 2.807939 3.131740 17 C 4.625885 1.340981 3.982213 4.133982 4.350215 18 C 5.554428 2.408150 3.567967 5.049520 5.307783 19 C 5.756293 3.567237 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787363 4.029304 21 C 2.868282 4.861275 3.279035 2.400295 3.206630 22 C 1.743979 4.999823 4.701664 2.897951 3.851570 23 C 1.714468 5.955727 7.082477 4.493493 5.400220 24 C 2.543713 6.140638 6.701869 4.926857 5.886726 25 C 3.989449 7.172380 7.768256 6.382400 7.346027 26 C 4.702340 8.075872 9.103397 7.341867 8.292119 27 C 6.078397 9.161640 10.157029 8.677261 9.634451 28 C 6.764903 9.439031 10.052735 9.151894 10.117767 29 C 6.301485 8.690612 8.869598 8.412638 9.369287 30 C 4.984973 7.538011 7.647064 7.027636 7.982916 31 C 8.198681 10.703632 11.319004 10.583014 11.549215 32 H 7.358404 6.777319 5.287397 4.628119 3.692147 33 H 7.414793 7.303688 2.668091 4.959933 4.646373 34 H 2.935184 2.589152 4.468992 2.439331 2.765483 35 H 6.156483 2.686993 4.499865 6.011494 6.322974 36 H 3.746471 5.605607 3.100962 3.329861 4.066978 37 H 2.445412 6.536573 8.110620 5.261906 6.110527 38 H 4.423786 8.104052 9.429110 7.189780 8.107650 39 H 6.777289 9.939417 11.171142 9.469071 10.413657 40 H 7.129226 9.157484 9.021928 9.036382 9.976013 41 H 4.920210 7.096095 6.724255 6.583798 7.511680 42 H 5.276451 6.509782 2.258745 3.356429 3.550297 43 H 4.720333 6.964692 3.799639 2.590054 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188024 6.619979 6.142710 0.000000 10 N 15.690290 14.234343 13.666887 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819767 15.424136 12 C 1.321338 2.198802 1.341661 7.192435 14.598435 13 C 3.609509 2.431492 1.454543 4.894486 12.337359 14 C 4.487996 2.871642 2.438829 3.775486 11.376923 15 C 4.925935 3.716167 3.271737 3.609196 10.993527 16 C 5.567465 4.213582 4.203590 4.023556 11.138030 17 C 6.151796 5.158405 5.132644 4.816359 11.375226 18 C 6.404306 5.818737 5.492187 5.078639 11.234444 19 C 5.611609 5.280378 4.688492 5.040927 11.465597 20 C 4.706010 4.194275 3.475004 4.543027 11.514165 21 C 5.781615 4.333144 3.758427 2.409430 9.954670 22 C 7.088228 5.394850 5.043147 1.300228 8.874958 23 C 9.193345 7.252289 7.176653 2.307780 7.766708 24 C 9.304814 7.565028 7.249219 1.377644 6.863800 25 C 10.633392 8.977555 8.575961 2.459426 5.388839 26 C 11.809309 10.034612 9.737904 3.740650 4.831591 27 C 13.045132 11.337285 10.973668 4.879268 3.508944 28 C 13.220989 11.686597 11.179086 5.072663 2.596050 29 C 12.191761 10.803100 10.192257 4.226009 3.509945 30 C 10.862983 9.428873 8.851606 2.840321 4.833520 31 C 14.583489 13.095670 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331533 14.509831 34 H 5.894301 4.218079 4.477550 4.119741 11.225391 35 H 7.448498 6.903210 6.570968 5.474406 10.937312 36 H 6.026707 4.879631 4.034413 2.564796 9.715329 37 H 10.052090 8.029081 8.068971 3.350892 7.730579 38 H 11.846405 9.943388 9.782244 4.094709 5.635357 39 H 13.955862 12.175950 11.877071 5.844904 3.487276 40 H 12.514663 11.283043 10.572282 4.860806 3.489032 41 H 10.086272 8.803282 8.125970 2.466300 5.652423 42 H 3.931495 3.305284 2.069411 4.941663 12.123983 43 H 4.147419 2.789980 2.085688 5.107587 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620616 1.516421 0.000000 15 C 4.651662 4.123913 2.679835 1.556809 0.000000 16 C 5.054772 5.058658 3.892843 2.587049 1.483644 17 C 5.768387 5.749567 4.984892 3.820854 2.456186 18 C 6.323608 5.872444 5.296601 4.363461 2.818346 19 C 5.754450 4.921007 4.476762 3.858977 2.417106 20 C 4.815790 3.857227 3.150639 2.663622 1.473781 21 C 5.482138 4.792819 2.596564 1.471410 1.575565 22 C 6.616660 6.176477 3.879161 2.616942 2.673205 23 C 8.507463 8.404662 6.080720 4.784810 4.870151 24 C 8.802692 8.378492 6.030823 4.829511 4.730001 25 C 10.203439 9.648872 7.307354 6.184194 5.974193 26 C 11.285936 10.868871 8.483726 7.328112 7.195645 27 C 12.579610 12.061611 9.688006 8.579703 8.374958 28 C 12.891498 12.166951 9.866477 8.845752 8.518959 29 C 11.965874 11.099468 8.883863 7.933783 7.525708 30 C 10.599856 9.794760 7.556436 6.562999 6.190471 31 C 14.291728 13.506368 11.228323 10.243971 9.882118 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874137 4.065699 4.433473 34 H 5.149546 5.491354 4.171492 2.767695 2.225736 35 H 7.391346 6.921456 6.321634 5.349448 3.795242 36 H 5.952340 4.887297 2.759248 2.183888 2.210241 37 H 9.278938 9.327621 7.024234 5.724511 5.841906 38 H 11.210049 10.980664 8.580043 7.379470 7.366657 39 H 13.431723 13.001134 10.602643 9.474138 9.315737 40 H 12.398645 11.382400 9.272065 8.418287 7.928013 41 H 9.924904 8.984277 6.846229 5.938458 5.481045 42 H 4.144445 2.665438 1.087237 2.176438 2.903288 43 H 3.897866 3.170900 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443702 2.736066 2.361431 1.330510 0.000000 21 C 2.636337 3.729875 4.052067 3.624837 2.650159 22 C 3.092656 4.135012 4.649193 4.579704 3.878133 23 C 4.718195 5.569398 6.307005 6.611234 6.137375 24 C 4.833693 5.573191 6.001678 6.182338 5.779596 25 C 6.094664 6.660938 6.900954 7.105809 6.849904 26 C 7.172733 7.728006 8.082113 8.395401 8.157421 27 C 8.381243 8.833813 9.055024 9.369110 9.222058 28 C 8.656466 9.010101 9.005391 9.230121 9.168015 29 C 7.798022 8.124698 7.972095 8.083567 8.035575 30 C 6.483520 6.908619 6.851684 6.937806 6.793234 31 C 10.024049 10.306605 10.218826 10.447912 10.453121 32 H 5.582341 6.220308 6.902693 6.486657 5.656849 33 H 5.540255 6.146032 6.023088 4.903323 3.887683 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385026 4.368147 3.693206 2.727979 37 H 5.536809 6.330110 7.157616 7.569115 7.140505 38 H 7.225919 7.855990 8.393598 8.769927 8.468444 39 H 9.246948 9.701302 9.994752 10.366101 10.219157 40 H 8.292946 8.531373 8.197560 8.227282 8.255073 41 H 5.928130 6.327325 6.119253 6.070587 5.927825 42 H 4.310609 5.248959 5.263814 4.244435 2.945129 43 H 4.673817 5.869448 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973924 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902314 33 H 5.002885 6.454101 8.788202 8.598625 9.772775 34 H 2.964924 3.067702 4.270519 4.687960 6.036500 35 H 4.858421 5.260345 6.671356 6.278303 6.992169 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470464 3.733067 4.038157 2.675450 2.146507 42 H 2.751655 4.144000 6.479122 6.199314 7.343156 43 H 3.081658 4.108573 6.086777 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629704 12.757673 11.381153 33 H 11.050506 12.173467 12.159541 11.018949 9.769883 34 H 6.968402 8.247929 8.695379 7.980250 6.649369 35 H 8.122236 8.979010 8.848389 7.833059 6.839001 36 H 6.261117 7.325516 7.309320 6.224359 4.934107 37 H 2.912920 4.246633 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601373 9.716044 9.741269 8.657733 7.390706 43 H 8.486344 9.700922 9.954386 9.052012 7.739477 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450370 4.167248 0.000000 34 H 10.092840 5.545546 6.112551 0.000000 35 H 9.976193 7.940914 7.014268 4.185935 0.000000 36 H 8.628587 6.877396 4.862723 3.975741 5.102255 37 H 6.624867 9.745705 9.765948 4.961054 7.463608 38 H 4.587226 11.773289 11.260087 6.861051 8.498142 39 H 2.673160 14.057185 13.151622 9.032910 9.902198 40 H 2.673733 13.235329 11.204424 8.595523 7.992948 41 H 4.601417 10.754048 8.888956 6.245451 6.144778 42 H 11.049362 5.193823 2.567973 4.796048 6.230218 43 H 11.315232 4.804202 3.524013 4.760388 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610018 2.252480 0.000000 39 H 8.324508 4.699807 2.461203 0.000000 40 H 6.547599 6.332083 4.958371 4.300149 0.000000 41 H 4.131954 4.784579 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828689 10.682529 8.926440 43 H 3.233014 6.967309 8.513370 10.567603 9.494031 41 42 43 41 H 0.000000 42 H 6.576257 0.000000 43 H 7.116806 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969436290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000011 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3267 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1222 349. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000619 -0.000000179 -0.000000731 2 9 -0.000000484 0.000000148 0.000000388 3 9 -0.000000794 0.000001406 0.000000545 4 8 0.000000269 0.000000867 -0.000000717 5 1 0.000000282 0.000001244 -0.000000830 6 7 -0.000000601 0.000002807 -0.000000373 7 7 0.000000156 0.000001953 -0.000000633 8 7 -0.000000355 0.000002021 -0.000000531 9 7 0.000000150 -0.000000533 -0.000000035 10 7 0.000000345 -0.000003434 0.000000824 11 6 -0.000000253 0.000002487 -0.000000679 12 6 -0.000000404 0.000002303 -0.000000072 13 6 -0.000000139 0.000001487 -0.000000426 14 6 0.000000030 0.000001084 -0.000000332 15 6 -0.000000452 0.000000698 -0.000000009 16 6 -0.000000148 0.000000481 0.000000121 17 6 -0.000000292 0.000000396 0.000000513 18 6 -0.000000919 0.000000314 0.000000857 19 6 -0.000000756 0.000000823 0.000000898 20 6 -0.000000660 0.000000874 0.000000563 21 6 -0.000000113 0.000000402 0.000000033 22 6 0.000000268 -0.000000176 -0.000000249 23 6 0.000000706 -0.000000950 -0.000000526 24 6 0.000000418 -0.000001016 -0.000000177 25 6 0.000000418 -0.000001528 0.000000020 26 6 0.000000705 -0.000002025 -0.000000149 27 6 0.000000713 -0.000002550 -0.000000003 28 6 0.000000374 -0.000002512 0.000000447 29 6 0.000000086 -0.000002046 0.000000606 30 6 0.000000115 -0.000001525 0.000000426 31 6 0.000000357 -0.000003011 0.000000702 32 1 -0.000000109 0.000002656 -0.000000852 33 1 -0.000000739 0.000002413 0.000000011 34 1 0.000000082 0.000000436 -0.000000232 35 1 -0.000000951 0.000000145 0.000001189 36 1 -0.000000223 0.000000444 0.000000081 37 1 0.000000931 -0.000001244 -0.000000767 38 1 0.000000963 -0.000001998 -0.000000503 39 1 0.000000932 -0.000002877 -0.000000125 40 1 -0.000000164 -0.000002053 0.000000955 41 1 -0.000000139 -0.000001194 0.000000594 42 1 -0.000000333 0.000001464 -0.000000114 43 1 0.000000110 0.000001499 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000037 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= 1.14D-11 DEPred=-1.02D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.42668210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 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2.09681 A7 2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 -0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 -0.00000 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0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.106995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602483 5.320579 7.275789 2 9 0 -1.119144 7.952057 3.828794 3 9 0 3.884877 9.618820 3.853090 4 8 0 3.103382 5.632186 4.900493 5 1 0 3.261702 5.388479 3.966743 6 7 0 5.284380 7.423984 0.958192 7 7 0 4.383083 6.024206 2.473707 8 7 0 4.961323 7.076808 3.091393 9 7 0 2.044159 7.546157 8.476812 10 7 0 -0.357445 9.391266 15.466278 11 6 0 4.599610 6.279317 1.195774 12 6 0 5.489937 7.900227 2.173459 13 6 0 4.931848 7.178725 4.542062 14 6 0 3.527091 6.935591 5.058858 15 6 0 2.413301 8.014041 4.917161 16 6 0 1.054582 7.524858 4.576898 17 6 0 0.110761 8.382461 4.145527 18 6 0 0.345756 9.813714 4.261793 19 6 0 1.634904 10.188170 4.203248 20 6 0 2.660084 9.353692 4.354611 21 6 0 3.056717 7.588220 6.290877 22 6 0 2.273421 6.928334 7.355952 23 6 0 0.972427 5.537703 8.855437 24 6 0 1.307094 6.770669 9.344716 25 6 0 0.949169 7.317499 10.667129 26 6 0 0.335775 6.520314 11.642491 27 6 0 -0.003970 7.049136 12.877423 28 6 0 0.273116 8.393231 13.154181 29 6 0 0.890713 9.198544 12.191424 30 6 0 1.224846 8.659433 10.958097 31 6 0 -0.076173 8.946297 14.435023 32 1 0 4.250939 5.616879 0.416928 33 1 0 5.997888 8.817135 2.434969 34 1 0 0.823172 6.473141 4.691301 35 1 0 -0.477157 10.450454 4.580987 36 1 0 3.682837 8.380602 6.688903 37 1 0 0.394892 4.755521 9.325783 38 1 0 0.127486 5.474630 11.443586 39 1 0 -0.477798 6.429090 13.629944 40 1 0 1.103572 10.238299 12.413197 41 1 0 1.702974 9.273225 10.204090 42 1 0 5.311362 8.158845 4.820304 43 1 0 5.575022 6.403460 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949711 5.274363 0.000000 4 O 2.826982 4.935592 4.195359 0.000000 5 H 3.702351 5.077674 4.277505 0.977930 0.000000 6 N 7.608726 7.037352 3.893116 4.848611 4.157630 7 N 5.593462 5.985597 3.882288 2.771391 1.972511 8 N 5.645823 6.187237 2.863695 2.968454 2.550569 9 N 2.567242 5.636959 5.391009 4.192290 5.145746 10 N 9.353926 11.750853 12.365889 11.736431 12.702749 11 C 6.846059 6.514215 4.327176 4.047520 3.203413 12 C 6.913802 6.813425 2.889800 4.275087 3.806544 13 C 4.691550 6.141766 2.743154 2.421475 2.515026 14 C 3.350696 4.912612 2.963377 1.379664 1.912250 15 C 3.670870 3.696830 2.423447 2.479864 2.918331 16 C 3.527471 2.338214 3.594321 2.807936 3.131738 17 C 4.625895 1.340982 3.982217 4.133978 4.350210 18 C 5.554439 2.408149 3.567969 5.049517 5.307778 19 C 5.756301 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861280 3.279023 2.400294 3.206630 22 C 1.743978 4.999835 4.701653 2.897950 3.851570 23 C 1.714468 5.955746 7.082468 4.493492 5.400220 24 C 2.543713 6.140660 6.701857 4.926856 5.886726 25 C 3.989449 7.172407 7.768242 6.382398 7.346027 26 C 4.702340 8.075923 9.103385 7.341863 8.292117 27 C 6.078397 9.161690 10.157016 8.677257 9.634449 28 C 6.764902 9.439061 10.052719 9.151892 10.117766 29 C 6.301484 8.690618 8.869580 8.412639 9.369288 30 C 4.984973 7.538013 7.647046 7.027638 7.982917 31 C 8.198680 10.703663 11.318988 10.583013 11.549215 32 H 7.358402 6.777291 5.287414 4.628118 3.692146 33 H 7.414784 7.303646 2.668068 4.959927 4.646367 34 H 2.935184 2.589151 4.468996 2.439329 2.765484 35 H 6.156499 2.686992 4.499865 6.011493 6.322970 36 H 3.746471 5.605613 3.100942 3.329860 4.066978 37 H 2.445413 6.536592 8.110612 5.261906 6.110527 38 H 4.423786 8.104122 9.429100 7.189773 8.107645 39 H 6.777289 9.939482 11.171131 9.469066 10.413654 40 H 7.129225 9.157475 9.021908 9.036384 9.976015 41 H 4.920209 7.096072 6.724234 6.583802 7.511683 42 H 5.276452 6.509782 2.258737 3.356428 3.550296 43 H 4.720332 6.964685 3.799633 2.590052 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188016 6.619983 6.142709 0.000000 10 N 15.690282 14.234346 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192428 14.598429 13 C 3.609509 2.431491 1.454543 4.894488 12.337360 14 C 4.487990 2.871646 2.438828 3.775485 11.376922 15 C 4.925921 3.716174 3.271735 3.609196 10.993528 16 C 5.567441 4.213584 4.203582 4.023561 11.138038 17 C 6.151757 5.158400 5.132630 4.816375 11.375250 18 C 6.404264 5.818732 5.492172 5.078658 11.234475 19 C 5.611576 5.280379 4.688482 5.040940 11.465617 20 C 4.705992 4.194282 3.475000 4.543026 11.514167 21 C 5.781608 4.333149 3.758426 2.409430 9.954670 22 C 7.088221 5.394853 5.043146 1.300228 8.874958 23 C 9.193338 7.252292 7.176652 2.307781 7.766707 24 C 9.304806 7.565030 7.249218 1.377644 6.863799 25 C 10.633384 8.977558 8.575960 2.459426 5.388838 26 C 11.809299 10.034611 9.737898 3.740648 4.831591 27 C 13.045123 11.337285 10.973663 4.879266 3.508944 28 C 13.220981 11.686600 11.179085 5.072663 2.596050 29 C 12.191754 10.803106 10.192262 4.226011 3.509944 30 C 10.862977 9.428880 8.851610 2.840323 4.833520 31 C 14.583482 13.095673 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129342 7.331523 14.509821 34 H 5.894283 4.218084 4.477545 4.119741 11.225393 35 H 7.448454 6.903204 6.570955 5.474434 10.937357 36 H 6.026700 4.879634 4.034413 2.564797 9.715330 37 H 10.052083 8.029083 8.068970 3.350892 7.730577 38 H 11.846393 9.943383 9.782233 4.094705 5.635358 39 H 13.955852 12.175948 11.877063 5.844901 3.487277 40 H 12.514658 11.283051 10.572289 4.860809 3.489032 41 H 10.086267 8.803291 8.125980 2.466305 5.652423 42 H 3.931496 3.305284 2.069411 4.941666 12.123985 43 H 4.147423 2.789972 2.085687 5.107590 12.423521 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620610 1.516422 0.000000 15 C 4.651659 4.123899 2.679837 1.556811 0.000000 16 C 5.054760 5.058636 3.892841 2.587048 1.483643 17 C 5.768364 5.749534 4.984887 3.820853 2.456185 18 C 6.323584 5.872408 5.296599 4.363461 2.818346 19 C 5.754434 4.920976 4.476761 3.858978 2.417108 20 C 4.815786 3.857208 3.150639 2.663621 1.473780 21 C 5.482136 4.792812 2.596566 1.471410 1.575565 22 C 6.616658 6.176470 3.879163 2.616941 2.673206 23 C 8.507460 8.404656 6.080721 4.784810 4.870152 24 C 8.802690 8.378485 6.030824 4.829510 4.730002 25 C 10.203436 9.648865 7.307355 6.184193 5.974194 26 C 11.285932 10.868860 8.483719 7.328109 7.195651 27 C 12.579606 12.061601 9.687999 8.579700 8.374964 28 C 12.891496 12.166944 9.866478 8.845751 8.518960 29 C 11.965873 11.099465 8.883872 7.933785 7.525705 30 C 10.599856 9.794758 7.556446 6.563002 6.190466 31 C 14.291726 13.506361 11.228324 10.243970 9.882119 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065691 4.433452 34 H 5.149539 5.491338 4.171491 2.767694 2.225735 35 H 7.391320 6.921421 6.321634 5.349450 3.795243 36 H 5.952339 4.887291 2.759250 2.183887 2.210240 37 H 9.278936 9.327615 7.024234 5.724511 5.841907 38 H 11.210043 10.980649 8.580027 7.379463 7.366667 39 H 13.431719 13.001121 10.602632 9.474133 9.315745 40 H 12.398645 11.382400 9.272079 8.418291 7.928006 41 H 9.924905 8.984278 6.846248 5.938463 5.481034 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897863 3.170907 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751295 2.363669 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052076 3.624844 2.650158 22 C 3.092661 4.135023 4.649208 4.579714 3.878133 23 C 4.718201 5.569414 6.307024 6.611247 6.137377 24 C 4.833699 5.573209 6.001700 6.182352 5.779597 25 C 6.094672 6.660959 6.900980 7.105825 6.849905 26 C 7.172753 7.728046 8.082158 8.395430 8.157428 27 C 8.381262 8.833852 9.055069 9.369139 9.222065 28 C 8.656474 9.010123 9.005421 9.230140 9.168017 29 C 7.798018 8.124702 7.972105 8.083572 8.035570 30 C 6.483514 6.908619 6.851690 6.937808 6.793227 31 C 10.024057 10.306628 10.218857 10.447931 10.453123 32 H 5.582332 6.220287 6.902671 6.486645 5.656848 33 H 5.540227 6.145992 6.023044 4.903282 3.887654 34 H 1.082934 2.109717 3.401740 3.833869 3.432955 35 H 3.302325 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368156 3.693212 2.727976 37 H 5.536815 6.330125 7.157634 7.569126 7.140506 38 H 7.225949 7.856044 8.393655 8.769964 8.468456 39 H 9.246974 9.701352 9.994807 10.366137 10.219168 40 H 8.292933 8.531365 8.197557 8.227277 8.255063 41 H 5.928110 6.327305 6.119237 6.070574 5.927810 42 H 4.310611 5.248961 5.263818 4.244439 2.945133 43 H 4.673814 5.869443 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097845 4.721797 3.022999 2.507171 1.401102 27 C 7.282925 5.973922 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207905 4.267767 2.792789 29 C 6.488541 5.517928 4.953509 3.764532 2.421822 30 C 5.127006 4.131787 3.772280 2.485396 1.400516 31 C 8.830995 7.726967 6.621923 5.705962 4.230996 32 H 6.309962 7.333522 9.053360 9.471159 10.902313 33 H 5.002874 6.454091 8.788193 8.598615 9.772765 34 H 2.964922 3.067701 4.270521 4.687961 6.036501 35 H 4.858433 5.260365 6.671382 6.278335 6.992206 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944514 38 H 6.292699 4.840149 2.723310 2.734309 2.161994 39 H 8.227896 6.868874 5.068890 4.654642 3.406431 40 H 6.951295 6.156309 5.896649 4.634809 3.406415 41 H 4.470469 3.733070 4.038155 2.675450 2.146507 42 H 2.751659 4.144002 6.479123 6.199315 7.343158 43 H 3.081662 4.108575 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923001 13.244604 13.629703 12.757672 11.381152 33 H 11.050492 12.173453 12.159532 11.018944 9.769878 34 H 6.968416 8.247941 8.695381 7.980240 6.649357 35 H 8.122296 8.979071 8.848431 7.833077 6.839014 36 H 6.261112 7.325511 7.309320 6.224365 4.934114 37 H 2.912923 4.246635 5.282460 5.310197 4.312053 38 H 1.084621 2.133598 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873880 3.394396 2.148219 1.083456 42 H 8.601366 9.716037 9.741271 8.657744 7.390718 43 H 8.486332 9.700913 9.954389 9.052028 7.739495 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450360 4.167248 0.000000 34 H 10.092841 5.545541 6.112530 0.000000 35 H 9.976237 7.940889 7.014224 4.185934 0.000000 36 H 8.628588 6.877396 4.862714 3.975739 5.102269 37 H 6.624865 9.745703 9.765940 4.961055 7.463633 38 H 4.587227 11.773286 11.260069 6.861075 8.498216 39 H 2.673161 14.057184 13.151606 9.032929 9.902272 40 H 2.673733 13.235328 11.204422 8.595506 7.992949 41 H 4.601417 10.754047 8.888956 6.245428 6.144764 42 H 11.049364 5.193823 2.567973 4.796049 6.230225 43 H 11.315235 4.804197 3.524025 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610007 2.252490 0.000000 39 H 8.324501 4.699811 2.461204 0.000000 40 H 6.547609 6.332078 4.958371 4.300149 0.000000 41 H 4.131969 4.784574 4.295095 4.957958 2.484111 42 H 2.488561 7.486898 8.828672 10.682518 8.926458 43 H 3.233020 6.967310 8.513346 10.567586 9.494056 41 42 43 41 H 0.000000 42 H 6.576280 0.000000 43 H 7.116837 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970334272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000030 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 398. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3219 3039. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 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 0.000000567 -0.000000411 -0.000000663 2 9 -0.000000149 0.000000225 0.000000523 3 9 -0.000000619 0.000001520 0.000000331 4 8 0.000000364 0.000001002 -0.000000750 5 1 0.000000278 0.000001213 -0.000000842 6 7 -0.000000333 0.000002586 -0.000000304 7 7 -0.000000380 0.000002053 -0.000000843 8 7 -0.000000033 0.000001819 -0.000000227 9 7 0.000000105 -0.000000551 0.000000157 10 7 0.000000352 -0.000003448 0.000000787 11 6 -0.000000084 0.000002564 -0.000000598 12 6 -0.000000703 0.000002516 -0.000000493 13 6 -0.000000161 0.000001465 -0.000000300 14 6 -0.000000061 0.000000756 -0.000000302 15 6 -0.000000019 0.000000609 0.000000279 16 6 -0.000000427 0.000000517 -0.000000061 17 6 -0.000000683 0.000000533 0.000000323 18 6 -0.000000568 0.000000500 0.000000994 19 6 -0.000001356 0.000000703 0.000000930 20 6 -0.000000806 0.000001070 0.000000584 21 6 0.000000054 0.000000469 -0.000000255 22 6 0.000000126 -0.000000106 -0.000000172 23 6 0.000000744 -0.000000855 -0.000000596 24 6 0.000000456 -0.000000982 -0.000000238 25 6 0.000000433 -0.000001529 0.000000025 26 6 0.000000746 -0.000001964 -0.000000306 27 6 0.000000638 -0.000002510 0.000000019 28 6 0.000000398 -0.000002563 0.000000370 29 6 0.000000148 -0.000002023 0.000000641 30 6 0.000000118 -0.000001718 0.000000378 31 6 0.000000298 -0.000002948 0.000000880 32 1 -0.000000113 0.000002639 -0.000000821 33 1 -0.000000688 0.000002466 0.000000101 34 1 0.000000067 0.000000237 -0.000000239 35 1 -0.000000849 -0.000000006 0.000001149 36 1 -0.000000205 0.000000503 0.000000175 37 1 0.000000949 -0.000001214 -0.000000774 38 1 0.000000914 -0.000001976 -0.000000520 39 1 0.000000866 -0.000002838 -0.000000118 40 1 -0.000000123 -0.000002074 0.000001011 41 1 -0.000000070 -0.000001213 0.000000591 42 1 -0.000000345 0.000001499 -0.000000096 43 1 0.000000151 0.000001462 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000089 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 DE= -9.09D-12 DEPred=-1.11D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.34197485D-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: 0.27964 0.72036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 0.00000 3.29564 R2 3.23987 -0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 -0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 0.00000 2.49697 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 0.00000 2.74869 R13 2.45707 0.00000 -0.00000 0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 0.00000 -0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 -0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 0.00000 2.78504 R25 2.97739 -0.00000 -0.00000 0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 -0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 0.00000 2.74968 R29 2.53924 -0.00000 -0.00000 0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 -0.00000 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-0.00110 D109 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 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 0.000017 0.000004 NO Predicted change in Energy=-3.417507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602492 5.320577 7.275790 2 9 0 -1.119154 7.952046 3.828813 3 9 0 3.884859 9.618820 3.853069 4 8 0 3.103389 5.632186 4.900493 5 1 0 3.261707 5.388480 3.966742 6 7 0 5.284395 7.423980 0.958190 7 7 0 4.383081 6.024213 2.473705 8 7 0 4.961325 7.076813 3.091391 9 7 0 2.044160 7.546157 8.476810 10 7 0 -0.357447 9.391270 15.466275 11 6 0 4.599617 6.279318 1.195773 12 6 0 5.489948 7.900226 2.173456 13 6 0 4.931847 7.178734 4.542060 14 6 0 3.527091 6.935593 5.058855 15 6 0 2.413298 8.014038 4.917158 16 6 0 1.054579 7.524851 4.576901 17 6 0 0.110751 8.382452 4.145540 18 6 0 0.345742 9.813706 4.261809 19 6 0 1.634889 10.188165 4.203254 20 6 0 2.660073 9.353690 4.354606 21 6 0 3.056717 7.588222 6.290875 22 6 0 2.273424 6.928335 7.355951 23 6 0 0.972435 5.537701 8.855437 24 6 0 1.307097 6.770669 9.344715 25 6 0 0.949171 7.317500 10.667128 26 6 0 0.335750 6.520323 11.642479 27 6 0 -0.003995 7.049145 12.877411 28 6 0 0.273116 8.393233 13.154178 29 6 0 0.890739 9.198538 12.191431 30 6 0 1.224872 8.659426 10.958105 31 6 0 -0.076174 8.946300 14.435020 32 1 0 4.250946 5.616880 0.416928 33 1 0 5.997903 8.817132 2.434967 34 1 0 0.823174 6.473132 4.691301 35 1 0 -0.477170 10.450442 4.581011 36 1 0 3.682834 8.380606 6.688900 37 1 0 0.394904 4.755517 9.325785 38 1 0 0.127439 5.474644 11.443566 39 1 0 -0.477844 6.429106 13.629924 40 1 0 1.103617 10.238288 12.413212 41 1 0 1.703020 9.273213 10.204105 42 1 0 5.311355 8.158857 4.820299 43 1 0 5.575026 6.403475 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119924 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826982 4.935596 4.195360 0.000000 5 H 3.702351 5.077680 4.277501 0.977930 0.000000 6 N 7.608731 7.037383 3.893115 4.848614 4.157633 7 N 5.593460 5.985603 3.882277 2.771389 1.972510 8 N 5.645823 6.187249 2.863692 2.968455 2.550571 9 N 2.567242 5.636947 5.391019 4.192290 5.145746 10 N 9.353927 11.750833 12.365900 11.736432 12.702750 11 C 6.846061 6.514235 4.327167 4.047521 3.203415 12 C 6.913806 6.813451 2.889805 4.275090 3.806547 13 C 4.691549 6.141770 2.743157 2.421476 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918329 16 C 3.527468 2.338213 3.594319 2.807938 3.131739 17 C 4.625888 1.340982 3.982214 4.133981 4.350214 18 C 5.554431 2.408150 3.567968 5.049519 5.307781 19 C 5.756296 3.567238 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861276 3.279031 2.400295 3.206630 22 C 1.743979 4.999827 4.701661 2.897950 3.851570 23 C 1.714468 5.955732 7.082474 4.493493 5.400220 24 C 2.543713 6.140644 6.701865 4.926857 5.886726 25 C 3.989449 7.172389 7.768252 6.382399 7.346027 26 C 4.702340 8.075887 9.103393 7.341866 8.292119 27 C 6.078397 9.161655 10.157025 8.677260 9.634451 28 C 6.764903 9.439041 10.052730 9.151893 10.117767 29 C 6.301485 8.690615 8.869593 8.412638 9.369287 30 C 4.984973 7.538013 7.647059 7.027637 7.982916 31 C 8.198681 10.703643 11.318999 10.583014 11.549215 32 H 7.358403 6.777310 5.287402 4.628118 3.692146 33 H 7.414790 7.303676 2.668084 4.959931 4.646371 34 H 2.935183 2.589152 4.468993 2.439330 2.765484 35 H 6.156487 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605609 3.100956 3.329860 4.066978 37 H 2.445412 6.536579 8.110618 5.261906 6.110527 38 H 4.423786 8.104071 9.429106 7.189778 8.107648 39 H 6.777289 9.939436 11.171139 9.469069 10.413656 40 H 7.129226 9.157484 9.021922 9.036382 9.976013 41 H 4.920210 7.096090 6.724249 6.583799 7.511681 42 H 5.276451 6.509782 2.258742 3.356429 3.550297 43 H 4.720333 6.964690 3.799637 2.590054 2.717229 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619980 6.142709 0.000000 10 N 15.690288 14.234344 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424135 12 C 1.321338 2.198802 1.341661 7.192433 14.598433 13 C 3.609509 2.431492 1.454543 4.894487 12.337359 14 C 4.487994 2.871643 2.438829 3.775485 11.376923 15 C 4.925931 3.716169 3.271736 3.609196 10.993528 16 C 5.567458 4.213583 4.203588 4.023557 11.138034 17 C 6.151784 5.158403 5.132640 4.816364 11.375235 18 C 6.404293 5.818735 5.492182 5.078645 11.234455 19 C 5.611599 5.280378 4.688489 5.040931 11.465604 20 C 4.706005 4.194277 3.475002 4.543027 11.514166 21 C 5.781613 4.333146 3.758426 2.409430 9.954670 22 C 7.088226 5.394850 5.043147 1.300228 8.874959 23 C 9.193343 7.252290 7.176652 2.307780 7.766708 24 C 9.304811 7.565028 7.249219 1.377644 6.863800 25 C 10.633390 8.977556 8.575961 2.459426 5.388839 26 C 11.809306 10.034612 9.737902 3.740650 4.831591 27 C 13.045129 11.337285 10.973667 4.879267 3.508944 28 C 13.220987 11.686598 11.179086 5.072663 2.596050 29 C 12.191759 10.803102 10.192258 4.226009 3.509945 30 C 10.862981 9.428875 8.851607 2.840321 4.833521 31 C 14.583487 13.095671 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331530 14.509828 34 H 5.894296 4.218080 4.477548 4.119741 11.225393 35 H 7.448485 6.903208 6.570964 5.474415 10.937328 36 H 6.026705 4.879632 4.034413 2.564796 9.715329 37 H 10.052087 8.029081 8.068971 3.350892 7.730579 38 H 11.846401 9.943386 9.782241 4.094707 5.635358 39 H 13.955859 12.175950 11.877069 5.844903 3.487277 40 H 12.514661 11.283045 10.572283 4.860807 3.489032 41 H 10.086270 8.803284 8.125972 2.466302 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123983 43 H 4.147420 2.789978 2.085687 5.107588 12.423518 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516421 0.000000 15 C 4.651661 4.123909 2.679836 1.556810 0.000000 16 C 5.054768 5.058652 3.892842 2.587049 1.483644 17 C 5.768380 5.749557 4.984890 3.820854 2.456185 18 C 6.323601 5.872433 5.296600 4.363461 2.818346 19 C 5.754445 4.920998 4.476762 3.858977 2.417107 20 C 4.815788 3.857222 3.150639 2.663621 1.473781 21 C 5.482137 4.792817 2.596565 1.471410 1.575565 22 C 6.616660 6.176475 3.879162 2.616941 2.673205 23 C 8.507461 8.404660 6.080720 4.784810 4.870151 24 C 8.802691 8.378490 6.030823 4.829510 4.730001 25 C 10.203438 9.648869 7.307354 6.184194 5.974193 26 C 11.285934 10.868867 8.483724 7.328111 7.195647 27 C 12.579608 12.061608 9.688004 8.579702 8.374960 28 C 12.891497 12.166949 9.866477 8.845752 8.518959 29 C 11.965873 11.099467 8.883865 7.933783 7.525708 30 C 10.599856 9.794759 7.556438 6.563000 6.190470 31 C 14.291727 13.506366 11.228323 10.243970 9.882119 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874137 4.065697 4.433467 34 H 5.149544 5.491349 4.171491 2.767695 2.225735 35 H 7.391338 6.921446 6.321634 5.349449 3.795242 36 H 5.952340 4.887296 2.759249 2.183888 2.210241 37 H 9.278937 9.327619 7.024234 5.724510 5.841906 38 H 11.210047 10.980660 8.580038 7.379468 7.366660 39 H 13.431722 13.001130 10.602640 9.474136 9.315739 40 H 12.398644 11.382399 9.272068 8.418288 7.928012 41 H 9.924904 8.984277 6.846234 5.938459 5.481042 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897865 3.170902 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729876 4.052070 3.624839 2.650159 22 C 3.092658 4.135015 4.649198 4.579707 3.878133 23 C 4.718197 5.569402 6.307010 6.611238 6.137375 24 C 4.833695 5.573196 6.001684 6.182342 5.779596 25 C 6.094667 6.660945 6.900962 7.105814 6.849904 26 C 7.172739 7.728018 8.082126 8.395409 8.157423 27 C 8.381249 8.833825 9.055038 9.369119 9.222060 28 C 8.656469 9.010108 9.005401 9.230127 9.168016 29 C 7.798022 8.124700 7.972099 8.083570 8.035574 30 C 6.483519 6.908620 6.851687 6.937807 6.793232 31 C 10.024052 10.306613 10.218837 10.447918 10.453122 32 H 5.582338 6.220302 6.902687 6.486653 5.656849 33 H 5.540247 6.146020 6.023075 4.903311 3.887675 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385027 4.368149 3.693208 2.727978 37 H 5.536811 6.330114 7.157621 7.569118 7.140505 38 H 7.225927 7.856006 8.393614 8.769938 8.468447 39 H 9.246956 9.701317 9.994768 10.366112 10.219161 40 H 8.292943 8.531372 8.197561 8.227282 8.255071 41 H 5.928125 6.327321 6.119249 6.070584 5.927821 42 H 4.310609 5.248959 5.263815 4.244436 2.945130 43 H 4.673816 5.869446 6.282770 5.516589 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721798 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127004 4.131786 3.772281 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333522 9.053361 9.471160 10.902313 33 H 5.002882 6.454098 8.788199 8.598622 9.772772 34 H 2.964924 3.067702 4.270520 4.687960 6.036500 35 H 4.858425 5.260351 6.671364 6.278313 6.992180 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951292 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751656 4.144001 6.479123 6.199314 7.343156 43 H 3.081659 4.108574 6.086777 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757673 11.381153 33 H 11.050502 12.173463 12.159539 11.018947 9.769882 34 H 6.968406 8.247933 8.695380 7.980248 6.649366 35 H 8.122253 8.979029 8.848403 7.833066 6.839006 36 H 6.261116 7.325515 7.309320 6.224360 4.934109 37 H 2.912921 4.246634 5.282462 5.310200 4.312055 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716042 9.741270 8.657735 7.390709 43 H 8.486340 9.700919 9.954387 9.052016 7.739482 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450367 4.167248 0.000000 34 H 10.092841 5.545544 6.112545 0.000000 35 H 9.976208 7.940907 7.014255 4.185935 0.000000 36 H 8.628587 6.877396 4.862721 3.975741 5.102259 37 H 6.624867 9.745704 9.765946 4.961054 7.463615 38 H 4.587227 11.773288 11.260082 6.861058 8.498163 39 H 2.673161 14.057185 13.151617 9.032915 9.902220 40 H 2.673733 13.235329 11.204423 8.595519 7.992950 41 H 4.601418 10.754048 8.888956 6.245445 6.144776 42 H 11.049362 5.193823 2.567973 4.796048 6.230220 43 H 11.315232 4.804200 3.524016 4.760387 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610015 2.252483 0.000000 39 H 8.324506 4.699808 2.461204 0.000000 40 H 6.547601 6.332081 4.958371 4.300149 0.000000 41 H 4.131958 4.784578 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828684 10.682526 8.926445 43 H 3.233015 6.967309 8.513364 10.567598 9.494038 41 42 43 41 H 0.000000 42 H 6.576263 0.000000 43 H 7.116814 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969818644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000021 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1796 1302. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000615 -0.000000252 -0.000000699 2 9 -0.000000433 0.000000176 0.000000405 3 9 -0.000000888 0.000001421 0.000000548 4 8 0.000000293 0.000000858 -0.000000731 5 1 0.000000282 0.000001240 -0.000000823 6 7 -0.000000531 0.000002731 -0.000000370 7 7 0.000000012 0.000002056 -0.000000691 8 7 -0.000000207 0.000001929 -0.000000438 9 7 0.000000155 -0.000000569 0.000000013 10 7 0.000000348 -0.000003436 0.000000831 11 6 -0.000000197 0.000002473 -0.000000676 12 6 -0.000000575 0.000002382 -0.000000146 13 6 -0.000000057 0.000001464 -0.000000441 14 6 0.000000012 0.000000982 -0.000000366 15 6 -0.000000371 0.000000779 0.000000065 16 6 -0.000000152 0.000000474 0.000000118 17 6 -0.000000425 0.000000311 0.000000478 18 6 -0.000000838 0.000000428 0.000000857 19 6 -0.000000719 0.000000712 0.000000911 20 6 -0.000000659 0.000000993 0.000000492 21 6 -0.000000083 0.000000435 -0.000000023 22 6 0.000000206 -0.000000127 -0.000000239 23 6 0.000000695 -0.000000908 -0.000000538 24 6 0.000000429 -0.000001006 -0.000000173 25 6 0.000000422 -0.000001535 0.000000020 26 6 0.000000741 -0.000001992 -0.000000199 27 6 0.000000701 -0.000002549 0.000000018 28 6 0.000000385 -0.000002531 0.000000418 29 6 0.000000095 -0.000002026 0.000000598 30 6 0.000000087 -0.000001590 0.000000429 31 6 0.000000345 -0.000003006 0.000000699 32 1 -0.000000110 0.000002649 -0.000000845 33 1 -0.000000732 0.000002436 0.000000038 34 1 0.000000070 0.000000405 -0.000000239 35 1 -0.000000987 0.000000135 0.000001195 36 1 -0.000000217 0.000000455 0.000000112 37 1 0.000000933 -0.000001240 -0.000000766 38 1 0.000000967 -0.000001999 -0.000000492 39 1 0.000000934 -0.000002868 -0.000000116 40 1 -0.000000173 -0.000002058 0.000000968 41 1 -0.000000139 -0.000001189 0.000000596 42 1 -0.000000345 0.000001464 -0.000000102 43 1 0.000000108 0.000001493 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000030 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= -1.46D-11 DEPred=-3.42D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.75420406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72958 0.27042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 -0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.852555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602488 5.320578 7.275789 2 9 0 -1.119152 7.952050 3.828808 3 9 0 3.884863 9.618820 3.853072 4 8 0 3.103386 5.632186 4.900493 5 1 0 3.261706 5.388480 3.966742 6 7 0 5.284394 7.423979 0.958191 7 7 0 4.383082 6.024210 2.473706 8 7 0 4.961325 7.076811 3.091392 9 7 0 2.044158 7.546158 8.476810 10 7 0 -0.357444 9.391268 15.466277 11 6 0 4.599618 6.279316 1.195774 12 6 0 5.489946 7.900225 2.173458 13 6 0 4.931847 7.178732 4.542061 14 6 0 3.527090 6.935593 5.058856 15 6 0 2.413298 8.014039 4.917158 16 6 0 1.054579 7.524853 4.576899 17 6 0 0.110753 8.382456 4.145536 18 6 0 0.345746 9.813709 4.261805 19 6 0 1.634893 10.188167 4.203252 20 6 0 2.660076 9.353691 4.354606 21 6 0 3.056716 7.588222 6.290875 22 6 0 2.273422 6.928335 7.355951 23 6 0 0.972431 5.537702 8.855436 24 6 0 1.307095 6.770669 9.344715 25 6 0 0.949170 7.317500 10.667128 26 6 0 0.335758 6.520320 11.642483 27 6 0 -0.003986 7.049142 12.877415 28 6 0 0.273117 8.393232 13.154180 29 6 0 0.890731 9.198540 12.191429 30 6 0 1.224863 8.659429 10.958103 31 6 0 -0.076172 8.946298 14.435022 32 1 0 4.250948 5.616877 0.416929 33 1 0 5.997900 8.817132 2.434968 34 1 0 0.823173 6.473135 4.691299 35 1 0 -0.477167 10.450446 4.581006 36 1 0 3.682834 8.380606 6.688901 37 1 0 0.394899 4.755519 9.325784 38 1 0 0.127455 5.474639 11.443572 39 1 0 -0.477828 6.429100 13.629931 40 1 0 1.103603 10.238292 12.413207 41 1 0 1.703004 9.273217 10.204100 42 1 0 5.311357 8.158854 4.820300 43 1 0 5.575025 6.403471 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119926 0.000000 3 F 5.949715 5.274360 0.000000 4 O 2.826982 4.935596 4.195360 0.000000 5 H 3.702351 5.077680 4.277502 0.977930 0.000000 6 N 7.608730 7.037378 3.893116 4.848614 4.157632 7 N 5.593461 5.985603 3.882279 2.771389 1.972510 8 N 5.645823 6.187247 2.863693 2.968455 2.550570 9 N 2.567242 5.636950 5.391018 4.192290 5.145747 10 N 9.353926 11.750840 12.365900 11.736432 12.702750 11 C 6.846061 6.514233 4.327169 4.047521 3.203415 12 C 6.913805 6.813446 2.889804 4.275089 3.806546 13 C 4.691550 6.141770 2.743158 2.421475 2.515028 14 C 3.350696 4.912613 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918330 16 C 3.527469 2.338213 3.594319 2.807937 3.131739 17 C 4.625889 1.340982 3.982215 4.133981 4.350214 18 C 5.554433 2.408150 3.567968 5.049519 5.307781 19 C 5.756296 3.567238 2.347157 4.837311 5.073407 20 C 5.090953 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743979 4.999828 4.701660 2.897950 3.851570 23 C 1.714468 5.955736 7.082473 4.493493 5.400220 24 C 2.543713 6.140649 6.701865 4.926857 5.886726 25 C 3.989449 7.172394 7.768251 6.382399 7.346027 26 C 4.702340 8.075898 9.103393 7.341865 8.292118 27 C 6.078397 9.161667 10.157025 8.677259 9.634450 28 C 6.764902 9.439047 10.052730 9.151893 10.117767 29 C 6.301484 8.690616 8.869592 8.412638 9.369288 30 C 4.984973 7.538012 7.647057 7.027637 7.982916 31 C 8.198680 10.703649 11.318999 10.583014 11.549215 32 H 7.358403 6.777309 5.287405 4.628118 3.692146 33 H 7.414789 7.303669 2.668080 4.959930 4.646370 34 H 2.935184 2.589152 4.468994 2.439330 2.765484 35 H 6.156489 2.686992 4.499865 6.011494 6.322973 36 H 3.746471 5.605609 3.100954 3.329860 4.066978 37 H 2.445412 6.536582 8.110617 5.261906 6.110527 38 H 4.423785 8.104087 9.429106 7.189776 8.107647 39 H 6.777289 9.939451 11.171139 9.469068 10.413655 40 H 7.129226 9.157481 9.021921 9.036383 9.976014 41 H 4.920210 7.096083 6.724247 6.583800 7.511682 42 H 5.276452 6.509782 2.258742 3.356429 3.550296 43 H 4.720332 6.964689 3.799637 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188021 6.619981 6.142709 0.000000 10 N 15.690287 14.234345 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192432 14.598433 13 C 3.609509 2.431492 1.454543 4.894487 12.337359 14 C 4.487993 2.871644 2.438829 3.775485 11.376923 15 C 4.925929 3.716171 3.271736 3.609197 10.993529 16 C 5.567455 4.213583 4.203587 4.023559 11.138037 17 C 6.151780 5.158404 5.132638 4.816367 11.375240 18 C 6.404289 5.818736 5.492181 5.078648 11.234461 19 C 5.611596 5.280380 4.688488 5.040933 11.465609 20 C 4.706003 4.194279 3.475002 4.543027 11.514168 21 C 5.781612 4.333146 3.758427 2.409430 9.954671 22 C 7.088225 5.394851 5.043147 1.300228 8.874959 23 C 9.193342 7.252290 7.176652 2.307781 7.766708 24 C 9.304811 7.565029 7.249219 1.377644 6.863800 25 C 10.633389 8.977556 8.575961 2.459426 5.388839 26 C 11.809305 10.034611 9.737900 3.740649 4.831591 27 C 13.045128 11.337284 10.973665 4.879267 3.508945 28 C 13.220986 11.686599 11.179086 5.072663 2.596050 29 C 12.191759 10.803103 10.192259 4.226010 3.509945 30 C 10.862981 9.428876 8.851608 2.840322 4.833521 31 C 14.583487 13.095672 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331529 14.509826 34 H 5.894293 4.218081 4.477548 4.119742 11.225395 35 H 7.448481 6.903209 6.570963 5.474419 10.937336 36 H 6.026704 4.879632 4.034413 2.564796 9.715329 37 H 10.052086 8.029082 8.068971 3.350892 7.730578 38 H 11.846399 9.943385 9.782238 4.094706 5.635358 39 H 13.955858 12.175949 11.877067 5.844902 3.487277 40 H 12.514662 11.283047 10.572286 4.860808 3.489032 41 H 10.086271 8.803286 8.125975 2.466303 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123983 43 H 4.147420 2.789977 2.085687 5.107587 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620613 1.516421 0.000000 15 C 4.651661 4.123907 2.679836 1.556810 0.000000 16 C 5.054767 5.058648 3.892842 2.587049 1.483644 17 C 5.768379 5.749553 4.984890 3.820854 2.456185 18 C 6.323599 5.872428 5.296600 4.363461 2.818346 19 C 5.754445 4.920994 4.476762 3.858977 2.417107 20 C 4.815789 3.857219 3.150640 2.663621 1.473781 21 C 5.482138 4.792816 2.596565 1.471410 1.575565 22 C 6.616660 6.176474 3.879162 2.616941 2.673206 23 C 8.507461 8.404659 6.080720 4.784810 4.870152 24 C 8.802691 8.378489 6.030823 4.829510 4.730002 25 C 10.203438 9.648868 7.307354 6.184193 5.974194 26 C 11.285934 10.868865 8.483721 7.328110 7.195649 27 C 12.579608 12.061606 9.688001 8.579701 8.374962 28 C 12.891498 12.166948 9.866477 8.845752 8.518961 29 C 11.965874 11.099467 8.883867 7.933784 7.525708 30 C 10.599857 9.794760 7.556440 6.563001 6.190470 31 C 14.291728 13.506365 11.228322 10.243970 9.882120 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874138 4.065695 4.433463 34 H 5.149544 5.491347 4.171491 2.767695 2.225735 35 H 7.391337 6.921441 6.321634 5.349449 3.795242 36 H 5.952340 4.887295 2.759249 2.183888 2.210241 37 H 9.278937 9.327618 7.024234 5.724511 5.841907 38 H 11.210045 10.980656 8.580034 7.379466 7.366663 39 H 13.431721 13.001127 10.602637 9.474135 9.315742 40 H 12.398646 11.382400 9.272071 8.418290 7.928011 41 H 9.924905 8.984278 6.846239 5.938461 5.481040 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170903 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052071 3.624840 2.650159 22 C 3.092659 4.135017 4.649199 4.579708 3.878133 23 C 4.718198 5.569405 6.307013 6.611240 6.137376 24 C 4.833697 5.573200 6.001688 6.182344 5.779597 25 C 6.094669 6.660949 6.900967 7.105817 6.849906 26 C 7.172744 7.728027 8.082136 8.395415 8.157425 27 C 8.381254 8.833833 9.055047 9.369125 9.222063 28 C 8.656472 9.010114 9.005407 9.230131 9.168018 29 C 7.798022 8.124701 7.972100 8.083570 8.035574 30 C 6.483519 6.908619 6.851687 6.937807 6.793232 31 C 10.024055 10.306618 10.218843 10.447923 10.453124 32 H 5.582338 6.220301 6.902686 6.486654 5.656850 33 H 5.540242 6.146014 6.023068 4.903305 3.887670 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302326 2.193597 1.088351 2.161546 3.331129 36 H 3.478590 4.385028 4.368150 3.693208 2.727977 37 H 5.536812 6.330117 7.157624 7.569120 7.140505 38 H 7.225935 7.856018 8.393626 8.769946 8.468450 39 H 9.246963 9.701329 9.994780 10.366120 10.219164 40 H 8.292941 8.531370 8.197559 8.227280 8.255070 41 H 5.928121 6.327315 6.119244 6.070580 5.927819 42 H 4.310610 5.248960 5.263816 4.244437 2.945131 43 H 4.673816 5.869446 6.282770 5.516589 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539773 1.475097 0.000000 26 C 6.097846 4.721798 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333523 9.053361 9.471160 10.902314 33 H 5.002880 6.454097 8.788198 8.598620 9.772771 34 H 2.964924 3.067702 4.270521 4.687962 6.036502 35 H 4.858426 5.260354 6.671367 6.278318 6.992186 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723309 2.734309 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406432 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751657 4.144001 6.479123 6.199314 7.343156 43 H 3.081660 4.108574 6.086777 6.124490 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757674 11.381154 33 H 11.050499 12.173460 12.159537 11.018947 9.769882 34 H 6.968411 8.247937 8.695383 7.980247 6.649365 35 H 8.122265 8.979041 8.848410 7.833068 6.839007 36 H 6.261114 7.325513 7.309320 6.224361 4.934111 37 H 2.912922 4.246634 5.282461 5.310198 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601369 9.716040 9.741270 8.657738 7.390712 43 H 8.486336 9.700915 9.954386 9.052018 7.739485 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092843 5.545544 6.112541 0.000000 35 H 9.976216 7.940906 7.014249 4.185935 0.000000 36 H 8.628588 6.877397 4.862719 3.975741 5.102261 37 H 6.624866 9.745704 9.765945 4.961055 7.463619 38 H 4.587227 11.773288 11.260078 6.861065 8.498178 39 H 2.673161 14.057185 13.151614 9.032922 9.902236 40 H 2.673733 13.235330 11.204424 8.595517 7.992948 41 H 4.601418 10.754049 8.888957 6.245441 6.144770 42 H 11.049362 5.193823 2.567973 4.796049 6.230221 43 H 11.315231 4.804199 3.524018 4.760386 7.290848 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610012 2.252485 0.000000 39 H 8.324504 4.699809 2.461204 0.000000 40 H 6.547604 6.332080 4.958371 4.300149 0.000000 41 H 4.131961 4.784577 4.295095 4.957958 2.484111 42 H 2.488559 7.486897 8.828679 10.682523 8.926449 43 H 3.233016 6.967309 8.513356 10.567592 9.494042 41 42 43 41 H 0.000000 42 H 6.576269 0.000000 43 H 7.116820 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968910708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3089 1129. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1788 1277. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000000294 -0.000000730 2 9 -0.000000480 0.000000171 0.000000406 3 9 -0.000000940 0.000001379 0.000000546 4 8 0.000000317 0.000000842 -0.000000750 5 1 0.000000267 0.000001249 -0.000000801 6 7 -0.000000524 0.000002768 -0.000000377 7 7 0.000000049 0.000002058 -0.000000663 8 7 -0.000000296 0.000002005 -0.000000477 9 7 0.000000089 -0.000000593 0.000000039 10 7 0.000000335 -0.000003429 0.000000822 11 6 -0.000000257 0.000002460 -0.000000666 12 6 -0.000000455 0.000002293 -0.000000082 13 6 -0.000000085 0.000001491 -0.000000483 14 6 -0.000000020 0.000000968 -0.000000392 15 6 -0.000000330 0.000000855 0.000000064 16 6 -0.000000142 0.000000472 0.000000119 17 6 -0.000000392 0.000000187 0.000000513 18 6 -0.000000756 0.000000552 0.000000856 19 6 -0.000000672 0.000000625 0.000000919 20 6 -0.000000687 0.000001030 0.000000451 21 6 -0.000000105 0.000000451 -0.000000046 22 6 0.000000241 -0.000000123 -0.000000189 23 6 0.000000728 -0.000000865 -0.000000525 24 6 0.000000438 -0.000000967 -0.000000161 25 6 0.000000423 -0.000001529 0.000000011 26 6 0.000000737 -0.000001949 -0.000000291 27 6 0.000000621 -0.000002650 -0.000000024 28 6 0.000000399 -0.000002555 0.000000361 29 6 0.000000205 -0.000001966 0.000000528 30 6 0.000000120 -0.000001696 0.000000413 31 6 0.000000312 -0.000002944 0.000000866 32 1 -0.000000118 0.000002648 -0.000000852 33 1 -0.000000723 0.000002423 0.000000038 34 1 0.000000069 0.000000412 -0.000000251 35 1 -0.000001023 0.000000141 0.000001225 36 1 -0.000000215 0.000000450 0.000000125 37 1 0.000000937 -0.000001241 -0.000000771 38 1 0.000000922 -0.000001979 -0.000000494 39 1 0.000000876 -0.000002850 -0.000000111 40 1 -0.000000133 -0.000002057 0.000001008 41 1 -0.000000096 -0.000001200 0.000000630 42 1 -0.000000356 0.000001467 -0.000000102 43 1 0.000000116 0.000001493 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003429 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000055 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= 1.46D-11 DEPred=-3.85D-12 R=-3.78D+00 Trust test=-3.78D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.88621520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94194 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55307 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79451 A4 1.79441 0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 -0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 -0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00001 -0.19847 D60 -2.55351 -0.00000 0.00000 0.00001 0.00001 -2.55350 D61 2.32444 -0.00000 0.00000 0.00000 0.00000 2.32444 D62 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20714 D65 -0.02027 0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 0.00000 0.00000 -2.82712 D68 0.52388 0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 -0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 -0.00000 0.00000 -0.00000 -0.00000 2.63959 D73 2.73175 0.00000 0.00000 -0.00001 -0.00001 2.73173 D74 -0.25465 0.00000 0.00000 -0.00001 -0.00001 -0.25466 D75 -0.13188 -0.00000 0.00000 0.00000 0.00000 -0.13188 D76 2.99684 0.00000 0.00000 0.00001 0.00001 2.99685 D77 1.18585 -0.00000 0.00000 -0.00000 -0.00000 1.18585 D78 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.005013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602516 5.320572 7.275795 2 9 0 -1.119171 7.952019 3.828855 3 9 0 3.884828 9.618818 3.853031 4 8 0 3.103405 5.632186 4.900494 5 1 0 3.261716 5.388482 3.966742 6 7 0 5.284412 7.423977 0.958184 7 7 0 4.383075 6.024227 2.473701 8 7 0 4.961327 7.076824 3.091385 9 7 0 2.044166 7.546159 8.476809 10 7 0 -0.357462 9.391279 15.466265 11 6 0 4.599620 6.279324 1.195769 12 6 0 5.489963 7.900227 2.173450 13 6 0 4.931848 7.178751 4.542053 14 6 0 3.527095 6.935598 5.058852 15 6 0 2.413295 8.014033 4.917157 16 6 0 1.054574 7.524836 4.576913 17 6 0 0.110736 8.382432 4.145566 18 6 0 0.345720 9.813688 4.261835 19 6 0 1.634864 10.188152 4.203262 20 6 0 2.660055 9.353684 4.354596 21 6 0 3.056721 7.588226 6.290872 22 6 0 2.273436 6.928335 7.355951 23 6 0 0.972456 5.537696 8.855440 24 6 0 1.307108 6.770668 9.344715 25 6 0 0.949175 7.317501 10.667126 26 6 0 0.335697 6.520341 11.642455 27 6 0 -0.004052 7.049165 12.877385 28 6 0 0.273112 8.393238 13.154173 29 6 0 0.890791 9.198526 12.191448 30 6 0 1.224927 8.659412 10.958123 31 6 0 -0.076184 8.946307 14.435012 32 1 0 4.250946 5.616886 0.416925 33 1 0 5.997927 8.817129 2.434959 34 1 0 0.823179 6.473116 4.691312 35 1 0 -0.477192 10.450418 4.581051 36 1 0 3.682835 8.380615 6.688895 37 1 0 0.394934 4.755507 9.325791 38 1 0 0.127340 5.474675 11.443525 39 1 0 -0.477947 6.429139 13.629880 40 1 0 1.103710 10.238264 12.413243 41 1 0 1.703118 9.273186 10.204139 42 1 0 5.311344 8.158880 4.820287 43 1 0 5.575037 6.403501 4.967575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119911 0.000000 3 F 5.949721 5.274353 0.000000 4 O 2.826981 4.935603 4.195358 0.000000 5 H 3.702349 5.077687 4.277492 0.977930 0.000000 6 N 7.608737 7.037432 3.893109 4.848620 4.157639 7 N 5.593455 5.985610 3.882252 2.771385 1.972508 8 N 5.645823 6.187267 2.863684 2.968456 2.550574 9 N 2.567242 5.636923 5.391036 4.192291 5.145746 10 N 9.353928 11.750786 12.365921 11.736434 12.702750 11 C 6.846061 6.514263 4.327145 4.047522 3.203417 12 C 6.913812 6.813494 2.889811 4.275096 3.806553 13 C 4.691548 6.141777 2.743160 2.421476 2.515032 14 C 3.350694 4.912616 2.963384 1.379664 1.912249 15 C 3.670868 3.696831 2.423449 2.479864 2.918326 16 C 3.527462 2.338214 3.594315 2.807941 3.131739 17 C 4.625876 1.340982 3.982210 4.133985 4.350218 18 C 5.554421 2.408150 3.567966 5.049522 5.307784 19 C 5.756288 3.567237 2.347156 4.837311 5.073404 20 C 5.090952 4.064925 1.349789 3.787362 4.029300 21 C 2.868282 4.861270 3.279044 2.400296 3.206630 22 C 1.743979 4.999812 4.701673 2.897951 3.851569 23 C 1.714468 5.955705 7.082483 4.493492 5.400217 24 C 2.543714 6.140613 6.701880 4.926858 5.886725 25 C 3.989449 7.172350 7.768269 6.382400 7.346026 26 C 4.702340 8.075808 9.103406 7.341870 8.292120 27 C 6.078397 9.161579 10.157040 8.677263 9.634452 28 C 6.764904 9.438998 10.052750 9.151895 10.117766 29 C 6.301486 8.690609 8.869616 8.412636 9.369285 30 C 4.984974 7.538014 7.647082 7.027634 7.982913 31 C 8.198682 10.703598 11.319020 10.583016 11.549216 32 H 7.358402 6.777335 5.287374 4.628118 3.692147 33 H 7.414799 7.303728 2.668112 4.959938 4.646378 34 H 2.935178 2.589152 4.468988 2.439334 2.765483 35 H 6.156473 2.686994 4.499865 6.011495 6.322975 36 H 3.746471 5.605602 3.100979 3.329861 4.066979 37 H 2.445411 6.536552 8.110626 5.261904 6.110524 38 H 4.423785 8.103964 9.429117 7.189786 8.107653 39 H 6.777289 9.939337 11.171152 9.469075 10.413658 40 H 7.129228 9.157502 9.021949 9.036378 9.976010 41 H 4.920212 7.096129 6.724277 6.583793 7.511676 42 H 5.276449 6.509781 2.258750 3.356429 3.550299 43 H 4.720332 6.964697 3.799641 2.590056 2.717238 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188030 6.619975 6.142711 0.000000 10 N 15.690297 14.234340 13.666890 7.617400 0.000000 11 C 1.354849 1.321013 2.088108 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192442 14.598444 13 C 3.609509 2.431493 1.454543 4.894486 12.337362 14 C 4.488000 2.871637 2.438830 3.775486 11.376925 15 C 4.925946 3.716159 3.271738 3.609195 10.993525 16 C 5.567485 4.213578 4.203596 4.023548 11.138018 17 C 6.151826 5.158405 5.132655 4.816344 11.375201 18 C 6.404335 5.818735 5.492195 5.078624 11.234418 19 C 5.611630 5.280371 4.688496 5.040919 11.465584 20 C 4.706021 4.194264 3.475003 4.543028 11.514165 21 C 5.781621 4.333140 3.758427 2.409431 9.954672 22 C 7.088234 5.394845 5.043147 1.300228 8.874960 23 C 9.193349 7.252284 7.176652 2.307780 7.766710 24 C 9.304819 7.565024 7.249220 1.377644 6.863801 25 C 10.633398 8.977551 8.575962 2.459426 5.388840 26 C 11.809317 10.034612 9.737911 3.740653 4.831592 27 C 13.045140 11.337284 10.973675 4.879269 3.508945 28 C 13.220996 11.686594 11.179088 5.072663 2.596051 29 C 12.191765 10.803093 10.192253 4.226007 3.509946 30 C 10.862987 9.428866 8.851601 2.840318 4.833522 31 C 14.583497 13.095668 12.551867 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576345 16.185367 33 H 2.151938 3.226383 2.129342 7.331545 14.509844 34 H 5.894318 4.218075 4.477555 4.119735 11.225382 35 H 7.448529 6.903208 6.570976 5.474386 10.937276 36 H 6.026712 4.879627 4.034414 2.564797 9.715331 37 H 10.052093 8.029075 8.068970 3.350891 7.730582 38 H 11.846415 9.943392 9.782258 4.094713 5.635358 39 H 13.955872 12.175952 11.877082 5.844906 3.487277 40 H 12.514666 11.283033 10.572273 4.860803 3.489033 41 H 10.086274 8.803271 8.125959 2.466294 5.652425 42 H 3.931494 3.305283 2.069411 4.941663 12.123985 43 H 4.147415 2.789988 2.085688 5.107586 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538169 0.000000 14 C 4.062562 3.620622 1.516421 0.000000 15 C 4.651662 4.123926 2.679834 1.556808 0.000000 16 C 5.054778 5.058679 3.892845 2.587050 1.483645 17 C 5.768401 5.749596 4.984894 3.820855 2.456186 18 C 6.323619 5.872472 5.296602 4.363461 2.818346 19 C 5.754453 4.921030 4.476760 3.858975 2.417105 20 C 4.815786 3.857243 3.150638 2.663621 1.473781 21 C 5.482138 4.792826 2.596563 1.471411 1.575564 22 C 6.616660 6.176483 3.879160 2.616941 2.673204 23 C 8.507461 8.404667 6.080720 4.784809 4.870148 24 C 8.802692 8.378499 6.030824 4.829511 4.729998 25 C 10.203438 9.648879 7.307356 6.184194 5.974190 26 C 11.285937 10.868882 8.483738 7.328116 7.195635 27 C 12.579611 12.061623 9.688016 8.579706 8.374949 28 C 12.891498 12.166959 9.866479 8.845753 8.518956 29 C 11.965872 11.099471 8.883854 7.933780 7.525713 30 C 10.599855 9.794763 7.556426 6.562996 6.190477 31 C 14.291729 13.506377 11.228325 10.243972 9.882116 32 H 1.080276 3.135951 4.463153 4.879595 5.419904 33 H 3.151397 1.080335 2.874135 4.065708 4.433493 34 H 5.149552 5.491371 4.171494 2.767696 2.225736 35 H 7.391358 6.921486 6.321633 5.349446 3.795241 36 H 5.952340 4.887304 2.759247 2.183889 2.210242 37 H 9.278936 9.327624 7.024233 5.724509 5.841903 38 H 11.210052 10.980680 8.580064 7.379478 7.366643 39 H 13.431725 13.001148 10.602660 9.474143 9.315724 40 H 12.398642 11.382400 9.272050 8.418283 7.928022 41 H 9.924901 8.984275 6.846209 5.938451 5.481059 42 H 4.144444 2.665437 1.087237 2.176437 2.903283 43 H 3.897869 3.170893 1.093514 2.117905 3.548657 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751292 2.363667 1.343706 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636336 3.729870 4.052062 3.624833 2.650161 22 C 3.092651 4.135002 4.649184 4.579698 3.878135 23 C 4.718185 5.569381 6.306990 6.611225 6.137374 24 C 4.833682 5.573172 6.001659 6.182327 5.779596 25 C 6.094652 6.660916 6.900932 7.105796 6.849904 26 C 7.172704 7.727958 8.082066 8.395372 8.157411 27 C 8.381216 8.833767 9.054978 9.369082 9.222050 28 C 8.656454 9.010077 9.005367 9.230108 9.168015 29 C 7.798026 8.124697 7.972094 8.083571 8.035584 30 C 6.483527 6.908623 6.851688 6.937812 6.793244 31 C 10.024037 10.306580 10.218801 10.447899 10.453122 32 H 5.582344 6.220318 6.902701 6.486657 5.656841 33 H 5.540282 6.146069 6.023127 4.903359 3.887710 34 H 1.082934 2.109717 3.401741 3.833866 3.432953 35 H 3.302326 2.193598 1.088351 2.161547 3.331130 36 H 3.478589 4.385022 4.368141 3.693203 2.727983 37 H 5.536800 6.330094 7.157602 7.569106 7.140503 38 H 7.225877 7.855924 8.393534 8.769887 8.468428 39 H 9.246912 9.701243 9.994692 10.366064 10.219144 40 H 8.292960 8.531389 8.197578 8.227298 8.255088 41 H 5.928154 6.327356 6.119286 6.070614 5.927846 42 H 4.310607 5.248957 5.263809 4.244429 2.945125 43 H 4.673819 5.869451 6.282770 5.516586 4.192427 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613241 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097851 4.721801 3.022996 2.507171 1.401102 27 C 7.282930 5.973925 4.406149 3.778420 2.421960 28 C 7.449928 6.306077 5.207908 4.267768 2.792790 29 C 6.488537 5.517925 4.953513 3.764532 2.421822 30 C 5.127001 4.131784 3.772284 2.485396 1.400516 31 C 8.830997 7.726968 6.621926 5.705964 4.230998 32 H 6.309961 7.333521 9.053359 9.471158 10.902311 33 H 5.002896 6.454111 8.788210 8.598635 9.772786 34 H 2.964924 3.067698 4.270510 4.687951 6.036489 35 H 4.858413 5.260333 6.671336 6.278279 6.992138 36 H 1.085505 2.130841 4.485784 3.910165 4.942613 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292711 4.840157 2.723303 2.734311 2.161994 39 H 8.227904 6.868878 5.068887 4.654643 3.406432 40 H 6.951287 6.156305 5.896654 4.634810 3.406416 41 H 4.470458 3.733063 4.038160 2.675449 2.146506 42 H 2.751653 4.143998 6.479122 6.199314 7.343157 43 H 3.081656 4.108571 6.086778 6.124491 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415505 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438208 2.456062 3.723434 32 H 11.923000 13.244602 13.629702 12.757671 11.381152 33 H 11.050524 12.173484 12.159554 11.018956 9.769889 34 H 6.968375 8.247904 8.695369 7.980254 6.649376 35 H 8.122175 8.978950 8.848354 7.833055 6.839003 36 H 6.261126 7.325524 7.309322 6.224353 4.934100 37 H 2.912916 4.246631 5.282464 5.310205 4.312061 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601386 9.716055 9.741271 8.657722 7.390694 43 H 8.486362 9.700938 9.954388 9.051997 7.739460 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450383 4.167248 0.000000 34 H 10.092830 5.545548 6.112573 0.000000 35 H 9.976157 7.940924 7.014308 4.185936 0.000000 36 H 8.628590 6.877395 4.862733 3.975742 5.102246 37 H 6.624870 9.745701 9.765955 4.961045 7.463590 38 H 4.587227 11.773286 11.260110 6.861010 8.498061 39 H 2.673161 14.057182 13.151643 9.032876 9.902121 40 H 2.673734 13.235327 11.204426 8.595537 7.992965 41 H 4.601419 10.754047 8.888956 6.245474 6.144815 42 H 11.049364 5.193821 2.567972 4.796047 6.230211 43 H 11.315234 4.804206 3.524001 4.760391 7.290844 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610033 2.252467 0.000000 39 H 8.324520 4.699803 2.461203 0.000000 40 H 6.547588 6.332089 4.958370 4.300149 0.000000 41 H 4.131937 4.784585 4.295095 4.957958 2.484111 42 H 2.488555 7.486895 8.828711 10.682547 8.926422 43 H 3.233009 6.967309 8.513404 10.567630 9.494006 41 42 43 41 H 0.000000 42 H 6.576233 0.000000 43 H 7.116772 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266064 0.0637126 0.0617927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3972405128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000060 -0.000047 0.000032 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2842 1354. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1926 1803. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000622 -0.000000126 -0.000000601 2 9 -0.000000304 0.000000202 0.000000403 3 9 -0.000000629 0.000001441 0.000000570 4 8 0.000000164 0.000000795 -0.000000557 5 1 0.000000324 0.000001254 -0.000000940 6 7 -0.000000673 0.000002660 -0.000000241 7 7 0.000000033 0.000001866 -0.000000746 8 7 -0.000000250 0.000001910 -0.000000464 9 7 0.000000284 -0.000000438 -0.000000186 10 7 0.000000375 -0.000003466 0.000000792 11 6 -0.000000138 0.000002534 -0.000000790 12 6 -0.000000459 0.000002565 -0.000000295 13 6 -0.000000132 0.000001359 -0.000000247 14 6 0.000000188 0.000001332 -0.000000358 15 6 -0.000000476 0.000000335 0.000000080 16 6 -0.000000116 0.000000437 0.000000131 17 6 -0.000000526 0.000000870 0.000000361 18 6 -0.000001100 0.000000010 0.000000990 19 6 -0.000001189 0.000000964 0.000000829 20 6 -0.000000435 0.000000894 0.000000610 21 6 -0.000000031 0.000000292 0.000000103 22 6 0.000000189 -0.000000053 -0.000000382 23 6 0.000000564 -0.000001181 -0.000000520 24 6 0.000000444 -0.000001103 -0.000000281 25 6 0.000000382 -0.000001585 0.000000062 26 6 0.000000557 -0.000002121 0.000000144 27 6 0.000000780 -0.000002422 -0.000000010 28 6 0.000000373 -0.000002433 0.000000514 29 6 -0.000000031 -0.000002168 0.000000756 30 6 0.000000152 -0.000001166 0.000000590 31 6 0.000000439 -0.000003127 0.000000317 32 1 -0.000000090 0.000002683 -0.000000810 33 1 -0.000000745 0.000002409 -0.000000002 34 1 0.000000088 0.000000439 -0.000000215 35 1 -0.000000791 0.000000088 0.000001119 36 1 -0.000000228 0.000000432 0.000000013 37 1 0.000000949 -0.000001255 -0.000000762 38 1 0.000000978 -0.000002016 -0.000000498 39 1 0.000000967 -0.000002900 -0.000000179 40 1 -0.000000159 -0.000002073 0.000000901 41 1 -0.000000146 -0.000001172 0.000000597 42 1 -0.000000264 0.000001501 -0.000000128 43 1 0.000000059 0.000001532 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000090 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= 4.55D-11 DEPred=-3.01D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.02521740D-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: 0.42214 0.57786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 -0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 -0.00000 0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 -0.00000 0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94194 R22 2.78056 -0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 -0.00000 -0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 -0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 -0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 -0.00000 -0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 -0.00000 -0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64559 -0.00000 -0.00000 0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 -0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 A1 1.55307 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 -0.00000 0.00000 1.87058 A3 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0.00000 -0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 -0.00000 0.00000 0.00731 D92 -3.12487 0.00000 0.00000 -0.00000 0.00000 -3.12487 D93 3.13499 0.00000 -0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 0.00000 -0.00000 3.12853 D100 -0.00847 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14033 -0.00000 0.00000 -0.00000 0.00000 -3.14033 D103 3.13569 -0.00000 -0.00000 0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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 0.000021 0.000004 NO Predicted change in Energy=-3.353374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602502 5.320574 7.275793 2 9 0 -1.119158 7.952033 3.828825 3 9 0 3.884850 9.618820 3.853061 4 8 0 3.103396 5.632186 4.900494 5 1 0 3.261712 5.388480 3.966743 6 7 0 5.284394 7.423983 0.958187 7 7 0 4.383080 6.024218 2.473704 8 7 0 4.961325 7.076818 3.091389 9 7 0 2.044163 7.546157 8.476811 10 7 0 -0.357454 9.391275 15.466271 11 6 0 4.599616 6.279322 1.195772 12 6 0 5.489948 7.900230 2.173453 13 6 0 4.931848 7.178740 4.542057 14 6 0 3.527094 6.935595 5.058855 15 6 0 2.413297 8.014036 4.917159 16 6 0 1.054578 7.524844 4.576906 17 6 0 0.110747 8.382443 4.145547 18 6 0 0.345735 9.813698 4.261814 19 6 0 1.634880 10.188160 4.203255 20 6 0 2.660067 9.353688 4.354604 21 6 0 3.056719 7.588223 6.290875 22 6 0 2.273430 6.928334 7.355952 23 6 0 0.972444 5.537698 8.855440 24 6 0 1.307102 6.770668 9.344716 25 6 0 0.949173 7.317500 10.667128 26 6 0 0.335727 6.520331 11.642469 27 6 0 -0.004020 7.049154 12.877400 28 6 0 0.273114 8.393235 13.154176 29 6 0 0.890762 9.198533 12.191439 30 6 0 1.224896 8.659420 10.958114 31 6 0 -0.076179 8.946304 14.435017 32 1 0 4.250944 5.616883 0.416927 33 1 0 5.997904 8.817136 2.434963 34 1 0 0.823177 6.473125 4.691307 35 1 0 -0.477178 10.450431 4.581019 36 1 0 3.682835 8.380609 6.688899 37 1 0 0.394917 4.755513 9.325789 38 1 0 0.127395 5.474658 11.443550 39 1 0 -0.477890 6.429121 13.629905 40 1 0 1.103658 10.238278 12.413226 41 1 0 1.703064 9.273201 10.204121 42 1 0 5.311353 8.158865 4.820295 43 1 0 5.575031 6.403484 4.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119922 0.000000 3 F 5.949716 5.274358 0.000000 4 O 2.826982 4.935597 4.195359 0.000000 5 H 3.702351 5.077681 4.277499 0.977930 0.000000 6 N 7.608732 7.037391 3.893113 4.848615 4.157634 7 N 5.593460 5.985603 3.882271 2.771388 1.972510 8 N 5.645824 6.187252 2.863690 2.968455 2.550571 9 N 2.567242 5.636941 5.391022 4.192291 5.145746 10 N 9.353927 11.750820 12.365903 11.736433 12.702750 11 C 6.846061 6.514239 4.327162 4.047521 3.203415 12 C 6.913807 6.813459 2.889806 4.275091 3.806548 13 C 4.691550 6.141771 2.743157 2.421476 2.515029 14 C 3.350696 4.912614 2.963381 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918329 16 C 3.527466 2.338214 3.594318 2.807939 3.131739 17 C 4.625886 1.340982 3.982214 4.133982 4.350214 18 C 5.554430 2.408150 3.567967 5.049520 5.307781 19 C 5.756295 3.567238 2.347157 4.837311 5.073405 20 C 5.090952 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861275 3.279034 2.400295 3.206630 22 C 1.743979 4.999824 4.701663 2.897951 3.851570 23 C 1.714468 5.955726 7.082475 4.493493 5.400219 24 C 2.543713 6.140637 6.701868 4.926858 5.886726 25 C 3.989449 7.172378 7.768254 6.382400 7.346027 26 C 4.702340 8.075859 9.103394 7.341868 8.292120 27 C 6.078397 9.161629 10.157027 8.677262 9.634452 28 C 6.764903 9.439029 10.052733 9.151894 10.117767 29 C 6.301485 8.690619 8.869597 8.412637 9.369287 30 C 4.984974 7.538020 7.647063 7.027636 7.982915 31 C 8.198681 10.703630 11.319002 10.583015 11.549216 32 H 7.358403 6.777313 5.287395 4.628118 3.692146 33 H 7.414792 7.303686 2.668089 4.959932 4.646373 34 H 2.935182 2.589152 4.468992 2.439331 2.765484 35 H 6.156485 2.686993 4.499865 6.011494 6.322973 36 H 3.746471 5.605608 3.100960 3.329861 4.066978 37 H 2.445412 6.536572 8.110619 5.261905 6.110526 38 H 4.423785 8.104031 9.429107 7.189782 8.107651 39 H 6.777289 9.939400 11.171140 9.469073 10.413657 40 H 7.129227 9.157498 9.021927 9.036381 9.976012 41 H 4.920211 7.096113 6.724255 6.583796 7.511679 42 H 5.276451 6.509782 2.258743 3.356428 3.550297 43 H 4.720333 6.964691 3.799637 2.590054 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619979 6.142710 0.000000 10 N 15.690289 14.234343 13.666888 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321338 2.198801 1.341661 7.192435 14.598436 13 C 3.609509 2.431492 1.454543 4.894487 12.337361 14 C 4.487995 2.871642 2.438829 3.775486 11.376923 15 C 4.925933 3.716167 3.271737 3.609195 10.993526 16 C 5.567463 4.213581 4.203589 4.023554 11.138028 17 C 6.151791 5.158403 5.132642 4.816359 11.375225 18 C 6.404299 5.818734 5.492184 5.078641 11.234445 19 C 5.611603 5.280375 4.688489 5.040929 11.465598 20 C 4.706007 4.194274 3.475002 4.543027 11.514165 21 C 5.781614 4.333144 3.758427 2.409430 9.954671 22 C 7.088227 5.394849 5.043147 1.300228 8.874959 23 C 9.193344 7.252289 7.176653 2.307780 7.766709 24 C 9.304813 7.565028 7.249219 1.377644 6.863800 25 C 10.633391 8.977555 8.575962 2.459426 5.388839 26 C 11.809309 10.034613 9.737906 3.740651 4.831591 27 C 13.045132 11.337286 10.973671 4.879268 3.508945 28 C 13.220988 11.686598 11.179087 5.072663 2.596051 29 C 12.191759 10.803099 10.192256 4.226008 3.509945 30 C 10.862981 9.428872 8.851604 2.840320 4.833521 31 C 14.583489 13.095671 12.551866 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226383 2.129342 7.331533 14.509831 34 H 5.894300 4.218080 4.477550 4.119738 11.225388 35 H 7.448491 6.903207 6.570966 5.474410 10.937314 36 H 6.026706 4.879631 4.034413 2.564797 9.715330 37 H 10.052088 8.029080 8.068971 3.350892 7.730580 38 H 11.846406 9.943390 9.782249 4.094710 5.635357 39 H 13.955863 12.175952 11.877075 5.844904 3.487277 40 H 12.514660 11.283041 10.572279 4.860805 3.489032 41 H 10.086269 8.803279 8.125966 2.466298 5.652424 42 H 3.931495 3.305284 2.069411 4.941664 12.123984 43 H 4.147419 2.789980 2.085688 5.107588 12.423520 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620616 1.516421 0.000000 15 C 4.651661 4.123912 2.679836 1.556810 0.000000 16 C 5.054769 5.058657 3.892843 2.587049 1.483644 17 C 5.768383 5.749564 4.984891 3.820854 2.456185 18 C 6.323602 5.872440 5.296600 4.363461 2.818346 19 C 5.754444 4.921003 4.476761 3.858977 2.417107 20 C 4.815786 3.857225 3.150639 2.663621 1.473781 21 C 5.482137 4.792819 2.596565 1.471411 1.575565 22 C 6.616660 6.176477 3.879162 2.616941 2.673205 23 C 8.507461 8.404662 6.080721 4.784810 4.870150 24 C 8.802691 8.378492 6.030824 4.829511 4.730000 25 C 10.203438 9.648872 7.307356 6.184194 5.974192 26 C 11.285935 10.868872 8.483731 7.328114 7.195642 27 C 12.579609 12.061613 9.688010 8.579704 8.374955 28 C 12.891497 12.166951 9.866479 8.845752 8.518957 29 C 11.965872 11.099466 8.883861 7.933782 7.525709 30 C 10.599855 9.794759 7.556433 6.562998 6.190473 31 C 14.291727 13.506368 11.228324 10.243971 9.882117 32 H 1.080276 3.135951 4.463152 4.879596 5.419906 33 H 3.151397 1.080335 2.874137 4.065699 4.433472 34 H 5.149546 5.491354 4.171492 2.767695 2.225735 35 H 7.391340 6.921452 6.321633 5.349448 3.795242 36 H 5.952340 4.887297 2.759249 2.183888 2.210241 37 H 9.278937 9.327620 7.024234 5.724510 5.841905 38 H 11.210049 10.980668 8.580050 7.379473 7.366652 39 H 13.431723 13.001136 10.602650 9.474140 9.315733 40 H 12.398643 11.382397 9.272061 8.418286 7.928015 41 H 9.924902 8.984273 6.846224 5.938455 5.481049 42 H 4.144445 2.665438 1.087237 2.176438 2.903288 43 H 3.897866 3.170900 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361431 1.330510 0.000000 21 C 2.636337 3.729875 4.052069 3.624838 2.650159 22 C 3.092656 4.135013 4.649196 4.579706 3.878134 23 C 4.718193 5.569397 6.307006 6.611235 6.137375 24 C 4.833691 5.573190 6.001679 6.182339 5.779596 25 C 6.094662 6.660937 6.900955 7.105810 6.849904 26 C 7.172725 7.727996 8.082106 8.395396 8.157417 27 C 8.381236 8.833804 9.055018 9.369106 9.222055 28 C 8.656463 9.010099 9.005392 9.230122 9.168015 29 C 7.798024 8.124704 7.972103 8.083573 8.035577 30 C 6.483524 6.908626 6.851694 6.937813 6.793237 31 C 10.024047 10.306604 10.218827 10.447913 10.453121 32 H 5.582338 6.220303 6.902687 6.486651 5.656846 33 H 5.540254 6.146029 6.023084 4.903319 3.887681 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385027 4.368149 3.693208 2.727979 37 H 5.536808 6.330109 7.157618 7.569116 7.140504 38 H 7.225907 7.855975 8.393585 8.769919 8.468439 39 H 9.246938 9.701290 9.994741 10.366094 10.219153 40 H 8.292951 8.531384 8.197575 8.227292 8.255077 41 H 5.928139 6.327341 6.119272 6.070601 5.927831 42 H 4.310609 5.248959 5.263814 4.244434 2.945129 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309962 7.333522 9.053360 9.471159 10.902313 33 H 5.002885 6.454101 8.788202 8.598625 9.772775 34 H 2.964923 3.067700 4.270516 4.687956 6.036495 35 H 4.858423 5.260349 6.671358 6.278306 6.992171 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931545 3.482847 1.080083 2.212078 2.944515 38 H 6.292706 4.840154 2.723306 2.734310 2.161994 39 H 8.227901 6.868876 5.068888 4.654642 3.406432 40 H 6.951289 6.156307 5.896652 4.634810 3.406416 41 H 4.470462 3.733066 4.038158 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199315 7.343157 43 H 3.081659 4.108574 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629703 12.757672 11.381152 33 H 11.050509 12.173470 12.159542 11.018947 9.769881 34 H 6.968393 8.247920 8.695375 7.980250 6.649370 35 H 8.122228 8.979004 8.848391 7.833071 6.839014 36 H 6.261120 7.325519 7.309321 6.224357 4.934105 37 H 2.912919 4.246633 5.282463 5.310202 4.312058 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601378 9.716048 9.741271 8.657730 7.390703 43 H 8.486351 9.700929 9.954389 9.052009 7.739474 31 32 33 34 35 31 C 0.000000 32 H 15.043799 0.000000 33 H 13.450371 4.167248 0.000000 34 H 10.092836 5.545545 6.112551 0.000000 35 H 9.976195 7.940907 7.014265 4.185935 0.000000 36 H 8.628588 6.877396 4.862723 3.975741 5.102258 37 H 6.624868 9.745703 9.765948 4.961050 7.463611 38 H 4.587227 11.773287 11.260092 6.861037 8.498127 39 H 2.673161 14.057184 13.151626 9.032898 9.902186 40 H 2.673733 13.235328 11.204420 8.595527 7.992967 41 H 4.601418 10.754047 8.888952 6.245457 6.144803 42 H 11.049363 5.193823 2.567973 4.796048 6.230218 43 H 11.315235 4.804202 3.524013 4.760388 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610023 2.252476 0.000000 39 H 8.324512 4.699806 2.461203 0.000000 40 H 6.547595 6.332085 4.958371 4.300149 0.000000 41 H 4.131949 4.784581 4.295095 4.957958 2.484111 42 H 2.488558 7.486897 8.828697 10.682536 8.926435 43 H 3.233014 6.967310 8.513383 10.567613 9.494026 41 42 43 41 H 0.000000 42 H 6.576251 0.000000 43 H 7.116797 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266062 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970890161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000029 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 856 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2867 572. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000610 -0.000000331 -0.000000722 2 9 -0.000000432 0.000000166 0.000000413 3 9 -0.000000706 0.000001426 0.000000449 4 8 0.000000281 0.000000880 -0.000000700 5 1 0.000000271 0.000001236 -0.000000836 6 7 -0.000000455 0.000002699 -0.000000300 7 7 -0.000000123 0.000002042 -0.000000649 8 7 -0.000000137 0.000001968 -0.000000488 9 7 0.000000095 -0.000000552 0.000000093 10 7 0.000000329 -0.000003412 0.000000886 11 6 -0.000000160 0.000002495 -0.000000747 12 6 -0.000000598 0.000002408 -0.000000171 13 6 -0.000000131 0.000001461 -0.000000370 14 6 -0.000000016 0.000001016 -0.000000338 15 6 -0.000000299 0.000000658 0.000000080 16 6 -0.000000162 0.000000420 0.000000100 17 6 -0.000000440 0.000000436 0.000000461 18 6 -0.000000599 0.000000555 0.000000882 19 6 -0.000000988 0.000000514 0.000000923 20 6 -0.000000887 0.000001140 0.000000561 21 6 0.000000013 0.000000434 -0.000000100 22 6 0.000000173 -0.000000090 -0.000000210 23 6 0.000000679 -0.000000926 -0.000000500 24 6 0.000000479 -0.000000947 -0.000000257 25 6 0.000000409 -0.000001565 0.000000032 26 6 0.000000701 -0.000001994 -0.000000189 27 6 0.000000706 -0.000002396 0.000000029 28 6 0.000000332 -0.000002406 0.000000642 29 6 0.000000036 -0.000002131 0.000000758 30 6 0.000000131 -0.000001559 0.000000434 31 6 0.000000461 -0.000003181 0.000000289 32 1 -0.000000110 0.000002649 -0.000000842 33 1 -0.000000722 0.000002393 0.000000020 34 1 0.000000072 0.000000374 -0.000000248 35 1 -0.000000949 0.000000098 0.000001201 36 1 -0.000000218 0.000000456 0.000000113 37 1 0.000000954 -0.000001239 -0.000000778 38 1 0.000000926 -0.000001986 -0.000000511 39 1 0.000000898 -0.000002867 -0.000000163 40 1 -0.000000122 -0.000002089 0.000000953 41 1 -0.000000098 -0.000001205 0.000000614 42 1 -0.000000317 0.000001464 -0.000000113 43 1 0.000000113 0.000001491 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000045 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= -2.09D-11 DEPred=-3.35D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.89982194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64613 0.35387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 0.00000 -0.00000 0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 0.00000 2.74869 R13 2.45707 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D91 0.00731 0.00000 -0.00000 -0.00000 -0.00000 0.00731 D92 -3.12487 -0.00000 -0.00000 -0.00000 -0.00000 -3.12487 D93 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 -0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14033 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000009 0.000004 NO Predicted change in Energy=-7.855489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602506 5.320574 7.275794 2 9 0 -1.119162 7.952026 3.828829 3 9 0 3.884842 9.618821 3.853052 4 8 0 3.103398 5.632187 4.900495 5 1 0 3.261714 5.388481 3.966744 6 7 0 5.284402 7.423980 0.958188 7 7 0 4.383082 6.024220 2.473704 8 7 0 4.961326 7.076820 3.091389 9 7 0 2.044162 7.546159 8.476810 10 7 0 -0.357451 9.391274 15.466271 11 6 0 4.599621 6.279321 1.195772 12 6 0 5.489952 7.900230 2.173453 13 6 0 4.931847 7.178745 4.542057 14 6 0 3.527093 6.935597 5.058854 15 6 0 2.413295 8.014036 4.917157 16 6 0 1.054576 7.524841 4.576906 17 6 0 0.110742 8.382438 4.145549 18 6 0 0.345728 9.813694 4.261817 19 6 0 1.634873 10.188157 4.203254 20 6 0 2.660062 9.353687 4.354601 21 6 0 3.056717 7.588225 6.290873 22 6 0 2.273430 6.928335 7.355951 23 6 0 0.972448 5.537698 8.855440 24 6 0 1.307103 6.770669 9.344716 25 6 0 0.949173 7.317501 10.667128 26 6 0 0.335714 6.520335 11.642464 27 6 0 -0.004033 7.049159 12.877395 28 6 0 0.273116 8.393235 13.154177 29 6 0 0.890777 9.198529 12.191445 30 6 0 1.224910 8.659416 10.958119 31 6 0 -0.076177 8.946304 14.435017 32 1 0 4.250951 5.616880 0.416928 33 1 0 5.997909 8.817136 2.434962 34 1 0 0.823177 6.473122 4.691306 35 1 0 -0.477185 10.450426 4.581025 36 1 0 3.682832 8.380613 6.688897 37 1 0 0.394924 4.755510 9.325790 38 1 0 0.127370 5.474665 11.443540 39 1 0 -0.477913 6.429128 13.629896 40 1 0 1.103684 10.238271 12.413236 41 1 0 1.703088 9.273194 10.204130 42 1 0 5.311349 8.158871 4.820293 43 1 0 5.575032 6.403491 4.967578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119920 0.000000 3 F 5.949718 5.274357 0.000000 4 O 2.826982 4.935599 4.195359 0.000000 5 H 3.702350 5.077683 4.277498 0.977930 0.000000 6 N 7.608733 7.037403 3.893114 4.848617 4.157635 7 N 5.593459 5.985607 3.882268 2.771388 1.972510 8 N 5.645823 6.187256 2.863690 2.968455 2.550572 9 N 2.567242 5.636938 5.391026 4.192291 5.145746 10 N 9.353927 11.750817 12.365908 11.736433 12.702750 11 C 6.846062 6.514247 4.327160 4.047522 3.203416 12 C 6.913808 6.813468 2.889808 4.275092 3.806549 13 C 4.691549 6.141773 2.743159 2.421476 2.515030 14 C 3.350695 4.912614 2.963382 1.379664 1.912250 15 C 3.670869 3.696831 2.423449 2.479864 2.918328 16 C 3.527466 2.338214 3.594317 2.807939 3.131740 17 C 4.625884 1.340982 3.982213 4.133983 4.350216 18 C 5.554428 2.408150 3.567967 5.049520 5.307782 19 C 5.756293 3.567237 2.347157 4.837311 5.073405 20 C 5.090953 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861274 3.279036 2.400295 3.206630 22 C 1.743979 4.999822 4.701666 2.897951 3.851570 23 C 1.714468 5.955723 7.082477 4.493492 5.400219 24 C 2.543713 6.140633 6.701871 4.926857 5.886725 25 C 3.989449 7.172375 7.768259 6.382399 7.346027 26 C 4.702340 8.075847 9.103398 7.341869 8.292120 27 C 6.078397 9.161618 10.157030 8.677262 9.634452 28 C 6.764903 9.439026 10.052738 9.151894 10.117767 29 C 6.301486 8.690625 8.869603 8.412636 9.369286 30 C 4.984974 7.538027 7.647069 7.027635 7.982914 31 C 8.198681 10.703627 11.319007 10.583014 11.549215 32 H 7.358404 6.777322 5.287392 4.628119 3.692147 33 H 7.414794 7.303696 2.668095 4.959934 4.646374 34 H 2.935182 2.589152 4.468991 2.439332 2.765484 35 H 6.156483 2.686993 4.499865 6.011494 6.322974 36 H 3.746471 5.605607 3.100965 3.329861 4.066979 37 H 2.445412 6.536571 8.110621 5.261905 6.110526 38 H 4.423785 8.104010 9.429110 7.189784 8.107652 39 H 6.777289 9.939383 11.171143 9.469073 10.413658 40 H 7.129227 9.157511 9.021934 9.036379 9.976011 41 H 4.920211 7.096129 6.724262 6.583795 7.511678 42 H 5.276451 6.509782 2.258746 3.356429 3.550298 43 H 4.720332 6.964692 3.799639 2.590054 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188025 6.619979 6.142710 0.000000 10 N 15.690291 14.234342 13.666887 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192437 14.598437 13 C 3.609509 2.431492 1.454543 4.894487 12.337359 14 C 4.487997 2.871641 2.438829 3.775486 11.376923 15 C 4.925937 3.716166 3.271738 3.609196 10.993527 16 C 5.567470 4.213582 4.203592 4.023554 11.138028 17 C 6.151802 5.158405 5.132646 4.816357 11.375223 18 C 6.404311 5.818736 5.492188 5.078637 11.234442 19 C 5.611612 5.280376 4.688492 5.040927 11.465597 20 C 4.706012 4.194273 3.475003 4.543027 11.514166 21 C 5.781617 4.333144 3.758427 2.409431 9.954670 22 C 7.088230 5.394849 5.043147 1.300228 8.874959 23 C 9.193346 7.252288 7.176653 2.307780 7.766709 24 C 9.304815 7.565027 7.249220 1.377644 6.863800 25 C 10.633394 8.977555 8.575962 2.459426 5.388839 26 C 11.809312 10.034614 9.737908 3.740652 4.831591 27 C 13.045135 11.337286 10.973672 4.879269 3.508944 28 C 13.220991 11.686597 11.179086 5.072663 2.596050 29 C 12.191761 10.803097 10.192254 4.226007 3.509945 30 C 10.862983 9.428871 8.851602 2.840319 4.833521 31 C 14.583491 13.095670 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185369 33 H 2.151938 3.226383 2.129342 7.331536 14.509833 34 H 5.894305 4.218079 4.477552 4.119739 11.225389 35 H 7.448504 6.903209 6.570969 5.474404 10.937309 36 H 6.026708 4.879630 4.034413 2.564797 9.715329 37 H 10.052090 8.029079 8.068970 3.350892 7.730581 38 H 11.846409 9.943392 9.782252 4.094712 5.635357 39 H 13.955866 12.175953 11.877077 5.844905 3.487276 40 H 12.514662 11.283039 10.572276 4.860804 3.489032 41 H 10.086271 8.803277 8.125963 2.466297 5.652423 42 H 3.931495 3.305283 2.069411 4.941664 12.123983 43 H 4.147418 2.789982 2.085688 5.107586 12.423517 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620617 1.516421 0.000000 15 C 4.651663 4.123916 2.679835 1.556809 0.000000 16 C 5.054773 5.058663 3.892843 2.587049 1.483644 17 C 5.768390 5.749573 4.984892 3.820854 2.456186 18 C 6.323609 5.872449 5.296601 4.363461 2.818346 19 C 5.754449 4.921011 4.476761 3.858976 2.417106 20 C 4.815789 3.857230 3.150639 2.663621 1.473781 21 C 5.482138 4.792821 2.596564 1.471411 1.575565 22 C 6.616661 6.176479 3.879161 2.616941 2.673205 23 C 8.507462 8.404663 6.080720 4.784810 4.870150 24 C 8.802692 8.378494 6.030824 4.829511 4.730000 25 C 10.203439 9.648873 7.307355 6.184194 5.974192 26 C 11.285937 10.868875 8.483733 7.328115 7.195640 27 C 12.579610 12.061616 9.688011 8.579705 8.374954 28 C 12.891498 12.166953 9.866477 8.845752 8.518958 29 C 11.965873 11.099467 8.883857 7.933781 7.525712 30 C 10.599856 9.794759 7.556429 6.562997 6.190476 31 C 14.291728 13.506370 11.228323 10.243971 9.882118 32 H 1.080276 3.135951 4.463153 4.879596 5.419908 33 H 3.151397 1.080335 2.874137 4.065701 4.433477 34 H 5.149549 5.491358 4.171493 2.767695 2.225736 35 H 7.391348 6.921462 6.321633 5.349448 3.795241 36 H 5.952340 4.887299 2.759248 2.183888 2.210241 37 H 9.278937 9.327621 7.024233 5.724510 5.841905 38 H 11.210051 10.980672 8.580055 7.379475 7.366649 39 H 13.431725 13.001140 10.602653 9.474141 9.315730 40 H 12.398644 11.382396 9.272055 8.418284 7.928020 41 H 9.924903 8.984273 6.846217 5.938453 5.481055 42 H 4.144445 2.665438 1.087237 2.176437 2.903287 43 H 3.897866 3.170899 1.093514 2.117905 3.548658 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751292 2.363667 1.343706 0.000000 20 C 2.443703 2.736066 2.361431 1.330510 0.000000 21 C 2.636337 3.729874 4.052067 3.624837 2.650159 22 C 3.092655 4.135011 4.649193 4.579704 3.878134 23 C 4.718193 5.569395 6.307004 6.611234 6.137375 24 C 4.833690 5.573187 6.001675 6.182337 5.779597 25 C 6.094662 6.660934 6.900951 7.105808 6.849905 26 C 7.172720 7.727986 8.082095 8.395390 8.157416 27 C 8.381232 8.833796 9.055008 9.369100 9.222054 28 C 8.656464 9.010098 9.005389 9.230121 9.168016 29 C 7.798030 8.124709 7.972108 8.083577 8.035581 30 C 6.483530 6.908632 6.851699 6.937817 6.793241 31 C 10.024047 10.306602 10.218824 10.447912 10.453122 32 H 5.582342 6.220310 6.902694 6.486656 5.656847 33 H 5.540261 6.146039 6.023095 4.903330 3.887689 34 H 1.082934 2.109717 3.401741 3.833866 3.432954 35 H 3.302326 2.193598 1.088351 2.161547 3.331129 36 H 3.478589 4.385025 4.368147 3.693206 2.727980 37 H 5.536808 6.330108 7.157616 7.569115 7.140505 38 H 7.225897 7.855959 8.393568 8.769909 8.468435 39 H 9.246931 9.701277 9.994727 10.366085 10.219150 40 H 8.292960 8.531395 8.197585 8.227300 8.255083 41 H 5.928150 6.327355 6.119285 6.070611 5.927839 42 H 4.310609 5.248959 5.263813 4.244434 2.945128 43 H 4.673818 5.869448 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721800 3.022996 2.507171 1.401102 27 C 7.282929 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127002 4.131785 3.772284 2.485396 1.400516 31 C 8.830995 7.726967 6.621925 5.705963 4.230997 32 H 6.309963 7.333523 9.053361 9.471160 10.902314 33 H 5.002887 6.454103 8.788203 8.598628 9.772778 34 H 2.964924 3.067700 4.270517 4.687957 6.036496 35 H 4.858420 5.260344 6.671354 6.278300 6.992165 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931545 3.482846 1.080083 2.212078 2.944516 38 H 6.292708 4.840156 2.723304 2.734310 2.161994 39 H 8.227902 6.868877 5.068887 4.654642 3.406432 40 H 6.951288 6.156306 5.896653 4.634810 3.406415 41 H 4.470460 3.733065 4.038160 2.675450 2.146507 42 H 2.751655 4.144000 6.479122 6.199314 7.343157 43 H 3.081657 4.108572 6.086777 6.124490 7.397219 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629704 12.757673 11.381154 33 H 11.050513 12.173473 12.159544 11.018948 9.769882 34 H 6.968389 8.247917 8.695377 7.980256 6.649377 35 H 8.122213 8.978990 8.848385 7.833075 6.839019 36 H 6.261123 7.325520 7.309320 6.224354 4.934102 37 H 2.912917 4.246632 5.282464 5.310204 4.312060 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148218 1.083455 42 H 8.601381 9.716050 9.741270 8.657726 7.390699 43 H 8.486354 9.700930 9.954386 9.052002 7.739466 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450373 4.167248 0.000000 34 H 10.092837 5.545547 6.112556 0.000000 35 H 9.976190 7.940916 7.014276 4.185935 0.000000 36 H 8.628588 6.877396 4.862726 3.975741 5.102254 37 H 6.624868 9.745704 9.765949 4.961052 7.463608 38 H 4.587226 11.773288 11.260098 6.861029 8.498105 39 H 2.673160 14.057184 13.151631 9.032893 9.902167 40 H 2.673733 13.235330 11.204420 8.595535 7.992978 41 H 4.601417 10.754049 8.888951 6.245468 6.144817 42 H 11.049362 5.193822 2.567973 4.796048 6.230217 43 H 11.315231 4.804203 3.524011 4.760388 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610028 2.252472 0.000000 39 H 8.324515 4.699804 2.461203 0.000000 40 H 6.547591 6.332087 4.958370 4.300149 0.000000 41 H 4.131943 4.784584 4.295095 4.957958 2.484111 42 H 2.488557 7.486896 8.828703 10.682540 8.926429 43 H 3.233013 6.967308 8.513390 10.567618 9.494015 41 42 43 41 H 0.000000 42 H 6.576242 0.000000 43 H 7.116785 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969628006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2626 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2313 1579. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000160 -0.000000687 2 9 -0.000000400 0.000000169 0.000000411 3 9 -0.000000803 0.000001429 0.000000555 4 8 0.000000271 0.000000886 -0.000000705 5 1 0.000000283 0.000001233 -0.000000849 6 7 -0.000000615 0.000002761 -0.000000359 7 7 0.000000087 0.000001926 -0.000000697 8 7 -0.000000282 0.000001932 -0.000000451 9 7 0.000000208 -0.000000525 -0.000000075 10 7 0.000000352 -0.000003443 0.000000796 11 6 -0.000000200 0.000002538 -0.000000652 12 6 -0.000000466 0.000002385 -0.000000205 13 6 -0.000000134 0.000001479 -0.000000364 14 6 0.000000032 0.000001061 -0.000000297 15 6 -0.000000405 0.000000689 0.000000029 16 6 -0.000000179 0.000000484 0.000000099 17 6 -0.000000391 0.000000472 0.000000462 18 6 -0.000000963 0.000000242 0.000000871 19 6 -0.000000832 0.000000909 0.000000895 20 6 -0.000000583 0.000000837 0.000000563 21 6 -0.000000070 0.000000381 0.000000020 22 6 0.000000248 -0.000000152 -0.000000296 23 6 0.000000678 -0.000000982 -0.000000558 24 6 0.000000405 -0.000001051 -0.000000164 25 6 0.000000414 -0.000001531 0.000000036 26 6 0.000000717 -0.000002052 -0.000000128 27 6 0.000000733 -0.000002574 0.000000004 28 6 0.000000384 -0.000002528 0.000000406 29 6 0.000000066 -0.000002023 0.000000587 30 6 0.000000099 -0.000001495 0.000000421 31 6 0.000000328 -0.000002972 0.000000796 32 1 -0.000000110 0.000002655 -0.000000839 33 1 -0.000000732 0.000002435 0.000000032 34 1 0.000000079 0.000000420 -0.000000228 35 1 -0.000000920 0.000000119 0.000001168 36 1 -0.000000230 0.000000440 0.000000082 37 1 0.000000929 -0.000001237 -0.000000765 38 1 0.000000990 -0.000002003 -0.000000493 39 1 0.000000955 -0.000002884 -0.000000110 40 1 -0.000000189 -0.000002043 0.000000947 41 1 -0.000000157 -0.000001183 0.000000574 42 1 -0.000000331 0.000001463 -0.000000117 43 1 0.000000112 0.000001493 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000058 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= 3.18D-12 DEPred=-7.86D-12 R=-4.05D-01 Trust test=-4.05D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.06733340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34130 0.65870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 -0.00000 0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 -0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 0.00000 -0.00000 0.00000 -0.00000 2.74869 R13 2.45707 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0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 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=-1.120825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602504 5.320574 7.275793 2 9 0 -1.119159 7.952031 3.828825 3 9 0 3.884847 9.618820 3.853058 4 8 0 3.103396 5.632187 4.900495 5 1 0 3.261712 5.388481 3.966744 6 7 0 5.284398 7.423981 0.958188 7 7 0 4.383080 6.024218 2.473704 8 7 0 4.961325 7.076818 3.091389 9 7 0 2.044162 7.546159 8.476810 10 7 0 -0.357453 9.391273 15.466272 11 6 0 4.599618 6.279321 1.195772 12 6 0 5.489950 7.900229 2.173454 13 6 0 4.931848 7.178741 4.542057 14 6 0 3.527093 6.935596 5.058854 15 6 0 2.413296 8.014037 4.917158 16 6 0 1.054577 7.524844 4.576905 17 6 0 0.110745 8.382442 4.145546 18 6 0 0.345732 9.813697 4.261814 19 6 0 1.634878 10.188159 4.203253 20 6 0 2.660065 9.353688 4.354602 21 6 0 3.056718 7.588224 6.290874 22 6 0 2.273429 6.928335 7.355952 23 6 0 0.972446 5.537698 8.855440 24 6 0 1.307102 6.770669 9.344716 25 6 0 0.949173 7.317500 10.667128 26 6 0 0.335723 6.520332 11.642468 27 6 0 -0.004024 7.049155 12.877399 28 6 0 0.273115 8.393235 13.154177 29 6 0 0.890766 9.198532 12.191441 30 6 0 1.224900 8.659419 10.958116 31 6 0 -0.076178 8.946303 14.435018 32 1 0 4.250947 5.616882 0.416927 33 1 0 5.997907 8.817135 2.434963 34 1 0 0.823177 6.473125 4.691307 35 1 0 -0.477180 10.450430 4.581019 36 1 0 3.682834 8.380611 6.688898 37 1 0 0.394921 4.755512 9.325790 38 1 0 0.127388 5.474660 11.443546 39 1 0 -0.477896 6.429122 13.629903 40 1 0 1.103665 10.238275 12.413230 41 1 0 1.703070 9.273199 10.204124 42 1 0 5.311352 8.158867 4.820295 43 1 0 5.575030 6.403486 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119923 0.000000 3 F 5.949717 5.274358 0.000000 4 O 2.826981 4.935598 4.195359 0.000000 5 H 3.702350 5.077681 4.277498 0.977930 0.000000 6 N 7.608732 7.037396 3.893113 4.848616 4.157635 7 N 5.593459 5.985604 3.882269 2.771388 1.972510 8 N 5.645823 6.187253 2.863690 2.968455 2.550572 9 N 2.567242 5.636941 5.391023 4.192290 5.145746 10 N 9.353927 11.750820 12.365906 11.736432 12.702749 11 C 6.846061 6.514241 4.327161 4.047522 3.203416 12 C 6.913807 6.813462 2.889807 4.275092 3.806549 13 C 4.691548 6.141772 2.743158 2.421476 2.515029 14 C 3.350695 4.912614 2.963381 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918328 16 C 3.527467 2.338214 3.594318 2.807938 3.131739 17 C 4.625886 1.340982 3.982213 4.133982 4.350214 18 C 5.554431 2.408150 3.567967 5.049519 5.307781 19 C 5.756295 3.567238 2.347157 4.837310 5.073405 20 C 5.090953 4.064926 1.349790 3.787362 4.029303 21 C 2.868282 4.861275 3.279034 2.400295 3.206630 22 C 1.743979 4.999823 4.701664 2.897950 3.851569 23 C 1.714468 5.955726 7.082476 4.493492 5.400218 24 C 2.543713 6.140637 6.701869 4.926857 5.886725 25 C 3.989449 7.172379 7.768256 6.382399 7.346026 26 C 4.702340 8.075857 9.103396 7.341867 8.292119 27 C 6.078397 9.161627 10.157029 8.677261 9.634451 28 C 6.764903 9.439030 10.052736 9.151893 10.117766 29 C 6.301485 8.690622 8.869600 8.412636 9.369286 30 C 4.984974 7.538024 7.647066 7.027635 7.982914 31 C 8.198681 10.703631 11.319005 10.583014 11.549215 32 H 7.358403 6.777315 5.287394 4.628119 3.692147 33 H 7.414792 7.303690 2.668092 4.959933 4.646373 34 H 2.935182 2.589152 4.468992 2.439331 2.765483 35 H 6.156486 2.686993 4.499865 6.011494 6.322973 36 H 3.746471 5.605607 3.100962 3.329861 4.066978 37 H 2.445412 6.536574 8.110620 5.261904 6.110525 38 H 4.423785 8.104026 9.429108 7.189782 8.107650 39 H 6.777289 9.939396 11.171141 9.469072 10.413656 40 H 7.129227 9.157504 9.021931 9.036380 9.976011 41 H 4.920211 7.096119 6.724258 6.583796 7.511679 42 H 5.276450 6.509782 2.258745 3.356429 3.550297 43 H 4.720331 6.964691 3.799638 2.590054 2.717231 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188024 6.619979 6.142710 0.000000 10 N 15.690290 14.234343 13.666888 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424135 12 C 1.321338 2.198801 1.341661 7.192435 14.598436 13 C 3.609509 2.431492 1.454543 4.894487 12.337360 14 C 4.487996 2.871641 2.438829 3.775486 11.376923 15 C 4.925935 3.716166 3.271737 3.609196 10.993527 16 C 5.567466 4.213581 4.203590 4.023554 11.138029 17 C 6.151795 5.158403 5.132643 4.816359 11.375226 18 C 6.404303 5.818733 5.492185 5.078640 11.234446 19 C 5.611606 5.280375 4.688490 5.040929 11.465600 20 C 4.706009 4.194273 3.475002 4.543027 11.514166 21 C 5.781615 4.333144 3.758427 2.409431 9.954671 22 C 7.088228 5.394849 5.043147 1.300228 8.874959 23 C 9.193345 7.252288 7.176652 2.307780 7.766709 24 C 9.304814 7.565027 7.249219 1.377644 6.863800 25 C 10.633392 8.977555 8.575962 2.459426 5.388839 26 C 11.809310 10.034613 9.737907 3.740651 4.831591 27 C 13.045133 11.337285 10.973671 4.879268 3.508944 28 C 13.220990 11.686597 11.179087 5.072663 2.596050 29 C 12.191760 10.803099 10.192256 4.226008 3.509945 30 C 10.862982 9.428872 8.851604 2.840320 4.833521 31 C 14.583490 13.095670 12.551865 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185368 33 H 2.151938 3.226383 2.129342 7.331535 14.509833 34 H 5.894302 4.218079 4.477551 4.119738 11.225388 35 H 7.448496 6.903207 6.570967 5.474408 10.937315 36 H 6.026706 4.879630 4.034413 2.564797 9.715330 37 H 10.052088 8.029079 8.068970 3.350892 7.730580 38 H 11.846407 9.943390 9.782249 4.094711 5.635357 39 H 13.955864 12.175952 11.877075 5.844905 3.487276 40 H 12.514662 11.283041 10.572278 4.860805 3.489032 41 H 10.086271 8.803279 8.125966 2.466298 5.652423 42 H 3.931495 3.305283 2.069411 4.941664 12.123984 43 H 4.147418 2.789980 2.085688 5.107588 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620616 1.516421 0.000000 15 C 4.651661 4.123914 2.679836 1.556809 0.000000 16 C 5.054771 5.058659 3.892843 2.587049 1.483644 17 C 5.768385 5.749567 4.984891 3.820854 2.456185 18 C 6.323604 5.872443 5.296601 4.363461 2.818346 19 C 5.754445 4.921005 4.476761 3.858976 2.417106 20 C 4.815787 3.857227 3.150639 2.663621 1.473781 21 C 5.482138 4.792819 2.596564 1.471411 1.575565 22 C 6.616660 6.176477 3.879161 2.616941 2.673205 23 C 8.507461 8.404662 6.080720 4.784810 4.870151 24 C 8.802691 8.378492 6.030824 4.829511 4.730000 25 C 10.203438 9.648872 7.307355 6.184194 5.974192 26 C 11.285935 10.868873 8.483731 7.328114 7.195641 27 C 12.579609 12.061614 9.688010 8.579704 8.374955 28 C 12.891498 12.166952 9.866478 8.845752 8.518958 29 C 11.965873 11.099467 8.883860 7.933782 7.525711 30 C 10.599856 9.794759 7.556432 6.562998 6.190474 31 C 14.291728 13.506369 11.228324 10.243971 9.882118 32 H 1.080276 3.135951 4.463152 4.879596 5.419907 33 H 3.151397 1.080335 2.874137 4.065700 4.433474 34 H 5.149547 5.491356 4.171492 2.767695 2.225736 35 H 7.391342 6.921456 6.321633 5.349448 3.795242 36 H 5.952340 4.887298 2.759249 2.183888 2.210241 37 H 9.278937 9.327620 7.024233 5.724510 5.841906 38 H 11.210049 10.980669 8.580051 7.379473 7.366652 39 H 13.431723 13.001137 10.602650 9.474140 9.315732 40 H 12.398644 11.382398 9.272059 8.418285 7.928018 41 H 9.924903 8.984274 6.846222 5.938455 5.481051 42 H 4.144445 2.665438 1.087237 2.176438 2.903289 43 H 3.897866 3.170900 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363667 1.343707 0.000000 20 C 2.443703 2.736066 2.361431 1.330510 0.000000 21 C 2.636337 3.729875 4.052068 3.624838 2.650159 22 C 3.092656 4.135013 4.649195 4.579706 3.878134 23 C 4.718194 5.569398 6.307007 6.611236 6.137376 24 C 4.833691 5.573190 6.001679 6.182339 5.779597 25 C 6.094662 6.660937 6.900955 7.105811 6.849905 26 C 7.172724 7.727995 8.082104 8.395396 8.157418 27 C 8.381235 8.833803 9.055017 9.369106 9.222056 28 C 8.656464 9.010100 9.005394 9.230124 9.168016 29 C 7.798027 8.124707 7.972107 8.083577 8.035580 30 C 6.483526 6.908629 6.851697 6.937816 6.793239 31 C 10.024047 10.306604 10.218829 10.447914 10.453122 32 H 5.582340 6.220305 6.902688 6.486652 5.656846 33 H 5.540257 6.146033 6.023089 4.903324 3.887685 34 H 1.082934 2.109717 3.401741 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385026 4.368148 3.693207 2.727979 37 H 5.536809 6.330111 7.157619 7.569117 7.140505 38 H 7.225904 7.855971 8.393581 8.769917 8.468438 39 H 9.246937 9.701287 9.994739 10.366093 10.219153 40 H 8.292955 8.531389 8.197580 8.227297 8.255081 41 H 5.928143 6.327346 6.119278 6.070606 5.927835 42 H 4.310609 5.248960 5.263814 4.244435 2.945129 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282928 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488539 5.517926 4.953512 3.764532 2.421822 30 C 5.127003 4.131785 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309962 7.333522 9.053360 9.471159 10.902313 33 H 5.002886 6.454102 8.788202 8.598626 9.772777 34 H 2.964923 3.067700 4.270517 4.687957 6.036496 35 H 4.858422 5.260348 6.671359 6.278305 6.992171 36 H 1.085505 2.130842 4.485784 3.910164 4.942612 37 H 4.931545 3.482847 1.080083 2.212078 2.944515 38 H 6.292707 4.840154 2.723305 2.734310 2.161994 39 H 8.227901 6.868876 5.068887 4.654642 3.406432 40 H 6.951289 6.156307 5.896653 4.634809 3.406415 41 H 4.470462 3.733066 4.038159 2.675450 2.146507 42 H 2.751656 4.144000 6.479122 6.199315 7.343157 43 H 3.081658 4.108573 6.086777 6.124490 7.397220 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923001 13.244604 13.629703 12.757673 11.381153 33 H 11.050511 12.173471 12.159544 11.018949 9.769883 34 H 6.968392 8.247920 8.695376 7.980253 6.649373 35 H 8.122225 8.979001 8.848391 7.833074 6.839017 36 H 6.261121 7.325519 7.309321 6.224357 4.934105 37 H 2.912918 4.246632 5.282463 5.310202 4.312058 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083455 42 H 8.601379 9.716049 9.741271 8.657730 7.390703 43 H 8.486351 9.700928 9.954387 9.052007 7.739472 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450372 4.167248 0.000000 34 H 10.092837 5.545546 6.112553 0.000000 35 H 9.976196 7.940909 7.014269 4.185935 0.000000 36 H 8.628588 6.877396 4.862724 3.975741 5.102256 37 H 6.624868 9.745703 9.765948 4.961052 7.463612 38 H 4.587226 11.773287 11.260094 6.861035 8.498122 39 H 2.673160 14.057183 13.151628 9.032897 9.902182 40 H 2.673733 13.235329 11.204421 8.595530 7.992972 41 H 4.601417 10.754048 8.888953 6.245461 6.144809 42 H 11.049363 5.193822 2.567973 4.796048 6.230218 43 H 11.315233 4.804202 3.524012 4.760387 7.290846 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610025 2.252474 0.000000 39 H 8.324513 4.699805 2.461203 0.000000 40 H 6.547595 6.332085 4.958371 4.300149 0.000000 41 H 4.131947 4.784582 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828698 10.682537 8.926434 43 H 3.233014 6.967307 8.513384 10.567614 9.494022 41 42 43 41 H 0.000000 42 H 6.576249 0.000000 43 H 7.116794 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266061 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3970297426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000007 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1969 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2496 1724. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 2 cycles NFock= 2 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 0.000000626 -0.000000170 -0.000000664 2 9 -0.000000430 0.000000178 0.000000412 3 9 -0.000000869 0.000001434 0.000000537 4 8 0.000000320 0.000000895 -0.000000734 5 1 0.000000282 0.000001240 -0.000000813 6 7 -0.000000524 0.000002728 -0.000000360 7 7 0.000000015 0.000002010 -0.000000716 8 7 -0.000000255 0.000001938 -0.000000444 9 7 0.000000195 -0.000000536 -0.000000101 10 7 0.000000366 -0.000003457 0.000000776 11 6 -0.000000197 0.000002484 -0.000000652 12 6 -0.000000515 0.000002391 -0.000000190 13 6 -0.000000128 0.000001461 -0.000000385 14 6 -0.000000023 0.000001011 -0.000000321 15 6 -0.000000384 0.000000748 0.000000044 16 6 -0.000000149 0.000000506 0.000000094 17 6 -0.000000373 0.000000346 0.000000478 18 6 -0.000000988 0.000000337 0.000000904 19 6 -0.000000792 0.000000917 0.000000878 20 6 -0.000000534 0.000000783 0.000000556 21 6 -0.000000089 0.000000387 -0.000000002 22 6 0.000000251 -0.000000134 -0.000000304 23 6 0.000000695 -0.000000973 -0.000000570 24 6 0.000000385 -0.000001044 -0.000000113 25 6 0.000000413 -0.000001526 0.000000039 26 6 0.000000685 -0.000002005 -0.000000198 27 6 0.000000643 -0.000002673 -0.000000055 28 6 0.000000414 -0.000002567 0.000000317 29 6 0.000000196 -0.000001976 0.000000521 30 6 0.000000139 -0.000001577 0.000000429 31 6 0.000000266 -0.000002885 0.000000990 32 1 -0.000000104 0.000002648 -0.000000840 33 1 -0.000000727 0.000002434 0.000000040 34 1 0.000000074 0.000000441 -0.000000244 35 1 -0.000000939 0.000000116 0.000001182 36 1 -0.000000232 0.000000436 0.000000095 37 1 0.000000931 -0.000001240 -0.000000756 38 1 0.000000930 -0.000001981 -0.000000503 39 1 0.000000887 -0.000002860 -0.000000109 40 1 -0.000000134 -0.000002046 0.000000996 41 1 -0.000000101 -0.000001194 0.000000607 42 1 -0.000000338 0.000001471 -0.000000110 43 1 0.000000112 0.000001502 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000045 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= -3.87D-11 DEPred=-1.12D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.20972873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73345 0.26655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 -0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 -0.00000 0.00000 0.00000 2.55073 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 -0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 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-0.00000 -0.00000 -3.14137 D108 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 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 0.000007 0.000004 NO Predicted change in Energy=-4.810252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602500 5.320576 7.275792 2 9 0 -1.119159 7.952026 3.828818 3 9 0 3.884845 9.618822 3.853060 4 8 0 3.103397 5.632188 4.900495 5 1 0 3.261716 5.388480 3.966745 6 7 0 5.284397 7.423982 0.958189 7 7 0 4.383088 6.024215 2.473707 8 7 0 4.961327 7.076820 3.091391 9 7 0 2.044160 7.546159 8.476810 10 7 0 -0.357444 9.391271 15.466276 11 6 0 4.599624 6.279318 1.195775 12 6 0 5.489946 7.900232 2.173454 13 6 0 4.931847 7.178745 4.542059 14 6 0 3.527092 6.935597 5.058855 15 6 0 2.413294 8.014037 4.917157 16 6 0 1.054576 7.524842 4.576903 17 6 0 0.110744 8.382439 4.145541 18 6 0 0.345729 9.813694 4.261807 19 6 0 1.634874 10.188158 4.203249 20 6 0 2.660062 9.353688 4.354601 21 6 0 3.056715 7.588226 6.290874 22 6 0 2.273427 6.928336 7.355951 23 6 0 0.972443 5.537699 8.855439 24 6 0 1.307100 6.770669 9.344716 25 6 0 0.949173 7.317501 10.667128 26 6 0 0.335715 6.520334 11.642465 27 6 0 -0.004029 7.049157 12.877397 28 6 0 0.273119 8.393234 13.154179 29 6 0 0.890778 9.198529 12.191446 30 6 0 1.224909 8.659417 10.958120 31 6 0 -0.076171 8.946301 14.435021 32 1 0 4.250957 5.616875 0.416931 33 1 0 5.997897 8.817142 2.434962 34 1 0 0.823177 6.473123 4.691304 35 1 0 -0.477186 10.450427 4.581010 36 1 0 3.682829 8.380614 6.688898 37 1 0 0.394918 4.755513 9.325789 38 1 0 0.127372 5.474664 11.443541 39 1 0 -0.477908 6.429125 13.629899 40 1 0 1.103684 10.238270 12.413238 41 1 0 1.703085 9.273195 10.204131 42 1 0 5.311349 8.158871 4.820296 43 1 0 5.575030 6.403490 4.967580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949715 5.274358 0.000000 4 O 2.826982 4.935597 4.195359 0.000000 5 H 3.702351 5.077682 4.277500 0.977930 0.000000 6 N 7.608731 7.037391 3.893115 4.848615 4.157633 7 N 5.593460 5.985608 3.882275 2.771389 1.972510 8 N 5.645823 6.187252 2.863692 2.968455 2.550571 9 N 2.567241 5.636945 5.391022 4.192290 5.145746 10 N 9.353928 11.750833 12.365904 11.736433 12.702750 11 C 6.846061 6.514243 4.327166 4.047521 3.203415 12 C 6.913806 6.813457 2.889806 4.275091 3.806547 13 C 4.691549 6.141771 2.743157 2.421476 2.515029 14 C 3.350695 4.912614 2.963380 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918330 16 C 3.527466 2.338214 3.594318 2.807938 3.131741 17 C 4.625885 1.340982 3.982214 4.133982 4.350216 18 C 5.554430 2.408150 3.567967 5.049520 5.307783 19 C 5.756294 3.567238 2.347157 4.837311 5.073407 20 C 5.090952 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861275 3.279033 2.400295 3.206630 22 C 1.743979 4.999825 4.701663 2.897950 3.851570 23 C 1.714468 5.955728 7.082475 4.493492 5.400219 24 C 2.543713 6.140641 6.701868 4.926857 5.886726 25 C 3.989449 7.172386 7.768255 6.382399 7.346027 26 C 4.702340 8.075859 9.103394 7.341868 8.292120 27 C 6.078397 9.161631 10.157027 8.677261 9.634452 28 C 6.764903 9.439040 10.052734 9.151893 10.117767 29 C 6.301486 8.690637 8.869599 8.412636 9.369286 30 C 4.984974 7.538038 7.647065 7.027634 7.982915 31 C 8.198682 10.703642 11.319003 10.583014 11.549216 32 H 7.358403 6.777319 5.287400 4.628118 3.692146 33 H 7.414791 7.303681 2.668086 4.959931 4.646371 34 H 2.935181 2.589152 4.468992 2.439331 2.765486 35 H 6.156485 2.686993 4.499865 6.011495 6.322975 36 H 3.746471 5.605608 3.100959 3.329860 4.066978 37 H 2.445412 6.536576 8.110619 5.261905 6.110526 38 H 4.423785 8.104022 9.429107 7.189783 8.107652 39 H 6.777289 9.939398 11.171139 9.469073 10.413658 40 H 7.129227 9.157522 9.021930 9.036379 9.976011 41 H 4.920211 7.096137 6.724257 6.583795 7.511679 42 H 5.276451 6.509781 2.258743 3.356429 3.550297 43 H 4.720333 6.964691 3.799637 2.590054 2.717230 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188023 6.619980 6.142710 0.000000 10 N 15.690289 14.234344 13.666887 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424137 12 C 1.321338 2.198802 1.341661 7.192434 14.598434 13 C 3.609509 2.431492 1.454543 4.894486 12.337358 14 C 4.487995 2.871643 2.438829 3.775485 11.376923 15 C 4.925934 3.716171 3.271738 3.609197 10.993529 16 C 5.567463 4.213586 4.203590 4.023557 11.138034 17 C 6.151791 5.158407 5.132643 4.816363 11.375236 18 C 6.404300 5.818739 5.492185 5.078645 11.234456 19 C 5.611604 5.280380 4.688490 5.040932 11.465606 20 C 4.706008 4.194278 3.475003 4.543028 11.514169 21 C 5.781614 4.333146 3.758427 2.409430 9.954670 22 C 7.088227 5.394851 5.043147 1.300228 8.874959 23 C 9.193344 7.252289 7.176652 2.307780 7.766710 24 C 9.304813 7.565029 7.249219 1.377644 6.863800 25 C 10.633391 8.977556 8.575961 2.459426 5.388839 26 C 11.809309 10.034615 9.737907 3.740652 4.831591 27 C 13.045132 11.337287 10.973671 4.879269 3.508945 28 C 13.220988 11.686598 11.179086 5.072663 2.596051 29 C 12.191759 10.803099 10.192254 4.226008 3.509945 30 C 10.862981 9.428873 8.851602 2.840319 4.833521 31 C 14.583489 13.095671 12.551864 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576348 16.185371 33 H 2.151938 3.226383 2.129342 7.331532 14.509829 34 H 5.894300 4.218083 4.477551 4.119740 11.225394 35 H 7.448492 6.903212 6.570967 5.474414 10.937329 36 H 6.026706 4.879632 4.034413 2.564796 9.715328 37 H 10.052087 8.029080 8.068970 3.350892 7.730581 38 H 11.846407 9.943392 9.782251 4.094712 5.635357 39 H 13.955863 12.175953 11.877076 5.844905 3.487277 40 H 12.514660 11.283041 10.572275 4.860804 3.489032 41 H 10.086269 8.803280 8.125963 2.466297 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123981 43 H 4.147419 2.789978 2.085687 5.107586 12.423514 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620615 1.516421 0.000000 15 C 4.651664 4.123911 2.679836 1.556810 0.000000 16 C 5.054772 5.058655 3.892843 2.587049 1.483644 17 C 5.768387 5.749562 4.984891 3.820854 2.456185 18 C 6.323606 5.872438 5.296600 4.363461 2.818346 19 C 5.754449 4.921001 4.476761 3.858977 2.417107 20 C 4.815790 3.857224 3.150639 2.663621 1.473781 21 C 5.482138 4.792818 2.596564 1.471410 1.575565 22 C 6.616660 6.176476 3.879161 2.616941 2.673205 23 C 8.507462 8.404661 6.080720 4.784810 4.870151 24 C 8.802692 8.378491 6.030823 4.829511 4.730001 25 C 10.203439 9.648871 7.307354 6.184194 5.974194 26 C 11.285936 10.868873 8.483732 7.328114 7.195642 27 C 12.579610 12.061613 9.688010 8.579704 8.374955 28 C 12.891499 12.166950 9.866476 8.845752 8.518960 29 C 11.965874 11.099464 8.883856 7.933781 7.525714 30 C 10.599856 9.794756 7.556429 6.562997 6.190477 31 C 14.291729 13.506367 11.228322 10.243971 9.882120 32 H 1.080276 3.135951 4.463152 4.879597 5.419910 33 H 3.151397 1.080335 2.874137 4.065698 4.433469 34 H 5.149548 5.491352 4.171492 2.767695 2.225735 35 H 7.391344 6.921451 6.321634 5.349449 3.795242 36 H 5.952341 4.887297 2.759248 2.183888 2.210241 37 H 9.278937 9.327619 7.024233 5.724510 5.841906 38 H 11.210050 10.980669 8.580054 7.379474 7.366651 39 H 13.431724 13.001137 10.602651 9.474140 9.315732 40 H 12.398644 11.382394 9.272054 8.418284 7.928021 41 H 9.924904 8.984270 6.846217 5.938453 5.481055 42 H 4.144445 2.665438 1.087237 2.176438 2.903288 43 H 3.897865 3.170901 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361431 1.330510 0.000000 21 C 2.636337 3.729876 4.052069 3.624839 2.650159 22 C 3.092657 4.135014 4.649197 4.579707 3.878134 23 C 4.718194 5.569399 6.307008 6.611237 6.137375 24 C 4.833693 5.573194 6.001683 6.182341 5.779597 25 C 6.094666 6.660943 6.900961 7.105814 6.849906 26 C 7.172724 7.727996 8.082106 8.395396 8.157417 27 C 8.381237 8.833806 9.055020 9.369108 9.222056 28 C 8.656469 9.010108 9.005402 9.230129 9.168018 29 C 7.798034 8.124719 7.972119 8.083585 8.035583 30 C 6.483534 6.908640 6.851709 6.937824 6.793242 31 C 10.024053 10.306614 10.218838 10.447920 10.453124 32 H 5.582343 6.220309 6.902693 6.486658 5.656851 33 H 5.540250 6.146024 6.023079 4.903315 3.887678 34 H 1.082934 2.109717 3.401740 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385027 4.368149 3.693208 2.727979 37 H 5.536809 6.330112 7.157620 7.569118 7.140505 38 H 7.225902 7.855968 8.393578 8.769915 8.468437 39 H 9.246937 9.701288 9.994740 10.366093 10.219152 40 H 8.292964 8.531404 8.197596 8.227307 8.255085 41 H 5.928153 6.327362 6.119294 6.070617 5.927840 42 H 4.310609 5.248959 5.263814 4.244434 2.945129 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097849 4.721800 3.022997 2.507171 1.401102 27 C 7.282929 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127002 4.131785 3.772283 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705964 4.230997 32 H 6.309964 7.333523 9.053361 9.471161 10.902315 33 H 5.002883 6.454099 8.788200 8.598623 9.772774 34 H 2.964923 3.067701 4.270517 4.687959 6.036499 35 H 4.858424 5.260351 6.671361 6.278311 6.992179 36 H 1.085505 2.130841 4.485784 3.910164 4.942611 37 H 4.931545 3.482847 1.080083 2.212079 2.944516 38 H 6.292708 4.840155 2.723305 2.734310 2.161994 39 H 8.227901 6.868877 5.068888 4.654642 3.406432 40 H 6.951288 6.156306 5.896653 4.634810 3.406416 41 H 4.470460 3.733065 4.038160 2.675450 2.146507 42 H 2.751656 4.144000 6.479123 6.199314 7.343156 43 H 3.081658 4.108572 6.086777 6.124489 7.397218 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399987 0.000000 29 C 2.789659 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455719 1.438208 2.456061 3.723433 32 H 11.923002 13.244605 13.629705 12.757675 11.381155 33 H 11.050509 12.173469 12.159540 11.018943 9.769878 34 H 6.968392 8.247921 8.695380 7.980259 6.649379 35 H 8.122228 8.979007 8.848403 7.833091 6.839033 36 H 6.261122 7.325519 7.309320 6.224354 4.934102 37 H 2.912918 4.246632 5.282464 5.310204 4.312059 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148218 1.083455 42 H 8.601380 9.716049 9.741268 8.657725 7.390698 43 H 8.486352 9.700928 9.954384 9.052000 7.739465 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450368 4.167248 0.000000 34 H 10.092842 5.545549 6.112548 0.000000 35 H 9.976209 7.940914 7.014260 4.185935 0.000000 36 H 8.628587 6.877397 4.862722 3.975741 5.102259 37 H 6.624869 9.745704 9.765946 4.961052 7.463614 38 H 4.587227 11.773288 11.260094 6.861032 8.498119 39 H 2.673161 14.057185 13.151626 9.032897 9.902184 40 H 2.673734 13.235332 11.204415 8.595538 7.992994 41 H 4.601418 10.754051 8.888947 6.245470 6.144830 42 H 11.049361 5.193823 2.567973 4.796048 6.230218 43 H 11.315229 4.804200 3.524015 4.760388 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610027 2.252473 0.000000 39 H 8.324514 4.699805 2.461203 0.000000 40 H 6.547591 6.332087 4.958371 4.300149 0.000000 41 H 4.131943 4.784584 4.295095 4.957958 2.484111 42 H 2.488558 7.486896 8.828701 10.682538 8.926428 43 H 3.233013 6.967308 8.513388 10.567615 9.494013 41 42 43 41 H 0.000000 42 H 6.576243 0.000000 43 H 7.116785 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266059 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968519282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1796 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1926 1803. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000609 -0.000000273 -0.000000692 2 9 -0.000000280 0.000000194 0.000000443 3 9 -0.000000763 0.000001445 0.000000502 4 8 0.000000261 0.000000879 -0.000000693 5 1 0.000000288 0.000001223 -0.000000887 6 7 -0.000000538 0.000002701 -0.000000370 7 7 -0.000000042 0.000002010 -0.000000738 8 7 -0.000000260 0.000001864 -0.000000394 9 7 0.000000170 -0.000000519 0.000000030 10 7 0.000000349 -0.000003445 0.000000815 11 6 -0.000000180 0.000002511 -0.000000617 12 6 -0.000000507 0.000002436 -0.000000232 13 6 -0.000000108 0.000001457 -0.000000367 14 6 0.000000075 0.000001051 -0.000000336 15 6 -0.000000308 0.000000555 0.000000125 16 6 -0.000000286 0.000000510 0.000000049 17 6 -0.000000521 0.000000542 0.000000418 18 6 -0.000000814 0.000000275 0.000000921 19 6 -0.000001084 0.000000810 0.000000893 20 6 -0.000000555 0.000001015 0.000000536 21 6 -0.000000042 0.000000415 -0.000000033 22 6 0.000000156 -0.000000142 -0.000000216 23 6 0.000000701 -0.000000932 -0.000000565 24 6 0.000000445 -0.000001027 -0.000000259 25 6 0.000000437 -0.000001522 0.000000004 26 6 0.000000689 -0.000002023 -0.000000088 27 6 0.000000743 -0.000002333 0.000000078 28 6 0.000000373 -0.000002525 0.000000448 29 6 -0.000000013 -0.000002140 0.000000767 30 6 0.000000096 -0.000001492 0.000000472 31 6 0.000000405 -0.000003089 0.000000489 32 1 -0.000000110 0.000002656 -0.000000845 33 1 -0.000000718 0.000002453 0.000000044 34 1 0.000000074 0.000000335 -0.000000226 35 1 -0.000000877 0.000000089 0.000001158 36 1 -0.000000207 0.000000482 0.000000108 37 1 0.000000934 -0.000001244 -0.000000765 38 1 0.000000967 -0.000002023 -0.000000516 39 1 0.000000947 -0.000002864 -0.000000157 40 1 -0.000000168 -0.000002088 0.000000941 41 1 -0.000000126 -0.000001193 0.000000570 42 1 -0.000000327 0.000001481 -0.000000109 43 1 0.000000113 0.000001486 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003445 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000038 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= -4.55D-13 DEPred=-4.81D-12 R= 9.45D-02 Trust test= 9.45D-02 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.09708347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 0.00000 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2.09681 A7 2.27488 -0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 -0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.063871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602492 5.320577 7.275792 2 9 0 -1.119147 7.952042 3.828797 3 9 0 3.884866 9.618823 3.853085 4 8 0 3.103388 5.632186 4.900495 5 1 0 3.261708 5.388479 3.966744 6 7 0 5.284382 7.423986 0.958191 7 7 0 4.383084 6.024210 2.473707 8 7 0 4.961324 7.076813 3.091392 9 7 0 2.044159 7.546157 8.476812 10 7 0 -0.357444 9.391269 15.466277 11 6 0 4.599613 6.279320 1.195774 12 6 0 5.489937 7.900232 2.173457 13 6 0 4.931848 7.178732 4.542061 14 6 0 3.527092 6.935593 5.058857 15 6 0 2.413299 8.014039 4.917160 16 6 0 1.054581 7.524850 4.576899 17 6 0 0.110756 8.382451 4.145528 18 6 0 0.345746 9.813704 4.261795 19 6 0 1.634893 10.188165 4.203247 20 6 0 2.660076 9.353691 4.354609 21 6 0 3.056716 7.588221 6.290877 22 6 0 2.273424 6.928334 7.355952 23 6 0 0.972435 5.537700 8.855439 24 6 0 1.307096 6.770669 9.344717 25 6 0 0.949170 7.317500 10.667130 26 6 0 0.335748 6.520323 11.642480 27 6 0 -0.003996 7.049146 12.877413 28 6 0 0.273117 8.393232 13.154181 29 6 0 0.890741 9.198538 12.191434 30 6 0 1.224873 8.659426 10.958108 31 6 0 -0.076172 8.946300 14.435022 32 1 0 4.250944 5.616880 0.416929 33 1 0 5.997887 8.817141 2.434966 34 1 0 0.823175 6.473133 4.691302 35 1 0 -0.477169 10.450441 4.580989 36 1 0 3.682834 8.380606 6.688902 37 1 0 0.394904 4.755516 9.325787 38 1 0 0.127435 5.474645 11.443567 39 1 0 -0.477846 6.429106 13.629925 40 1 0 1.103622 10.238287 12.413215 41 1 0 1.703023 9.273212 10.204108 42 1 0 5.311359 8.158853 4.820302 43 1 0 5.575025 6.403470 4.967577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119932 0.000000 3 F 5.949712 5.274362 0.000000 4 O 2.826982 4.935592 4.195360 0.000000 5 H 3.702351 5.077675 4.277505 0.977930 0.000000 6 N 7.608727 7.037358 3.893117 4.848612 4.157630 7 N 5.593462 5.985596 3.882286 2.771390 1.972511 8 N 5.645823 6.187238 2.863695 2.968454 2.550569 9 N 2.567242 5.636957 5.391010 4.192290 5.145747 10 N 9.353927 11.750852 12.365889 11.736432 12.702750 11 C 6.846060 6.514218 4.327175 4.047521 3.203414 12 C 6.913803 6.813430 2.889802 4.275088 3.806544 13 C 4.691550 6.141766 2.743155 2.421475 2.515027 14 C 3.350696 4.912612 2.963378 1.379664 1.912250 15 C 3.670871 3.696830 2.423448 2.479864 2.918330 16 C 3.527471 2.338213 3.594321 2.807936 3.131738 17 C 4.625894 1.340982 3.982217 4.133978 4.350210 18 C 5.554438 2.408149 3.567968 5.049517 5.307778 19 C 5.756301 3.567239 2.347157 4.837311 5.073405 20 C 5.090953 4.064926 1.349790 3.787362 4.029305 21 C 2.868282 4.861279 3.279025 2.400294 3.206630 22 C 1.743978 4.999834 4.701654 2.897950 3.851570 23 C 1.714468 5.955744 7.082469 4.493493 5.400220 24 C 2.543713 6.140657 6.701858 4.926857 5.886726 25 C 3.989449 7.172404 7.768243 6.382399 7.346027 26 C 4.702340 8.075902 9.103385 7.341866 8.292119 27 C 6.078397 9.161672 10.157016 8.677259 9.634451 28 C 6.764902 9.439059 10.052720 9.151893 10.117767 29 C 6.301485 8.690633 8.869582 8.412637 9.369287 30 C 4.984973 7.538030 7.647048 7.027636 7.982916 31 C 8.198680 10.703661 11.318989 10.583013 11.549215 32 H 7.358403 6.777293 5.287412 4.628118 3.692146 33 H 7.414786 7.303652 2.668072 4.959928 4.646368 34 H 2.935185 2.589151 4.468996 2.439329 2.765484 35 H 6.156497 2.686992 4.499865 6.011493 6.322970 36 H 3.746471 5.605612 3.100944 3.329860 4.066978 37 H 2.445412 6.536592 8.110613 5.261906 6.110527 38 H 4.423786 8.104085 9.429099 7.189778 8.107649 39 H 6.777289 9.939452 11.171130 9.469069 10.413656 40 H 7.129226 9.157502 9.021911 9.036382 9.976013 41 H 4.920210 7.096106 6.724238 6.583799 7.511681 42 H 5.276452 6.509782 2.258739 3.356428 3.550296 43 H 4.720332 6.964685 3.799635 2.590052 2.717224 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188017 6.619982 6.142709 0.000000 10 N 15.690283 14.234345 13.666886 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424134 12 C 1.321338 2.198802 1.341661 7.192429 14.598429 13 C 3.609509 2.431492 1.454543 4.894488 12.337359 14 C 4.487991 2.871645 2.438828 3.775485 11.376922 15 C 4.925923 3.716172 3.271735 3.609196 10.993528 16 C 5.567444 4.213582 4.203583 4.023560 11.138038 17 C 6.151762 5.158399 5.132631 4.816373 11.375249 18 C 6.404270 5.818731 5.492174 5.078656 11.234472 19 C 5.611581 5.280377 4.688483 5.040938 11.465614 20 C 4.705995 4.194280 3.475000 4.543026 11.514166 21 C 5.781609 4.333148 3.758426 2.409430 9.954670 22 C 7.088222 5.394852 5.043146 1.300228 8.874958 23 C 9.193340 7.252291 7.176652 2.307781 7.766708 24 C 9.304807 7.565030 7.249219 1.377644 6.863800 25 C 10.633386 8.977558 8.575961 2.459426 5.388838 26 C 11.809303 10.034614 9.737902 3.740650 4.831591 27 C 13.045125 11.337286 10.973667 4.879267 3.508944 28 C 13.220982 11.686600 11.179085 5.072662 2.596050 29 C 12.191754 10.803103 10.192258 4.226009 3.509944 30 C 10.862976 9.428877 8.851606 2.840321 4.833520 31 C 14.583482 13.095673 12.551864 6.477382 1.157842 32 H 2.150951 2.100884 3.128705 8.576346 16.185368 33 H 2.151938 3.226384 2.129343 7.331525 14.509821 34 H 5.894286 4.218081 4.477545 4.119741 11.225395 35 H 7.448460 6.903204 6.570956 5.474430 10.937352 36 H 6.026701 4.879633 4.034413 2.564797 9.715328 37 H 10.052084 8.029083 8.068970 3.350892 7.730579 38 H 11.846398 9.943388 9.782241 4.094708 5.635357 39 H 13.955855 12.175951 11.877069 5.844903 3.487277 40 H 12.514656 11.283047 10.572283 4.860807 3.489032 41 H 10.086265 8.803286 8.125972 2.466302 5.652423 42 H 3.931496 3.305284 2.069411 4.941666 12.123984 43 H 4.147422 2.789974 2.085687 5.107590 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620611 1.516422 0.000000 15 C 4.651659 4.123901 2.679837 1.556810 0.000000 16 C 5.054761 5.058639 3.892841 2.587048 1.483643 17 C 5.768366 5.749538 4.984888 3.820853 2.456185 18 C 6.323587 5.872413 5.296599 4.363461 2.818346 19 C 5.754436 4.920981 4.476762 3.858978 2.417108 20 C 4.815786 3.857211 3.150640 2.663621 1.473781 21 C 5.482137 4.792813 2.596566 1.471410 1.575565 22 C 6.616659 6.176471 3.879163 2.616941 2.673206 23 C 8.507461 8.404657 6.080721 4.784810 4.870152 24 C 8.802690 8.378486 6.030824 4.829510 4.730001 25 C 10.203437 9.648866 7.307355 6.184193 5.974194 26 C 11.285934 10.868864 8.483725 7.328111 7.195647 27 C 12.579607 12.061605 9.688004 8.579702 8.374960 28 C 12.891496 12.166945 9.866478 8.845751 8.518960 29 C 11.965872 11.099462 8.883865 7.933783 7.525708 30 C 10.599855 9.794755 7.556439 6.562999 6.190471 31 C 14.291726 13.506362 11.228323 10.243970 9.882119 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874138 4.065692 4.433456 34 H 5.149540 5.491340 4.171491 2.767694 2.225735 35 H 7.391323 6.921425 6.321634 5.349450 3.795243 36 H 5.952339 4.887292 2.759251 2.183887 2.210240 37 H 9.278936 9.327616 7.024234 5.724511 5.841907 38 H 11.210046 10.980657 8.580039 7.379468 7.366660 39 H 13.431721 13.001127 10.602641 9.474136 9.315740 40 H 12.398643 11.382394 9.272069 8.418288 7.928012 41 H 9.924903 8.984272 6.846235 5.938459 5.481043 42 H 4.144445 2.665438 1.087237 2.176438 2.903293 43 H 3.897864 3.170906 1.093514 2.117904 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729880 4.052075 3.624843 2.650158 22 C 3.092660 4.135022 4.649206 4.579713 3.878133 23 C 4.718201 5.569412 6.307021 6.611245 6.137376 24 C 4.833699 5.573207 6.001696 6.182349 5.779596 25 C 6.094671 6.660956 6.900976 7.105822 6.849904 26 C 7.172743 7.728029 8.082140 8.395417 8.157423 27 C 8.381253 8.833837 9.055052 9.369127 9.222060 28 C 8.656474 9.010122 9.005417 9.230137 9.168016 29 C 7.798027 8.124714 7.972116 8.083579 8.035574 30 C 6.483524 6.908633 6.851703 6.937817 6.793232 31 C 10.024057 10.306627 10.218853 10.447928 10.453122 32 H 5.582333 6.220289 6.902673 6.486646 5.656848 33 H 5.540231 6.145998 6.023050 4.903288 3.887659 34 H 1.082934 2.109717 3.401740 3.833868 3.432955 35 H 3.302325 2.193597 1.088351 2.161546 3.331128 36 H 3.478590 4.385031 4.368155 3.693212 2.727976 37 H 5.536815 6.330124 7.157632 7.569125 7.140506 38 H 7.225931 7.856016 8.393625 8.769945 8.468447 39 H 9.246960 9.701329 9.994782 10.366120 10.219160 40 H 8.292948 8.531386 8.197579 8.227292 8.255071 41 H 5.928130 6.327334 6.119266 6.070594 5.927822 42 H 4.310611 5.248961 5.263818 4.244440 2.945133 43 H 4.673815 5.869444 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282926 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267768 2.792789 29 C 6.488539 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830995 7.726967 6.621924 5.705963 4.230996 32 H 6.309963 7.333522 9.053361 9.471159 10.902313 33 H 5.002876 6.454093 8.788195 8.598617 9.772767 34 H 2.964923 3.067702 4.270521 4.687961 6.036502 35 H 4.858432 5.260363 6.671378 6.278330 6.992200 36 H 1.085505 2.130842 4.485784 3.910164 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292703 4.840152 2.723308 2.734310 2.161994 39 H 8.227898 6.868875 5.068889 4.654642 3.406431 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470465 3.733068 4.038157 2.675450 2.146507 42 H 2.751659 4.144002 6.479124 6.199315 7.343158 43 H 3.081661 4.108575 6.086778 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723433 32 H 11.923002 13.244604 13.629703 12.757672 11.381153 33 H 11.050498 12.173458 12.159532 11.018941 9.769875 34 H 6.968407 8.247934 8.695382 7.980250 6.649368 35 H 8.122273 8.979050 8.848426 7.833091 6.839029 36 H 6.261116 7.325515 7.309320 6.224360 4.934109 37 H 2.912921 4.246634 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148218 1.083455 42 H 8.601373 9.716043 9.741271 8.657736 7.390710 43 H 8.486342 9.700921 9.954389 9.052018 7.739484 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450361 4.167248 0.000000 34 H 10.092843 5.545541 6.112533 0.000000 35 H 9.976232 7.940892 7.014230 4.185934 0.000000 36 H 8.628587 6.877396 4.862715 3.975740 5.102268 37 H 6.624867 9.745704 9.765942 4.961056 7.463631 38 H 4.587227 11.773288 11.260078 6.861058 8.498180 39 H 2.673161 14.057184 13.151613 9.032917 9.902241 40 H 2.673733 13.235328 11.204415 8.595521 7.992976 41 H 4.601417 10.754047 8.888949 6.245447 6.144800 42 H 11.049363 5.193823 2.567973 4.796049 6.230225 43 H 11.315234 4.804198 3.524023 4.760384 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610016 2.252483 0.000000 39 H 8.324507 4.699808 2.461203 0.000000 40 H 6.547601 6.332082 4.958371 4.300149 0.000000 41 H 4.131957 4.784579 4.295096 4.957958 2.484111 42 H 2.488561 7.486897 8.828685 10.682527 8.926446 43 H 3.233019 6.967309 8.513366 10.567600 9.494040 41 42 43 41 H 0.000000 42 H 6.576265 0.000000 43 H 7.116816 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969618216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000026 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2514 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3264 328. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000000211 -0.000000695 2 9 -0.000000555 0.000000147 0.000000400 3 9 -0.000000837 0.000001481 0.000000457 4 8 0.000000439 0.000001008 -0.000000844 5 1 0.000000237 0.000001224 -0.000000705 6 7 -0.000000406 0.000002766 -0.000000332 7 7 -0.000000104 0.000002043 -0.000000711 8 7 -0.000000093 0.000002030 -0.000000417 9 7 0.000000176 -0.000000550 -0.000000077 10 7 0.000000330 -0.000003414 0.000000866 11 6 -0.000000212 0.000002454 -0.000000664 12 6 -0.000000612 0.000002341 -0.000000214 13 6 -0.000000182 0.000001522 -0.000000362 14 6 -0.000000214 0.000000775 -0.000000243 15 6 -0.000000308 0.000000917 0.000000058 16 6 -0.000000103 0.000000505 0.000000109 17 6 -0.000000243 0.000000118 0.000000539 18 6 -0.000000761 0.000000618 0.000000855 19 6 -0.000000789 0.000000847 0.000000892 20 6 -0.000000822 0.000000668 0.000000627 21 6 -0.000000035 0.000000452 -0.000000224 22 6 0.000000273 -0.000000145 -0.000000249 23 6 0.000000723 -0.000000942 -0.000000628 24 6 0.000000388 -0.000000994 -0.000000037 25 6 0.000000400 -0.000001521 0.000000090 26 6 0.000000771 -0.000001979 -0.000000322 27 6 0.000000665 -0.000002527 0.000000023 28 6 0.000000359 -0.000002489 0.000000523 29 6 0.000000126 -0.000002003 0.000000635 30 6 0.000000098 -0.000001705 0.000000365 31 6 0.000000361 -0.000003049 0.000000655 32 1 -0.000000112 0.000002631 -0.000000840 33 1 -0.000000729 0.000002404 0.000000065 34 1 0.000000076 0.000000481 -0.000000268 35 1 -0.000000991 0.000000096 0.000001193 36 1 -0.000000261 0.000000415 0.000000148 37 1 0.000000924 -0.000001226 -0.000000745 38 1 0.000000942 -0.000001970 -0.000000509 39 1 0.000000892 -0.000002852 -0.000000119 40 1 -0.000000143 -0.000002074 0.000000987 41 1 -0.000000094 -0.000001203 0.000000582 42 1 -0.000000366 0.000001436 -0.000000114 43 1 0.000000161 0.000001476 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000048 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= 3.59D-11 DEPred=-9.06D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.95061616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 -0.00000 0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 -0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 -0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 -0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 A1 1.55308 0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A6 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 -0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A26 2.03494 -0.00000 0.00000 0.00000 0.00000 2.03494 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 1.94499 -0.00000 0.00000 -0.00000 -0.00000 1.94498 A29 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A30 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A31 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A32 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A34 2.11090 0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A36 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A37 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A38 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 0.00000 0.00000 0.00000 0.00000 2.18359 A40 2.16457 -0.00000 0.00000 0.00000 0.00000 2.16457 A41 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 A42 2.13377 -0.00000 0.00000 -0.00000 -0.00000 2.13377 A43 2.07660 0.00000 0.00000 -0.00000 -0.00000 2.07660 A44 2.18329 -0.00000 0.00000 -0.00000 -0.00000 2.18329 A45 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 A46 2.13255 -0.00000 0.00000 -0.00000 -0.00000 2.13255 A47 1.93688 0.00000 0.00000 0.00000 0.00000 1.93688 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99307 0.00000 0.00000 -0.00000 -0.00000 1.99307 A50 2.19261 -0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A52 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 -0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 -0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A57 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 -0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08753 0.00000 0.00000 0.00000 0.00000 2.08754 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 -0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 -0.00000 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-2.56167 D41 2.45405 0.00000 0.00000 0.00001 0.00001 2.45405 D42 -0.06516 0.00000 0.00000 0.00001 0.00001 -0.06516 D43 0.07370 -0.00000 0.00000 -0.00000 -0.00000 0.07369 D44 2.66504 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 0.00000 0.00000 -0.00000 -0.00000 -2.39173 D46 0.19963 -0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88224 -0.00000 0.00000 -0.00001 -0.00001 -2.88225 D48 0.27401 -0.00000 0.00000 -0.00001 -0.00001 0.27400 D49 -0.29368 0.00000 0.00000 -0.00001 -0.00001 -0.29369 D50 2.86256 0.00000 0.00000 -0.00000 -0.00000 2.86256 D51 2.28231 0.00000 0.00000 -0.00001 -0.00001 2.28230 D52 -0.84462 0.00000 0.00000 -0.00001 -0.00001 -0.84463 D53 0.08565 0.00000 0.00000 0.00001 0.00001 0.08566 D54 3.07839 0.00000 0.00000 0.00001 0.00001 3.07840 D55 -2.46150 0.00000 0.00000 0.00001 0.00001 -2.46149 D56 0.53125 0.00000 0.00000 0.00001 0.00001 0.53126 D57 1.25642 0.00000 0.00000 0.00002 0.00002 1.25643 D58 -2.03402 0.00000 0.00000 0.00001 0.00001 -2.03401 D59 -0.19848 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-0.00000 -0.00000 1.18585 D78 -1.96861 -0.00000 0.00000 -0.00000 -0.00000 -1.96861 D79 -2.74629 -0.00000 0.00000 0.00000 0.00000 -2.74629 D80 0.38243 -0.00000 0.00000 0.00000 0.00000 0.38243 D81 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01286 -0.00000 0.00000 -0.00004 -0.00004 -3.01289 D86 0.12956 -0.00000 0.00000 -0.00004 -0.00004 0.12952 D87 0.13708 -0.00000 0.00000 -0.00004 -0.00004 0.13704 D88 -3.00369 -0.00000 0.00000 -0.00004 -0.00004 -3.00373 D89 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00731 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12487 D93 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000024 0.000004 NO Predicted change in Energy=-1.126418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602501 5.320576 7.275793 2 9 0 -1.119161 7.952024 3.828818 3 9 0 3.884842 9.618821 3.853055 4 8 0 3.103396 5.632188 4.900496 5 1 0 3.261714 5.388481 3.966745 6 7 0 5.284405 7.423980 0.958191 7 7 0 4.383084 6.024219 2.473707 8 7 0 4.961327 7.076820 3.091391 9 7 0 2.044159 7.546161 8.476809 10 7 0 -0.357441 9.391270 15.466278 11 6 0 4.599625 6.279320 1.195775 12 6 0 5.489953 7.900230 2.173456 13 6 0 4.931846 7.178745 4.542060 14 6 0 3.527091 6.935598 5.058855 15 6 0 2.413293 8.014037 4.917156 16 6 0 1.054575 7.524841 4.576902 17 6 0 0.110743 8.382437 4.145540 18 6 0 0.345727 9.813693 4.261805 19 6 0 1.634872 10.188158 4.203247 20 6 0 2.660060 9.353687 4.354599 21 6 0 3.056714 7.588227 6.290873 22 6 0 2.273426 6.928337 7.355951 23 6 0 0.972444 5.537700 8.855440 24 6 0 1.307100 6.770670 9.344716 25 6 0 0.949172 7.317501 10.667128 26 6 0 0.335714 6.520335 11.642465 27 6 0 -0.004030 7.049157 12.877397 28 6 0 0.273120 8.393234 13.154180 29 6 0 0.890780 9.198528 12.191448 30 6 0 1.224910 8.659416 10.958121 31 6 0 -0.076169 8.946300 14.435022 32 1 0 4.250957 5.616879 0.416930 33 1 0 5.997908 8.817137 2.434966 34 1 0 0.823176 6.473122 4.691305 35 1 0 -0.477188 10.450425 4.581007 36 1 0 3.682828 8.380615 6.688897 37 1 0 0.394920 4.755512 9.325790 38 1 0 0.127369 5.474666 11.443540 39 1 0 -0.477909 6.429126 13.629898 40 1 0 1.103688 10.238269 12.413240 41 1 0 1.703087 9.273195 10.204132 42 1 0 5.311347 8.158871 4.820297 43 1 0 5.575029 6.403491 4.967581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119921 0.000000 3 F 5.949716 5.274358 0.000000 4 O 2.826981 4.935597 4.195359 0.000000 5 H 3.702349 5.077681 4.277499 0.977930 0.000000 6 N 7.608733 7.037399 3.893115 4.848617 4.157636 7 N 5.593459 5.985604 3.882269 2.771388 1.972511 8 N 5.645823 6.187254 2.863690 2.968455 2.550573 9 N 2.567241 5.636944 5.391024 4.192290 5.145746 10 N 9.353928 11.750834 12.365908 11.736432 12.702749 11 C 6.846062 6.514244 4.327161 4.047522 3.203417 12 C 6.913807 6.813464 2.889808 4.275092 3.806550 13 C 4.691548 6.141771 2.743158 2.421476 2.515030 14 C 3.350694 4.912613 2.963381 1.379664 1.912250 15 C 3.670869 3.696830 2.423448 2.479864 2.918329 16 C 3.527466 2.338214 3.594317 2.807938 3.131739 17 C 4.625885 1.340982 3.982213 4.133982 4.350214 18 C 5.554430 2.408150 3.567967 5.049520 5.307781 19 C 5.756295 3.567238 2.347156 4.837311 5.073406 20 C 5.090952 4.064925 1.349790 3.787362 4.029303 21 C 2.868282 4.861275 3.279034 2.400295 3.206630 22 C 1.743978 4.999824 4.701664 2.897950 3.851569 23 C 1.714468 5.955728 7.082476 4.493492 5.400218 24 C 2.543713 6.140641 6.701870 4.926857 5.886725 25 C 3.989449 7.172385 7.768257 6.382399 7.346026 26 C 4.702340 8.075857 9.103396 7.341868 8.292119 27 C 6.078397 9.161631 10.157029 8.677261 9.634451 28 C 6.764903 9.439041 10.052737 9.151893 10.117766 29 C 6.301486 8.690639 8.869602 8.412636 9.369286 30 C 4.984974 7.538039 7.647068 7.027634 7.982914 31 C 8.198682 10.703644 11.319007 10.583013 11.549215 32 H 7.358404 6.777318 5.287395 4.628119 3.692148 33 H 7.414792 7.303692 2.668094 4.959934 4.646374 34 H 2.935181 2.589151 4.468992 2.439331 2.765484 35 H 6.156487 2.686992 4.499865 6.011495 6.322973 36 H 3.746470 5.605608 3.100962 3.329860 4.066978 37 H 2.445412 6.536576 8.110620 5.261904 6.110525 38 H 4.423785 8.104019 9.429108 7.189783 8.107651 39 H 6.777289 9.939396 11.171142 9.469072 10.413657 40 H 7.129227 9.157525 9.021934 9.036379 9.976011 41 H 4.920211 7.096140 6.724261 6.583795 7.511678 42 H 5.276450 6.509782 2.258745 3.356428 3.550298 43 H 4.720331 6.964691 3.799638 2.590054 2.717232 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188025 6.619978 6.142709 0.000000 10 N 15.690291 14.234342 13.666886 7.617400 0.000000 11 C 1.354849 1.321014 2.088109 7.819767 15.424136 12 C 1.321338 2.198801 1.341661 7.192435 14.598435 13 C 3.609509 2.431492 1.454543 4.894485 12.337356 14 C 4.487997 2.871641 2.438829 3.775485 11.376922 15 C 4.925937 3.716166 3.271738 3.609197 10.993530 16 C 5.567468 4.213581 4.203591 4.023556 11.138036 17 C 6.151798 5.158403 5.132644 4.816362 11.375238 18 C 6.404306 5.818733 5.492186 5.078645 11.234460 19 C 5.611609 5.280375 4.688491 5.040932 11.465609 20 C 4.706011 4.194273 3.475003 4.543028 11.514171 21 C 5.781616 4.333144 3.758426 2.409430 9.954671 22 C 7.088229 5.394849 5.043146 1.300228 8.874959 23 C 9.193346 7.252288 7.176652 2.307780 7.766709 24 C 9.304815 7.565027 7.249219 1.377644 6.863800 25 C 10.633393 8.977554 8.575961 2.459426 5.388839 26 C 11.809311 10.034613 9.737907 3.740652 4.831591 27 C 13.045134 11.337285 10.973670 4.879269 3.508944 28 C 13.220990 11.686597 11.179085 5.072663 2.596050 29 C 12.191761 10.803097 10.192253 4.226008 3.509945 30 C 10.862983 9.428871 8.851601 2.840319 4.833521 31 C 14.583491 13.095670 12.551864 6.477383 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331534 14.509831 34 H 5.894305 4.218080 4.477552 4.119740 11.225394 35 H 7.448498 6.903206 6.570967 5.474415 10.937333 36 H 6.026707 4.879630 4.034413 2.564796 9.715328 37 H 10.052089 8.029079 8.068969 3.350892 7.730581 38 H 11.846408 9.943391 9.782251 4.094712 5.635357 39 H 13.955865 12.175952 11.877075 5.844905 3.487276 40 H 12.514662 11.283039 10.572275 4.860804 3.489032 41 H 10.086271 8.803277 8.125962 2.466297 5.652424 42 H 3.931495 3.305283 2.069411 4.941662 12.123979 43 H 4.147417 2.789980 2.085687 5.107585 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620617 1.516421 0.000000 15 C 4.651663 4.123915 2.679836 1.556810 0.000000 16 C 5.054773 5.058661 3.892843 2.587049 1.483644 17 C 5.768387 5.749569 4.984891 3.820854 2.456185 18 C 6.323606 5.872444 5.296601 4.363462 2.818346 19 C 5.754448 4.921007 4.476761 3.858977 2.417107 20 C 4.815788 3.857229 3.150639 2.663621 1.473780 21 C 5.482138 4.792820 2.596564 1.471410 1.575565 22 C 6.616660 6.176477 3.879160 2.616941 2.673205 23 C 8.507462 8.404662 6.080719 4.784809 4.870151 24 C 8.802692 8.378492 6.030822 4.829510 4.730001 25 C 10.203439 9.648872 7.307353 6.184193 5.974194 26 C 11.285936 10.868874 8.483731 7.328114 7.195642 27 C 12.579610 12.061614 9.688009 8.579704 8.374956 28 C 12.891499 12.166951 9.866475 8.845752 8.518961 29 C 11.965874 11.099465 8.883855 7.933781 7.525715 30 C 10.599856 9.794758 7.556427 6.562997 6.190479 31 C 14.291729 13.506368 11.228320 10.243970 9.882121 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874137 4.065701 4.433476 34 H 5.149549 5.491358 4.171492 2.767695 2.225735 35 H 7.391343 6.921457 6.321634 5.349449 3.795242 36 H 5.952340 4.887297 2.759248 2.183888 2.210241 37 H 9.278938 9.327620 7.024232 5.724509 5.841906 38 H 11.210050 10.980670 8.580053 7.379474 7.366651 39 H 13.431724 13.001138 10.602650 9.474140 9.315733 40 H 12.398644 11.382395 9.272052 8.418284 7.928023 41 H 9.924904 8.984271 6.846215 5.938453 5.481057 42 H 4.144445 2.665438 1.087237 2.176437 2.903288 43 H 3.897865 3.170899 1.093514 2.117905 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455070 0.000000 19 C 2.751293 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636337 3.729875 4.052069 3.624839 2.650159 22 C 3.092657 4.135014 4.649197 4.579707 3.878134 23 C 4.718195 5.569400 6.307009 6.611238 6.137376 24 C 4.833693 5.573194 6.001684 6.182342 5.779598 25 C 6.094666 6.660943 6.900962 7.105815 6.849907 26 C 7.172724 7.727996 8.082106 8.395397 8.157418 27 C 8.381237 8.833806 9.055021 9.369109 9.222057 28 C 8.656470 9.010110 9.005404 9.230131 9.168020 29 C 7.798036 8.124721 7.972123 8.083587 8.035585 30 C 6.483535 6.908642 6.851712 6.937826 6.793244 31 C 10.024054 10.306615 10.218841 10.447923 10.453127 32 H 5.582342 6.220307 6.902690 6.486655 5.656847 33 H 5.540259 6.146035 6.023091 4.903326 3.887687 34 H 1.082934 2.109716 3.401741 3.833867 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478589 4.385027 4.368149 3.693208 2.727980 37 H 5.536810 6.330113 7.157622 7.569119 7.140505 38 H 7.225901 7.855966 8.393578 8.769915 8.468437 39 H 9.246937 9.701288 9.994740 10.366094 10.219153 40 H 8.292966 8.531407 8.197600 8.227311 8.255088 41 H 5.928155 6.327364 6.119298 6.070620 5.927842 42 H 4.310609 5.248959 5.263814 4.244435 2.945129 43 H 4.673817 5.869447 6.282770 5.516588 4.192428 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216717 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097850 4.721800 3.022996 2.507171 1.401102 27 C 7.282929 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792790 29 C 6.488538 5.517926 4.953512 3.764532 2.421822 30 C 5.127002 4.131785 3.772284 2.485396 1.400516 31 C 8.830996 7.726967 6.621925 5.705963 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902314 33 H 5.002886 6.454102 8.788202 8.598626 9.772776 34 H 2.964923 3.067700 4.270517 4.687958 6.036499 35 H 4.858424 5.260351 6.671363 6.278312 6.992181 36 H 1.085505 2.130841 4.485784 3.910164 4.942611 37 H 4.931545 3.482847 1.080084 2.212079 2.944516 38 H 6.292708 4.840155 2.723304 2.734310 2.161994 39 H 8.227902 6.868877 5.068887 4.654642 3.406432 40 H 6.951288 6.156306 5.896654 4.634810 3.406416 41 H 4.470460 3.733065 4.038160 2.675450 2.146507 42 H 2.751655 4.143999 6.479121 6.199312 7.343154 43 H 3.081658 4.108572 6.086775 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244605 13.629705 12.757675 11.381155 33 H 11.050511 12.173471 12.159542 11.018946 9.769880 34 H 6.968391 8.247921 8.695381 7.980260 6.649380 35 H 8.122229 8.979009 8.848407 7.833096 6.839037 36 H 6.261122 7.325519 7.309319 6.224354 4.934101 37 H 2.912918 4.246632 5.282464 5.310204 4.312060 38 H 1.084621 2.133597 3.386085 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393633 3.873879 3.394396 2.148219 1.083455 42 H 8.601378 9.716047 9.741267 8.657723 7.390697 43 H 8.486351 9.700927 9.954382 9.051999 7.739464 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450370 4.167248 0.000000 34 H 10.092842 5.545549 6.112555 0.000000 35 H 9.976213 7.940911 7.014271 4.185935 0.000000 36 H 8.628587 6.877396 4.862724 3.975740 5.102259 37 H 6.624869 9.745704 9.765948 4.961052 7.463616 38 H 4.587226 11.773288 11.260096 6.861030 8.498119 39 H 2.673160 14.057185 13.151628 9.032896 9.902186 40 H 2.673733 13.235331 11.204417 8.595540 7.993000 41 H 4.601418 10.754050 8.888949 6.245471 6.144835 42 H 11.049359 5.193822 2.567973 4.796048 6.230219 43 H 11.315227 4.804201 3.524011 4.760388 7.290847 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610027 2.252472 0.000000 39 H 8.324514 4.699805 2.461203 0.000000 40 H 6.547591 6.332087 4.958370 4.300149 0.000000 41 H 4.131942 4.784584 4.295095 4.957958 2.484111 42 H 2.488557 7.486894 8.828700 10.682537 8.926426 43 H 3.233013 6.967306 8.513387 10.567614 9.494011 41 42 43 41 H 0.000000 42 H 6.576241 0.000000 43 H 7.116783 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3968319361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000028 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2043 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2875 1861. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000560 -0.000000258 -0.000000689 2 9 -0.000000272 0.000000205 0.000000428 3 9 -0.000000856 0.000001367 0.000000612 4 8 0.000000191 0.000000750 -0.000000644 5 1 0.000000320 0.000001280 -0.000000904 6 7 -0.000000675 0.000002720 -0.000000366 7 7 0.000000171 0.000001947 -0.000000736 8 7 -0.000000453 0.000001940 -0.000000453 9 7 0.000000174 -0.000000521 0.000000028 10 7 0.000000355 -0.000003454 0.000000791 11 6 -0.000000232 0.000002507 -0.000000654 12 6 -0.000000344 0.000002371 -0.000000171 13 6 -0.000000060 0.000001407 -0.000000430 14 6 0.000000229 0.000001181 -0.000000480 15 6 -0.000000344 0.000000541 0.000000146 16 6 -0.000000245 0.000000488 0.000000089 17 6 -0.000000607 0.000000591 0.000000390 18 6 -0.000000956 0.000000181 0.000000941 19 6 -0.000000873 0.000000735 0.000000894 20 6 -0.000000425 0.000001160 0.000000398 21 6 -0.000000159 0.000000394 0.000000104 22 6 0.000000193 -0.000000132 -0.000000204 23 6 0.000000697 -0.000000949 -0.000000521 24 6 0.000000447 -0.000001052 -0.000000291 25 6 0.000000448 -0.000001528 -0.000000063 26 6 0.000000634 -0.000002069 -0.000000004 27 6 0.000000726 -0.000002427 0.000000050 28 6 0.000000394 -0.000002550 0.000000363 29 6 0.000000034 -0.000002116 0.000000678 30 6 0.000000115 -0.000001384 0.000000527 31 6 0.000000377 -0.000003025 0.000000609 32 1 -0.000000107 0.000002673 -0.000000839 33 1 -0.000000734 0.000002466 0.000000030 34 1 0.000000064 0.000000322 -0.000000213 35 1 -0.000000905 0.000000125 0.000001170 36 1 -0.000000192 0.000000489 0.000000076 37 1 0.000000933 -0.000001249 -0.000000772 38 1 0.000000973 -0.000002034 -0.000000499 39 1 0.000000954 -0.000002882 -0.000000161 40 1 -0.000000168 -0.000002065 0.000000931 41 1 -0.000000144 -0.000001182 0.000000595 42 1 -0.000000317 0.000001521 -0.000000099 43 1 0.000000074 0.000001515 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000054 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= -1.32D-11 DEPred=-1.13D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06132 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.48288038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 0.00000 -0.00000 -0.00000 3.29564 R2 3.23987 0.00000 0.00000 0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R12 2.74869 0.00000 0.00000 0.00000 0.00000 2.74869 R13 2.45707 -0.00000 0.00000 0.00000 0.00000 2.45707 R14 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 0.00000 -0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R17 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 0.00000 0.00000 2.94195 R22 2.78056 0.00000 0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 0.00000 -0.00000 -0.00000 2.80368 R24 2.78504 0.00000 0.00000 -0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 0.00000 0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 -0.00000 0.00000 -0.00000 -0.00000 2.74968 R29 2.53924 0.00000 0.00000 0.00000 0.00000 2.53924 R30 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 0.00000 0.00000 2.51430 R32 2.79231 0.00000 0.00000 -0.00000 -0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 0.00000 0.00000 0.00000 0.00000 2.58527 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78753 0.00000 0.00000 0.00000 0.00000 2.78753 R37 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R43 2.64349 -0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 R45 2.62079 -0.00000 0.00000 -0.00000 -0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 0.00000 0.00000 0.00000 0.00000 1.55308 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A4 1.79441 0.00000 0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 0.00000 0.00000 -0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 0.00000 0.00000 2.27488 A8 1.94975 -0.00000 0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 0.00000 -0.00000 -0.00000 1.99944 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A12 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A13 2.21640 0.00000 0.00000 -0.00000 -0.00000 2.21640 A14 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A15 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A16 1.88738 0.00000 0.00000 0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A18 1.96133 0.00000 0.00000 0.00000 0.00000 1.96133 A19 1.87400 0.00000 0.00000 -0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 -0.00000 0.00000 -0.00000 -0.00000 1.97888 A22 2.00896 0.00000 0.00000 -0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 0.00000 -0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A26 2.03494 0.00000 0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 1.94498 0.00000 0.00000 0.00000 0.00000 1.94499 A29 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A30 2.10609 -0.00000 0.00000 -0.00000 -0.00000 2.10609 A31 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A32 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A33 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A34 2.11090 -0.00000 0.00000 -0.00000 -0.00000 2.11090 A35 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A36 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A37 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.18359 -0.00000 0.00000 -0.00000 -0.00000 2.18358 A40 2.16457 0.00000 0.00000 -0.00000 -0.00000 2.16457 A41 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 A42 2.13377 0.00000 0.00000 0.00000 0.00000 2.13377 A43 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A44 2.18329 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2.10013 A63 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 0.00000 0.00000 -0.00000 -0.00000 2.08753 A65 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A68 2.09115 -0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A70 2.08820 0.00000 0.00000 -0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A72 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A73 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A75 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A76 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 -0.00000 0.00000 -0.00000 -0.00000 0.00971 D2 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D3 -0.01098 0.00000 0.00000 0.00000 0.00000 -0.01098 D4 3.12607 0.00000 0.00000 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3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000033 0.000004 NO Predicted change in Energy=-2.183624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602483 5.320579 7.275790 2 9 0 -1.119142 7.952048 3.828784 3 9 0 3.884876 9.618823 3.853097 4 8 0 3.103385 5.632187 4.900495 5 1 0 3.261708 5.388479 3.966745 6 7 0 5.284374 7.423988 0.958192 7 7 0 4.383089 6.024205 2.473709 8 7 0 4.961323 7.076810 3.091394 9 7 0 2.044158 7.546157 8.476813 10 7 0 -0.357440 9.391266 15.466281 11 6 0 4.599612 6.279317 1.195776 12 6 0 5.489930 7.900233 2.173459 13 6 0 4.931848 7.178728 4.542063 14 6 0 3.527091 6.935593 5.058859 15 6 0 2.413299 8.014040 4.917161 16 6 0 1.054582 7.524854 4.576896 17 6 0 0.110761 8.382455 4.145520 18 6 0 0.345752 9.813708 4.261784 19 6 0 1.634901 10.188168 4.203242 20 6 0 2.660081 9.353691 4.354611 21 6 0 3.056715 7.588221 6.290878 22 6 0 2.273421 6.928334 7.355953 23 6 0 0.972427 5.537703 8.855438 24 6 0 1.307094 6.770669 9.344717 25 6 0 0.949169 7.317500 10.667131 26 6 0 0.335762 6.520318 11.642487 27 6 0 -0.003981 7.049140 12.877420 28 6 0 0.273119 8.393231 13.154183 29 6 0 0.890729 9.198540 12.191431 30 6 0 1.224859 8.659429 10.958104 31 6 0 -0.076169 8.946297 14.435025 32 1 0 4.250944 5.616877 0.416931 33 1 0 5.997875 8.817145 2.434968 34 1 0 0.823174 6.473137 4.691300 35 1 0 -0.477163 10.450447 4.580973 36 1 0 3.682834 8.380604 6.688903 37 1 0 0.394893 4.755521 9.325784 38 1 0 0.127461 5.474637 11.443578 39 1 0 -0.477819 6.429097 13.629937 40 1 0 1.103598 10.238293 12.413208 41 1 0 1.702998 9.273219 10.204100 42 1 0 5.311362 8.158848 4.820305 43 1 0 5.575023 6.403463 4.967579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119934 0.000000 3 F 5.949709 5.274365 0.000000 4 O 2.826983 4.935591 4.195359 0.000000 5 H 3.702352 5.077673 4.277507 0.977930 0.000000 6 N 7.608724 7.037340 3.893118 4.848609 4.157627 7 N 5.593464 5.985595 3.882294 2.771391 1.972511 8 N 5.645823 6.187232 2.863696 2.968454 2.550568 9 N 2.567241 5.636966 5.391005 4.192290 5.145747 10 N 9.353926 11.750866 12.365883 11.736431 12.702750 11 C 6.846059 6.514208 4.327181 4.047519 3.203412 12 C 6.913801 6.813415 2.889798 4.275086 3.806542 13 C 4.691551 6.141764 2.743153 2.421475 2.515025 14 C 3.350696 4.912611 2.963376 1.379664 1.912250 15 C 3.670870 3.696829 2.423447 2.479864 2.918332 16 C 3.527471 2.338214 3.594322 2.807935 3.131739 17 C 4.625896 1.340982 3.982218 4.133977 4.350210 18 C 5.554441 2.408149 3.567969 5.049516 5.307777 19 C 5.756303 3.567240 2.347157 4.837311 5.073406 20 C 5.090952 4.064926 1.349790 3.787361 4.029306 21 C 2.868282 4.861282 3.279020 2.400294 3.206630 22 C 1.743978 4.999839 4.701650 2.897950 3.851570 23 C 1.714468 5.955751 7.082465 4.493493 5.400221 24 C 2.543713 6.140667 6.701853 4.926857 5.886726 25 C 3.989449 7.172416 7.768238 6.382399 7.346027 26 C 4.702340 8.075924 9.103381 7.341864 8.292118 27 C 6.078397 9.161694 10.157011 8.677258 9.634450 28 C 6.764902 9.439072 10.052714 9.151892 10.117767 29 C 6.301484 8.690637 8.869575 8.412638 9.369288 30 C 4.984973 7.538032 7.647042 7.027637 7.982917 31 C 8.198680 10.703675 11.318983 10.583013 11.549215 32 H 7.358402 6.777285 5.287420 4.628117 3.692145 33 H 7.414783 7.303633 2.668060 4.959925 4.646365 34 H 2.935183 2.589151 4.468998 2.439328 2.765486 35 H 6.156502 2.686991 4.499865 6.011494 6.322970 36 H 3.746471 5.605614 3.100936 3.329860 4.066978 37 H 2.445412 6.536597 8.110610 5.261906 6.110529 38 H 4.423786 8.104114 9.429096 7.189776 8.107648 39 H 6.777289 9.939480 11.171126 9.469068 10.413655 40 H 7.129225 9.157500 9.021904 9.036383 9.976014 41 H 4.920210 7.096098 6.724230 6.583800 7.511682 42 H 5.276453 6.509782 2.258735 3.356428 3.550295 43 H 4.720334 6.964683 3.799632 2.590051 2.717221 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188014 6.619984 6.142709 0.000000 10 N 15.690279 14.234347 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819765 15.424133 12 C 1.321338 2.198802 1.341661 7.192426 14.598426 13 C 3.609509 2.431491 1.454543 4.894488 12.337359 14 C 4.487988 2.871648 2.438828 3.775485 11.376921 15 C 4.925917 3.716177 3.271735 3.609197 10.993529 16 C 5.567434 4.213585 4.203580 4.023563 11.138043 17 C 6.151747 5.158399 5.132626 4.816380 11.375260 18 C 6.404253 5.818731 5.492169 5.078665 11.234486 19 C 5.611568 5.280380 4.688479 5.040944 11.465623 20 C 4.705988 4.194285 3.474999 4.543027 11.514167 21 C 5.781606 4.333150 3.758426 2.409430 9.954670 22 C 7.088219 5.394854 5.043146 1.300228 8.874958 23 C 9.193336 7.252293 7.176652 2.307781 7.766708 24 C 9.304804 7.565032 7.249218 1.377644 6.863799 25 C 10.633382 8.977559 8.575960 2.459426 5.388838 26 C 11.809298 10.034614 9.737900 3.740649 4.831591 27 C 13.045121 11.337287 10.973664 4.879267 3.508944 28 C 13.220979 11.686601 11.179085 5.072662 2.596050 29 C 12.191751 10.803106 10.192259 4.226010 3.509944 30 C 10.862974 9.428880 8.851608 2.840322 4.833520 31 C 14.583479 13.095674 12.551863 6.477382 1.157842 32 H 2.150951 2.100884 3.128706 8.576346 16.185368 33 H 2.151938 3.226384 2.129343 7.331520 14.509816 34 H 5.894278 4.218086 4.477544 4.119742 11.225396 35 H 7.448443 6.903204 6.570951 5.474443 10.937373 36 H 6.026699 4.879635 4.034413 2.564796 9.715328 37 H 10.052081 8.029084 8.068971 3.350892 7.730578 38 H 11.846393 9.943387 9.782237 4.094706 5.635357 39 H 13.955851 12.175951 11.877065 5.844902 3.487277 40 H 12.514654 11.283051 10.572285 4.860808 3.489031 41 H 10.086264 8.803291 8.125975 2.466304 5.652423 42 H 3.931496 3.305285 2.069412 4.941666 12.123983 43 H 4.147424 2.789970 2.085687 5.107590 12.423519 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538171 0.000000 14 C 4.062562 3.620608 1.516422 0.000000 15 C 4.651659 4.123895 2.679838 1.556811 0.000000 16 C 5.054757 5.058629 3.892840 2.587048 1.483643 17 C 5.768359 5.749524 4.984886 3.820853 2.456185 18 C 6.323579 5.872398 5.296598 4.363461 2.818346 19 C 5.754431 4.920968 4.476761 3.858978 2.417109 20 C 4.815786 3.857202 3.150639 2.663620 1.473780 21 C 5.482136 4.792810 2.596567 1.471410 1.575565 22 C 6.616658 6.176468 3.879163 2.616941 2.673206 23 C 8.507460 8.404655 6.080722 4.784811 4.870153 24 C 8.802689 8.378483 6.030824 4.829510 4.730002 25 C 10.203436 9.648863 7.307355 6.184193 5.974195 26 C 11.285932 10.868860 8.483721 7.328110 7.195650 27 C 12.579606 12.061600 9.688001 8.579700 8.374963 28 C 12.891496 12.166941 9.866477 8.845751 8.518961 29 C 11.965872 11.099460 8.883868 7.933784 7.525707 30 C 10.599855 9.794753 7.556442 6.563000 6.190469 31 C 14.291725 13.506358 11.228323 10.243969 9.882120 32 H 1.080276 3.135951 4.463152 4.879597 5.419908 33 H 3.151397 1.080335 2.874139 4.065688 4.433446 34 H 5.149538 5.491333 4.171490 2.767694 2.225735 35 H 7.391314 6.921410 6.321634 5.349451 3.795243 36 H 5.952339 4.887289 2.759251 2.183887 2.210240 37 H 9.278936 9.327614 7.024235 5.724511 5.841907 38 H 11.210044 10.980651 8.580033 7.379465 7.366665 39 H 13.431719 13.001121 10.602636 9.474134 9.315744 40 H 12.398644 11.382394 9.272074 8.418289 7.928010 41 H 9.924904 8.984272 6.846242 5.938461 5.481039 42 H 4.144446 2.665439 1.087237 2.176439 2.903294 43 H 3.897862 3.170909 1.093514 2.117904 3.548661 16 17 18 19 20 16 C 0.000000 17 C 1.346241 0.000000 18 C 2.416731 1.455068 0.000000 19 C 2.751295 2.363669 1.343708 0.000000 20 C 2.443703 2.736066 2.361430 1.330511 0.000000 21 C 2.636339 3.729882 4.052078 3.624846 2.650158 22 C 3.092662 4.135027 4.649211 4.579717 3.878133 23 C 4.718203 5.569418 6.307028 6.611249 6.137376 24 C 4.833702 5.573214 6.001706 6.182355 5.779597 25 C 6.094675 6.660966 6.900988 7.105830 6.849905 26 C 7.172752 7.728046 8.082159 8.395430 8.157426 27 C 8.381262 8.833854 9.055072 9.369140 9.222064 28 C 8.656478 9.010132 9.005431 9.230145 9.168017 29 C 7.798026 8.124717 7.972122 8.083583 8.035573 30 C 6.483522 6.908634 6.851706 6.937819 6.793230 31 C 10.024061 10.306637 10.218867 10.447937 10.453123 32 H 5.582331 6.220283 6.902667 6.486643 5.656850 33 H 5.540218 6.145980 6.023030 4.903269 3.887645 34 H 1.082934 2.109717 3.401739 3.833869 3.432955 35 H 3.302326 2.193596 1.088351 2.161546 3.331128 36 H 3.478590 4.385032 4.368158 3.693214 2.727974 37 H 5.536816 6.330128 7.157637 7.569129 7.140505 38 H 7.225944 7.856038 8.393649 8.769961 8.468452 39 H 9.246971 9.701350 9.994806 10.366136 10.219165 40 H 8.292944 8.531384 8.197579 8.227292 8.255068 41 H 5.928123 6.327327 6.119261 6.070590 5.927816 42 H 4.310612 5.248961 5.263819 4.244441 2.945134 43 H 4.673814 5.869442 6.282769 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097846 4.721798 3.022999 2.507171 1.401102 27 C 7.282925 5.973923 4.406150 3.778419 2.421960 28 C 7.449926 6.306076 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953510 3.764532 2.421822 30 C 5.127005 4.131787 3.772281 2.485396 1.400516 31 C 8.830995 7.726966 6.621923 5.705962 4.230996 32 H 6.309963 7.333522 9.053360 9.471159 10.902313 33 H 5.002871 6.454088 8.788191 8.598612 9.772762 34 H 2.964922 3.067701 4.270521 4.687962 6.036503 35 H 4.858437 5.260371 6.671388 6.278343 6.992217 36 H 1.085505 2.130842 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292701 4.840151 2.723310 2.734309 2.161994 39 H 8.227897 6.868874 5.068889 4.654642 3.406431 40 H 6.951293 6.156309 5.896650 4.634809 3.406415 41 H 4.470467 3.733069 4.038156 2.675450 2.146507 42 H 2.751660 4.144003 6.479124 6.199316 7.343158 43 H 3.081663 4.108576 6.086779 6.124492 7.397221 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407685 1.399986 0.000000 29 C 2.789660 2.427140 1.398877 0.000000 30 C 2.415506 2.790494 2.408201 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456060 3.723432 32 H 11.923002 13.244604 13.629703 12.757673 11.381153 33 H 11.050491 12.173452 12.159527 11.018937 9.769872 34 H 6.968414 8.247940 8.695383 7.980247 6.649364 35 H 8.122299 8.979077 8.848445 7.833100 6.839036 36 H 6.261113 7.325512 7.309319 6.224362 4.934111 37 H 2.912923 4.246635 5.282461 5.310199 4.312054 38 H 1.084621 2.133598 3.386086 3.874186 3.403362 39 H 2.149463 1.084093 2.155939 3.407644 3.874556 40 H 3.873876 3.407773 2.154761 1.084243 2.150544 41 H 3.393634 3.873879 3.394396 2.148218 1.083455 42 H 8.601369 9.716040 9.741270 8.657740 7.390715 43 H 8.486337 9.700916 9.954388 9.052022 7.739489 31 32 33 34 35 31 C 0.000000 32 H 15.043800 0.000000 33 H 13.450356 4.167248 0.000000 34 H 10.092844 5.545541 6.112524 0.000000 35 H 9.976252 7.940884 7.014210 4.185934 0.000000 36 H 8.628587 6.877396 4.862711 3.975739 5.102273 37 H 6.624866 9.745703 9.765938 4.961055 7.463639 38 H 4.587227 11.773287 11.260070 6.861069 8.498212 39 H 2.673161 14.057184 13.151605 9.032925 9.902273 40 H 2.673733 13.235329 11.204414 8.595515 7.992979 41 H 4.601417 10.754048 8.888948 6.245438 6.144796 42 H 11.049362 5.193824 2.567974 4.796050 6.230227 43 H 11.315234 4.804196 3.524029 4.760384 7.290850 36 37 38 39 40 36 H 0.000000 37 H 5.559220 0.000000 38 H 6.610011 2.252487 0.000000 39 H 8.324503 4.699810 2.461204 0.000000 40 H 6.547604 6.332080 4.958371 4.300149 0.000000 41 H 4.131963 4.784577 4.295096 4.957958 2.484110 42 H 2.488562 7.486898 8.828678 10.682522 8.926452 43 H 3.233021 6.967311 8.513355 10.567592 9.494048 41 42 43 41 H 0.000000 42 H 6.576273 0.000000 43 H 7.116827 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266060 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3969620867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= -0.000042 0.000036 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1965. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2243 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2521 1762. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 4 cycles NFock= 4 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 0.000000639 -0.000000314 -0.000000683 2 9 -0.000000345 0.000000192 0.000000467 3 9 -0.000000779 0.000001522 0.000000385 4 8 0.000000420 0.000001055 -0.000000826 5 1 0.000000234 0.000001177 -0.000000766 6 7 -0.000000254 0.000002755 -0.000000418 7 7 -0.000000283 0.000002206 -0.000000741 8 7 0.000000041 0.000001812 -0.000000397 9 7 0.000000149 -0.000000568 0.000000033 10 7 0.000000341 -0.000003425 0.000000844 11 6 -0.000000192 0.000002379 -0.000000506 12 6 -0.000000806 0.000002466 -0.000000203 13 6 -0.000000112 0.000001538 -0.000000394 14 6 -0.000000235 0.000000655 -0.000000194 15 6 -0.000000146 0.000000879 0.000000148 16 6 -0.000000282 0.000000532 0.000000014 17 6 -0.000000423 0.000000198 0.000000457 18 6 -0.000000612 0.000000598 0.000000871 19 6 -0.000001051 0.000000809 0.000000912 20 6 -0.000000858 0.000000808 0.000000640 21 6 0.000000065 0.000000490 -0.000000298 22 6 0.000000168 -0.000000124 -0.000000213 23 6 0.000000719 -0.000000869 -0.000000640 24 6 0.000000421 -0.000000994 -0.000000119 25 6 0.000000425 -0.000001524 0.000000053 26 6 0.000000792 -0.000001969 -0.000000330 27 6 0.000000686 -0.000002429 0.000000079 28 6 0.000000373 -0.000002533 0.000000471 29 6 0.000000073 -0.000002032 0.000000688 30 6 0.000000077 -0.000001737 0.000000350 31 6 0.000000337 -0.000003031 0.000000700 32 1 -0.000000113 0.000002616 -0.000000870 33 1 -0.000000704 0.000002430 0.000000071 34 1 0.000000075 0.000000377 -0.000000263 35 1 -0.000000943 0.000000046 0.000001176 36 1 -0.000000238 0.000000450 0.000000193 37 1 0.000000941 -0.000001216 -0.000000751 38 1 0.000000956 -0.000001984 -0.000000518 39 1 0.000000905 -0.000002845 -0.000000116 40 1 -0.000000155 -0.000002083 0.000000989 41 1 -0.000000094 -0.000001210 0.000000559 42 1 -0.000000374 0.000001425 -0.000000103 43 1 0.000000160 0.000001469 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000056 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= -2.64D-11 DEPred=-2.18D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.80332103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77807164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 -0.00000 0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 -0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R4 2.55073 0.00000 0.00000 -0.00000 -0.00000 2.55073 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60719 -0.00000 0.00000 -0.00000 -0.00000 2.60719 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49697 0.00000 0.00000 0.00000 0.00000 2.49697 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 -0.00000 -0.00000 2.45707 R14 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R15 2.18801 0.00000 0.00000 0.00000 0.00000 2.18801 R16 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R17 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R20 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R21 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94194 R22 2.78056 -0.00000 0.00000 0.00000 0.00000 2.78056 R23 2.80368 0.00000 0.00000 0.00000 0.00000 2.80368 R24 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R25 2.97739 -0.00000 0.00000 -0.00000 -0.00000 2.97739 R26 2.54403 -0.00000 0.00000 -0.00000 -0.00000 2.54403 R27 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 0.00000 0.00000 0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 R30 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R31 2.51430 0.00000 0.00000 -0.00000 -0.00000 2.51430 R32 2.79231 0.00000 0.00000 0.00000 0.00000 2.79231 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R38 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R41 2.64559 -0.00000 0.00000 -0.00000 -0.00000 2.64559 R42 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 -0.00000 -0.00000 2.64349 R44 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 R45 2.62079 0.00000 0.00000 0.00000 0.00000 2.62079 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 -0.00000 1.55308 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A4 1.79441 -0.00000 0.00000 0.00000 0.00000 1.79441 A5 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 A7 2.27488 -0.00000 0.00000 -0.00000 -0.00000 2.27488 A8 1.94975 -0.00000 0.00000 0.00000 0.00000 1.94975 A9 1.99944 0.00000 0.00000 0.00000 0.00000 1.99944 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12484 -0.00000 0.00000 -0.00000 -0.00000 2.12484 A12 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A13 2.21640 0.00000 0.00000 0.00000 0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 -0.00000 2.14186 A15 1.92562 0.00000 0.00000 0.00000 0.00000 1.92563 A16 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A17 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 -0.00000 1.96133 A19 1.87400 -0.00000 0.00000 0.00000 0.00000 1.87400 A20 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A21 1.97888 -0.00000 0.00000 0.00000 0.00000 1.97888 A22 2.00896 -0.00000 0.00000 0.00000 0.00000 2.00896 A23 2.00089 0.00000 0.00000 0.00000 0.00000 2.00089 A24 2.11842 0.00000 0.00000 -0.00000 -0.00000 2.11842 A25 2.10642 -0.00000 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2.18329 -0.00000 0.00000 -0.00000 -0.00000 2.18329 A45 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 A46 2.13255 -0.00000 0.00000 -0.00000 -0.00000 2.13255 A47 1.93688 0.00000 0.00000 0.00000 0.00000 1.93688 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99307 0.00000 0.00000 -0.00000 -0.00000 1.99307 A50 2.19261 -0.00000 0.00000 -0.00000 -0.00000 2.19261 A51 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A52 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A53 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A54 2.24943 -0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 -0.00000 0.00000 -0.00000 -0.00000 1.99642 A56 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A57 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 A58 2.11693 0.00000 0.00000 0.00000 0.00000 2.11693 A59 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A62 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A63 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A64 2.08753 0.00000 0.00000 0.00000 0.00000 2.08754 A65 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A66 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A67 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A68 2.09115 0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A70 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A71 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A72 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A73 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A74 2.07727 -0.00000 0.00000 -0.00000 -0.00000 2.07727 A75 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00971 0.00000 0.00000 0.00000 0.00000 0.00971 D2 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13910 D3 -0.01098 -0.00000 0.00000 -0.00000 -0.00000 -0.01098 D4 3.12607 -0.00000 0.00000 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2.45404 0.00000 0.00000 0.00001 0.00001 2.45405 D42 -0.06516 0.00000 0.00000 0.00000 0.00000 -0.06516 D43 0.07370 0.00000 0.00000 -0.00000 -0.00000 0.07369 D44 2.66505 -0.00000 0.00000 -0.00000 -0.00000 2.66504 D45 -2.39172 0.00000 0.00000 -0.00000 -0.00000 -2.39172 D46 0.19963 0.00000 0.00000 -0.00000 -0.00000 0.19962 D47 -2.88224 -0.00000 0.00000 -0.00001 -0.00001 -2.88224 D48 0.27401 -0.00000 0.00000 -0.00001 -0.00001 0.27400 D49 -0.29368 0.00000 0.00000 -0.00001 -0.00001 -0.29369 D50 2.86257 0.00000 0.00000 -0.00001 -0.00001 2.86256 D51 2.28232 0.00000 0.00000 -0.00001 -0.00001 2.28231 D52 -0.84462 0.00000 0.00000 -0.00001 -0.00001 -0.84463 D53 0.08564 0.00000 0.00000 0.00001 0.00001 0.08566 D54 3.07839 -0.00000 0.00000 0.00001 0.00001 3.07840 D55 -2.46150 0.00000 0.00000 0.00001 0.00001 -2.46149 D56 0.53125 0.00000 0.00000 0.00001 0.00001 0.53125 D57 1.25641 0.00000 0.00000 0.00002 0.00002 1.25643 D58 -2.03403 0.00000 0.00000 0.00001 0.00001 -2.03401 D59 -0.19848 -0.00000 0.00000 0.00000 0.00000 -0.19847 D60 -2.55351 -0.00000 0.00000 0.00000 0.00000 -2.55351 D61 2.32444 -0.00000 0.00000 -0.00000 -0.00000 2.32444 D62 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D63 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02027 0.00000 0.00000 0.00000 0.00000 -0.02027 D66 2.91968 -0.00000 0.00000 0.00000 0.00000 2.91968 D67 -2.82713 -0.00000 0.00000 0.00000 0.00000 -2.82713 D68 0.52388 -0.00000 0.00000 0.00000 0.00000 0.52388 D69 0.51188 0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 0.00000 0.00000 0.00000 0.00000 -2.42030 D71 -0.27672 0.00000 0.00000 0.00000 0.00000 -0.27672 D72 2.63959 -0.00000 0.00000 0.00000 0.00000 2.63959 D73 2.73176 -0.00000 0.00000 -0.00001 -0.00001 2.73175 D74 -0.25465 -0.00000 0.00000 -0.00001 -0.00001 -0.25465 D75 -0.13189 0.00000 0.00000 0.00000 0.00000 -0.13188 D76 2.99684 -0.00000 0.00000 0.00000 0.00000 2.99684 D77 1.18585 -0.00000 0.00000 0.00000 0.00000 1.18585 D78 -1.96861 -0.00000 0.00000 -0.00000 -0.00000 -1.96861 D79 -2.74630 0.00000 0.00000 0.00000 0.00000 -2.74629 D80 0.38243 -0.00000 0.00000 0.00000 0.00000 0.38243 D81 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D82 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D83 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 -3.01284 -0.00000 0.00000 -0.00002 -0.00002 -3.01286 D86 0.12958 -0.00000 0.00000 -0.00002 -0.00002 0.12955 D87 0.13709 -0.00000 0.00000 -0.00002 -0.00002 0.13707 D88 -3.00367 -0.00000 0.00000 -0.00002 -0.00002 -3.00370 D89 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D90 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D91 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00731 D92 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12487 D93 3.13498 0.00000 0.00000 0.00000 0.00000 3.13499 D94 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D96 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D97 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D98 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D99 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D100 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D103 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D104 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D109 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D110 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D111 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D112 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 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 0.000016 0.000004 NO Predicted change in Energy=-9.120800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320578 7.275791 2 9 0 -1.119153 7.952038 3.828802 3 9 0 3.884856 9.618822 3.853070 4 8 0 3.103388 5.632188 4.900495 5 1 0 3.261707 5.388480 3.966745 6 7 0 5.284400 7.423980 0.958193 7 7 0 4.383082 6.024215 2.473707 8 7 0 4.961326 7.076815 3.091394 9 7 0 2.044156 7.546160 8.476810 10 7 0 -0.357437 9.391266 15.466281 11 6 0 4.599621 6.279319 1.195776 12 6 0 5.489949 7.900228 2.173460 13 6 0 4.931846 7.178736 4.542062 14 6 0 3.527089 6.935595 5.058856 15 6 0 2.413295 8.014039 4.917156 16 6 0 1.054577 7.524849 4.576897 17 6 0 0.110750 8.382448 4.145530 18 6 0 0.345738 9.813702 4.261797 19 6 0 1.634885 10.188164 4.203246 20 6 0 2.660069 9.353690 4.354603 21 6 0 3.056713 7.588225 6.290874 22 6 0 2.273421 6.928337 7.355950 23 6 0 0.972434 5.537702 8.855438 24 6 0 1.307095 6.770670 9.344716 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335742 6.520325 11.642477 27 6 0 -0.004000 7.049147 12.877410 28 6 0 0.273121 8.393231 13.154182 29 6 0 0.890750 9.198535 12.191438 30 6 0 1.224880 8.659424 10.958110 31 6 0 -0.076166 8.946297 14.435025 32 1 0 4.250952 5.616879 0.416930 33 1 0 5.997904 8.817134 2.434970 34 1 0 0.823174 6.473130 4.691299 35 1 0 -0.477177 10.450437 4.580994 36 1 0 3.682829 8.380610 6.688900 37 1 0 0.394906 4.755517 9.325787 38 1 0 0.127423 5.474649 11.443561 39 1 0 -0.477855 6.429109 13.629921 40 1 0 1.103636 10.238283 12.413222 41 1 0 1.703034 9.273209 10.204113 42 1 0 5.311353 8.158859 4.820302 43 1 0 5.575024 6.403477 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826981 4.935594 4.195360 0.000000 5 H 3.702350 5.077676 4.277503 0.977930 0.000000 6 N 7.608731 7.037381 3.893118 4.848615 4.157635 7 N 5.593460 5.985597 3.882276 2.771389 1.972511 8 N 5.645823 6.187246 2.863693 2.968455 2.550572 9 N 2.567241 5.636953 5.391018 4.192290 5.145746 10 N 9.353927 11.750851 12.365901 11.736431 12.702749 11 C 6.846061 6.514231 4.327168 4.047522 3.203416 12 C 6.913805 6.813448 2.889806 4.275091 3.806548 13 C 4.691548 6.141769 2.743158 2.421475 2.515029 14 C 3.350695 4.912612 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918329 16 C 3.527469 2.338213 3.594319 2.807937 3.131737 17 C 4.625890 1.340982 3.982214 4.133979 4.350211 18 C 5.554435 2.408149 3.567967 5.049518 5.307779 19 C 5.756298 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743978 4.999830 4.701660 2.897950 3.851569 23 C 1.714468 5.955739 7.082473 4.493492 5.400219 24 C 2.543713 6.140652 6.701865 4.926856 5.886725 25 C 3.989449 7.172399 7.768252 6.382398 7.346026 26 C 4.702340 8.075893 9.103393 7.341865 8.292118 27 C 6.078397 9.161664 10.157025 8.677259 9.634450 28 C 6.764903 9.439057 10.052731 9.151892 10.117766 29 C 6.301485 8.690636 8.869594 8.412637 9.369287 30 C 4.984974 7.538032 7.647060 7.027636 7.982915 31 C 8.198681 10.703660 11.319000 10.583013 11.549215 32 H 7.358404 6.777306 5.287403 4.628119 3.692148 33 H 7.414790 7.303675 2.668086 4.959931 4.646372 34 H 2.935184 2.589151 4.468993 2.439329 2.765482 35 H 6.156492 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605610 3.100954 3.329860 4.066978 37 H 2.445412 6.536586 8.110618 5.261904 6.110526 38 H 4.423785 8.104071 9.429106 7.189778 8.107648 39 H 6.777289 9.939442 11.171139 9.469069 10.413655 40 H 7.129226 9.157509 9.021924 9.036381 9.976013 41 H 4.920210 7.096113 6.724250 6.583798 7.511680 42 H 5.276450 6.509782 2.258744 3.356428 3.550297 43 H 4.720331 6.964688 3.799638 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619979 6.142709 0.000000 10 N 15.690288 14.234343 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487995 2.871643 2.438829 3.775485 11.376922 15 C 4.925932 3.716168 3.271737 3.609198 10.993532 16 C 5.567458 4.213579 4.203587 4.023560 11.138042 17 C 6.151783 5.158398 5.132637 4.816370 11.375250 18 C 6.404291 5.818730 5.492180 5.078652 11.234473 19 C 5.611599 5.280375 4.688488 5.040936 11.465616 20 C 4.706006 4.194275 3.475002 4.543028 11.514172 21 C 5.781613 4.333145 3.758426 2.409430 9.954670 22 C 7.088226 5.394850 5.043146 1.300228 8.874959 23 C 9.193343 7.252289 7.176652 2.307780 7.766709 24 C 9.304812 7.565028 7.249218 1.377644 6.863800 25 C 10.633390 8.977555 8.575960 2.459426 5.388839 26 C 11.809307 10.034611 9.737902 3.740650 4.831591 27 C 13.045130 11.337284 10.973666 4.879268 3.508944 28 C 13.220988 11.686597 11.179085 5.072663 2.596050 29 C 12.191759 10.803100 10.192256 4.226009 3.509945 30 C 10.862981 9.428874 8.851605 2.840321 4.833521 31 C 14.583488 13.095670 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331530 14.509826 34 H 5.894297 4.218078 4.477548 4.119743 11.225399 35 H 7.448482 6.903203 6.570962 5.474425 10.937352 36 H 6.026704 4.879631 4.034413 2.564796 9.715328 37 H 10.052088 8.029080 8.068970 3.350892 7.730580 38 H 11.846402 9.943386 9.782242 4.094708 5.635357 39 H 13.955860 12.175949 11.877069 5.844903 3.487276 40 H 12.514662 11.283043 10.572281 4.860806 3.489032 41 H 10.086271 8.803282 8.125970 2.466301 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123980 43 H 4.147419 2.789978 2.085687 5.107586 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620614 1.516421 0.000000 15 C 4.651661 4.123909 2.679836 1.556810 0.000000 16 C 5.054767 5.058651 3.892842 2.587048 1.483643 17 C 5.768377 5.749555 4.984889 3.820853 2.456185 18 C 6.323597 5.872431 5.296600 4.363462 2.818346 19 C 5.754443 4.920996 4.476762 3.858978 2.417107 20 C 4.815788 3.857222 3.150640 2.663621 1.473780 21 C 5.482138 4.792817 2.596565 1.471410 1.575565 22 C 6.616660 6.176475 3.879161 2.616941 2.673206 23 C 8.507462 8.404660 6.080719 4.784809 4.870153 24 C 8.802692 8.378489 6.030822 4.829510 4.730003 25 C 10.203438 9.648869 7.307353 6.184193 5.974196 26 C 11.285935 10.868867 8.483724 7.328111 7.195648 27 C 12.579609 12.061608 9.688003 8.579701 8.374961 28 C 12.891498 12.166948 9.866475 8.845751 8.518963 29 C 11.965874 11.099465 8.883861 7.933782 7.525712 30 C 10.599857 9.794758 7.556435 6.562999 6.190475 31 C 14.291728 13.506365 11.228320 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874137 4.065697 4.433467 34 H 5.149544 5.491349 4.171491 2.767694 2.225735 35 H 7.391333 6.921443 6.321635 5.349450 3.795243 36 H 5.952339 4.887295 2.759249 2.183887 2.210241 37 H 9.278938 9.327618 7.024232 5.724510 5.841907 38 H 11.210047 10.980660 8.580040 7.379468 7.366659 39 H 13.431722 13.001130 10.602640 9.474136 9.315740 40 H 12.398645 11.382397 9.272063 8.418287 7.928017 41 H 9.924905 8.984275 6.846229 5.938458 5.481048 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052072 3.624841 2.650159 22 C 3.092659 4.135018 4.649202 4.579710 3.878134 23 C 4.718200 5.569408 6.307017 6.611242 6.137377 24 C 4.833698 5.573203 6.001693 6.182347 5.779598 25 C 6.094672 6.660954 6.900973 7.105821 6.849907 26 C 7.172741 7.728023 8.082133 8.395414 8.157424 27 C 8.381253 8.833832 9.055047 9.369125 9.222062 28 C 8.656476 9.010121 9.005417 9.230138 9.168021 29 C 7.798032 8.124717 7.972119 8.083583 8.035580 30 C 6.483529 6.908636 6.851705 6.937820 6.793238 31 C 10.024060 10.306627 10.218854 10.447930 10.453127 32 H 5.582337 6.220298 6.902682 6.486651 5.656848 33 H 5.540247 6.146019 6.023074 4.903311 3.887676 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368152 3.693210 2.727978 37 H 5.536814 6.330120 7.157629 7.569123 7.140506 38 H 7.225926 7.856005 8.393615 8.769939 8.468447 39 H 9.246958 9.701322 9.994775 10.366116 10.219162 40 H 8.292955 8.531393 8.197585 8.227298 8.255079 41 H 5.928137 6.327341 6.119273 6.070600 5.927829 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902314 33 H 5.002882 6.454098 8.788199 8.598621 9.772771 34 H 2.964923 3.067702 4.270522 4.687963 6.036504 35 H 4.858428 5.260357 6.671373 6.278324 6.992196 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470464 3.733068 4.038157 2.675450 2.146507 42 H 2.751656 4.144000 6.479121 6.199313 7.343155 43 H 3.081659 4.108573 6.086775 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050502 12.173463 12.159537 11.018945 9.769880 34 H 6.968407 8.247935 8.695386 7.980256 6.649374 35 H 8.122264 8.979043 8.848424 7.833093 6.839031 36 H 6.261117 7.325515 7.309319 6.224358 4.934107 37 H 2.912920 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716041 9.741267 8.657731 7.390705 43 H 8.486340 9.700917 9.954383 9.052009 7.739476 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092847 5.545545 6.112545 0.000000 35 H 9.976231 7.940901 7.014255 4.185935 0.000000 36 H 8.628586 6.877396 4.862720 3.975741 5.102264 37 H 6.624867 9.745705 9.765945 4.961057 7.463626 38 H 4.587227 11.773288 11.260083 6.861055 8.498167 39 H 2.673160 14.057185 13.151618 9.032916 9.902231 40 H 2.673733 13.235331 11.204420 8.595529 7.992983 41 H 4.601418 10.754049 8.888953 6.245455 6.144807 42 H 11.049359 5.193823 2.567973 4.796048 6.230223 43 H 11.315228 4.804200 3.524016 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252480 0.000000 39 H 8.324507 4.699808 2.461204 0.000000 40 H 6.547598 6.332083 4.958371 4.300149 0.000000 41 H 4.131954 4.784579 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828685 10.682526 8.926439 43 H 3.233016 6.967306 8.513366 10.567598 9.494030 41 42 43 41 H 0.000000 42 H 6.576258 0.000000 43 H 7.116806 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967585234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-109492.chk" B after Tr= 0.000018 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2662 605. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1952 63. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 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 0.000000484 -0.000000343 -0.000000743 2 9 -0.000000299 0.000000195 0.000000414 3 9 -0.000000748 0.000001343 0.000000603 4 8 0.000000247 0.000000766 -0.000000693 5 1 0.000000312 0.000001305 -0.000000838 6 7 -0.000000812 0.000002818 -0.000000317 7 7 0.000000376 0.000001754 -0.000000731 8 7 -0.000000554 0.000002136 -0.000000388 9 7 0.000000087 -0.000000562 0.000000135 10 7 0.000000338 -0.000003439 0.000000807 11 6 -0.000000283 0.000002559 -0.000000711 12 6 -0.000000195 0.000002233 -0.000000238 13 6 -0.000000135 0.000001462 -0.000000463 14 6 0.000000188 0.000001022 -0.000000497 15 6 -0.000000218 0.000000672 0.000000209 16 6 -0.000000253 0.000000438 0.000000125 17 6 -0.000000653 0.000000500 0.000000398 18 6 -0.000000744 0.000000392 0.000000898 19 6 -0.000000815 0.000000515 0.000000953 20 6 -0.000000734 0.000001269 0.000000337 21 6 -0.000000178 0.000000432 -0.000000052 22 6 0.000000260 -0.000000129 -0.000000112 23 6 0.000000734 -0.000000876 -0.000000507 24 6 0.000000489 -0.000000991 -0.000000277 25 6 0.000000413 -0.000001539 -0.000000008 26 6 0.000000757 -0.000002011 -0.000000193 27 6 0.000000693 -0.000002663 0.000000004 28 6 0.000000399 -0.000002568 0.000000332 29 6 0.000000137 -0.000001957 0.000000493 30 6 0.000000067 -0.000001571 0.000000431 31 6 0.000000322 -0.000002936 0.000000854 32 1 -0.000000108 0.000002674 -0.000000818 33 1 -0.000000759 0.000002458 0.000000052 34 1 0.000000068 0.000000322 -0.000000210 35 1 -0.000000965 0.000000115 0.000001186 36 1 -0.000000194 0.000000492 0.000000104 37 1 0.000000934 -0.000001226 -0.000000789 38 1 0.000000992 -0.000002000 -0.000000464 39 1 0.000000950 -0.000002883 -0.000000102 40 1 -0.000000195 -0.000002031 0.000000964 41 1 -0.000000170 -0.000001178 0.000000617 42 1 -0.000000341 0.000001541 -0.000000093 43 1 0.000000106 0.000001491 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000082 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= 1.59D-11 DEPred=-9.12D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00513 0.00902 0.01120 Eigenvalues --- 0.01337 0.01586 0.01601 0.01668 0.01808 Eigenvalues --- 0.01880 0.01895 0.01967 0.02049 0.02093 Eigenvalues --- 0.02120 0.02146 0.02153 0.02187 0.02204 Eigenvalues --- 0.02213 0.02231 0.02262 0.02289 0.02453 Eigenvalues --- 0.02508 0.02531 0.02603 0.02609 0.02741 Eigenvalues --- 0.03148 0.03434 0.03525 0.04876 0.05027 Eigenvalues --- 0.05832 0.06133 0.06594 0.07149 0.07359 Eigenvalues --- 0.08435 0.08626 0.09168 0.10496 0.12389 Eigenvalues --- 0.13348 0.14510 0.15777 0.15830 0.15997 Eigenvalues --- 0.16006 0.16007 0.16026 0.16055 0.16188 Eigenvalues --- 0.16374 0.17009 0.17844 0.20218 0.21232 Eigenvalues --- 0.22007 0.22382 0.22806 0.22924 0.23824 Eigenvalues --- 0.23931 0.24385 0.24643 0.24799 0.24978 Eigenvalues --- 0.25564 0.25951 0.26151 0.28022 0.28818 Eigenvalues --- 0.29980 0.30537 0.30947 0.32237 0.32833 Eigenvalues --- 0.33294 0.33953 0.34372 0.34850 0.34975 Eigenvalues --- 0.35019 0.35275 0.35283 0.35370 0.35414 Eigenvalues --- 0.35438 0.35519 0.35595 0.35716 0.36013 Eigenvalues --- 0.36169 0.36578 0.37983 0.40313 0.42277 Eigenvalues --- 0.42510 0.44420 0.45685 0.45887 0.46601 Eigenvalues --- 0.46716 0.47840 0.48402 0.49824 0.50612 Eigenvalues --- 0.51091 0.51521 0.52337 0.53008 0.53866 Eigenvalues --- 0.55415 0.56868 0.57190 0.58769 0.63265 Eigenvalues --- 0.64684 0.68076 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.27969184D-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: 0.24370 0.75630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00000 0.00000 0.00000 3.29564 R2 3.23987 -0.00000 0.00000 -0.00000 0.00000 3.23987 R3 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R4 2.55073 -0.00000 0.00000 0.00000 0.00000 2.55073 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60719 0.00000 0.00000 -0.00000 0.00000 2.60719 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49697 0.00000 -0.00000 -0.00000 -0.00000 2.49697 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R12 2.74869 -0.00000 0.00000 -0.00000 -0.00000 2.74869 R13 2.45707 0.00000 0.00000 0.00000 0.00000 2.45708 R14 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R15 2.18801 -0.00000 -0.00000 0.00000 -0.00000 2.18801 R16 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R17 2.04154 0.00000 -0.00000 0.00000 -0.00000 2.04154 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05458 0.00000 -0.00000 -0.00000 -0.00000 2.05458 R20 2.06644 0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.94194 -0.00000 0.00000 -0.00000 0.00000 2.94195 R22 2.78056 0.00000 -0.00000 -0.00000 -0.00000 2.78056 R23 2.80368 0.00000 -0.00000 0.00000 -0.00000 2.80368 R24 2.78504 0.00000 -0.00000 0.00000 -0.00000 2.78504 R25 2.97739 0.00000 0.00000 0.00000 0.00000 2.97739 R26 2.54403 0.00000 0.00000 -0.00000 0.00000 2.54403 R27 2.04645 0.00000 -0.00000 0.00000 0.00000 2.04645 R28 2.74968 0.00000 -0.00000 0.00000 -0.00000 2.74968 R29 2.53924 -0.00000 0.00000 -0.00000 0.00000 2.53924 R30 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R31 2.51430 -0.00000 0.00000 -0.00000 0.00000 2.51430 R32 2.79231 0.00000 -0.00000 0.00000 -0.00000 2.79231 R33 2.05131 0.00000 -0.00000 0.00000 0.00000 2.05131 R34 2.58527 -0.00000 0.00000 -0.00000 -0.00000 2.58527 R35 2.04106 -0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78753 -0.00000 0.00000 -0.00000 -0.00000 2.78753 R37 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R38 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04964 -0.00000 0.00000 -0.00000 0.00000 2.04964 R41 2.64559 0.00000 0.00000 0.00000 0.00000 2.64559 R42 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R43 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R44 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 R45 2.62079 -0.00000 -0.00000 0.00000 -0.00000 2.62079 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 A1 1.55308 -0.00000 0.00000 -0.00000 0.00000 1.55308 A2 1.87058 -0.00000 -0.00000 0.00000 0.00000 1.87058 A3 1.79452 0.00000 0.00000 -0.00000 0.00000 1.79452 A4 1.79441 0.00000 -0.00000 -0.00000 -0.00000 1.79441 A5 1.91147 -0.00000 -0.00000 0.00000 0.00000 1.91147 A6 2.09681 -0.00000 -0.00000 0.00000 -0.00000 2.09681 A7 2.27488 0.00000 0.00000 -0.00000 0.00000 2.27488 A8 1.94975 -0.00000 -0.00000 -0.00000 -0.00000 1.94975 A9 1.99944 -0.00000 -0.00000 0.00000 -0.00000 1.99944 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12484 0.00000 0.00000 -0.00000 0.00000 2.12484 A12 1.92491 -0.00000 -0.00000 0.00000 -0.00000 1.92491 A13 2.21640 0.00000 -0.00000 0.00000 -0.00000 2.21640 A14 2.14186 -0.00000 0.00000 -0.00000 0.00000 2.14186 A15 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A16 1.88738 0.00000 0.00000 -0.00000 0.00000 1.88738 A17 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A18 1.96133 -0.00000 0.00000 -0.00000 0.00000 1.96133 A19 1.87400 0.00000 -0.00000 0.00000 -0.00000 1.87400 A20 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A21 1.97888 0.00000 -0.00000 0.00000 -0.00000 1.97888 A22 2.00896 0.00000 -0.00000 0.00000 -0.00000 2.00896 A23 2.00089 -0.00000 -0.00000 0.00000 -0.00000 2.00089 A24 2.11842 -0.00000 0.00000 -0.00000 0.00000 2.11842 A25 2.10641 0.00000 0.00000 -0.00000 0.00000 2.10642 A26 2.03494 0.00000 -0.00000 -0.00000 -0.00000 2.03494 A27 2.14674 -0.00000 -0.00000 0.00000 -0.00000 2.14674 A28 1.94498 0.00000 0.00000 -0.00000 0.00000 1.94499 A29 2.07697 0.00000 0.00000 -0.00000 0.00000 2.07697 A30 2.10609 -0.00000 -0.00000 0.00000 -0.00000 2.10609 A31 2.10075 -0.00000 0.00000 -0.00000 0.00000 2.10075 A32 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A33 2.09753 0.00000 -0.00000 0.00000 -0.00000 2.09753 A34 2.11090 0.00000 -0.00000 0.00000 -0.00000 2.11090 A35 2.07454 0.00000 0.00000 -0.00000 0.00000 2.07454 A36 2.08034 -0.00000 -0.00000 0.00000 -0.00000 2.08034 A37 2.01039 0.00000 0.00000 -0.00000 0.00000 2.01039 A38 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.18358 -0.00000 -0.00000 0.00000 -0.00000 2.18358 A40 2.16457 0.00000 -0.00000 0.00000 -0.00000 2.16457 A41 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 A42 2.13377 0.00000 0.00000 -0.00000 0.00000 2.13377 A43 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07660 A44 2.18329 0.00000 0.00000 -0.00000 0.00000 2.18329 A45 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 A46 2.13255 0.00000 0.00000 0.00000 0.00000 2.13255 A47 1.93688 -0.00000 -0.00000 0.00000 -0.00000 1.93688 A48 1.94707 0.00000 0.00000 -0.00000 0.00000 1.94707 A49 1.99307 0.00000 0.00000 0.00000 0.00000 1.99307 A50 2.19261 -0.00000 0.00000 -0.00000 0.00000 2.19261 A51 2.09744 0.00000 -0.00000 0.00000 -0.00000 2.09744 A52 1.93238 0.00000 -0.00000 0.00000 -0.00000 1.93238 A53 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A54 2.24943 0.00000 0.00000 -0.00000 -0.00000 2.24943 A55 1.99642 0.00000 0.00000 0.00000 0.00000 1.99642 A56 2.07822 -0.00000 -0.00000 0.00000 -0.00000 2.07822 A57 2.20852 -0.00000 -0.00000 -0.00000 -0.00000 2.20852 A58 2.11693 -0.00000 -0.00000 -0.00000 -0.00000 2.11693 A59 2.08713 -0.00000 -0.00000 0.00000 -0.00000 2.08713 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10668 0.00000 -0.00000 0.00000 -0.00000 2.10668 A62 2.10013 0.00000 -0.00000 -0.00000 -0.00000 2.10013 A63 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A64 2.08754 -0.00000 -0.00000 0.00000 -0.00000 2.08753 A65 2.10310 0.00000 -0.00000 0.00000 -0.00000 2.10310 A66 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A67 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A70 2.08820 -0.00000 -0.00000 0.00000 -0.00000 2.08820 A71 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A72 2.10293 0.00000 -0.00000 0.00000 -0.00000 2.10293 A73 2.10575 0.00000 -0.00000 0.00000 -0.00000 2.10575 A74 2.07727 0.00000 0.00000 -0.00000 0.00000 2.07727 A75 2.10016 -0.00000 -0.00000 0.00000 -0.00000 2.10016 A76 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 A77 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 D1 0.00971 -0.00000 -0.00000 0.00000 -0.00000 0.00971 D2 3.13910 -0.00000 0.00000 -0.00000 0.00000 3.13910 D3 -0.01098 0.00000 0.00000 -0.00000 0.00000 -0.01098 D4 3.12607 0.00000 -0.00000 -0.00000 -0.00000 3.12607 D5 -0.88905 0.00000 0.00001 -0.00000 0.00000 -0.88904 D6 1.65905 -0.00000 0.00000 -0.00000 0.00000 1.65905 D7 2.87905 -0.00000 0.00000 -0.00000 0.00000 2.87905 D8 -0.00721 0.00000 0.00000 -0.00000 0.00000 -0.00721 D9 3.13420 0.00000 0.00000 -0.00000 0.00000 3.13420 D10 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D11 -3.12832 0.00000 0.00000 -0.00000 0.00000 -3.12832 D12 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D13 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D14 0.00512 0.00000 0.00000 -0.00000 0.00000 0.00512 D15 -3.13629 0.00000 0.00000 -0.00000 0.00000 -3.13629 D16 -0.00357 0.00000 0.00000 -0.00000 0.00000 -0.00357 D17 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D18 -3.13757 0.00000 0.00001 -0.00000 0.00000 -3.13757 D19 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D20 -0.84181 -0.00000 -0.00001 0.00000 -0.00001 -0.84182 D21 -2.99328 -0.00000 -0.00001 0.00000 -0.00001 -2.99329 D22 1.21246 -0.00000 -0.00001 0.00000 -0.00001 1.21245 D23 2.29151 -0.00000 -0.00002 0.00000 -0.00001 2.29149 D24 0.14004 -0.00000 -0.00002 0.00000 -0.00001 0.14003 D25 -1.93741 -0.00000 -0.00002 0.00000 -0.00001 -1.93742 D26 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00552 D27 -3.13565 0.00000 -0.00000 0.00000 0.00000 -3.13565 D28 -0.00331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00331 D29 -3.13755 -0.00000 0.00000 -0.00000 0.00000 -3.13755 D30 1.19945 -0.00000 0.00000 -0.00000 0.00000 1.19945 D31 -1.30715 0.00000 0.00000 -0.00000 0.00000 -1.30715 D32 -2.61051 0.00000 0.00000 -0.00000 0.00000 -2.61051 D33 -2.97593 -0.00000 0.00000 -0.00000 0.00000 -2.97593 D34 0.80066 -0.00000 0.00000 -0.00000 0.00000 0.80066 D35 -0.50270 0.00000 0.00000 -0.00000 0.00000 -0.50270 D36 -0.87285 -0.00000 0.00000 -0.00000 0.00000 -0.87285 D37 2.90374 -0.00000 0.00000 -0.00000 0.00000 2.90374 D38 1.60038 0.00000 0.00000 -0.00000 0.00000 1.60038 D39 -0.04246 -0.00000 -0.00000 0.00000 -0.00000 -0.04246 D40 -2.56167 -0.00000 -0.00000 0.00000 -0.00000 -2.56167 D41 2.45405 -0.00000 -0.00000 0.00000 -0.00000 2.45405 D42 -0.06516 -0.00000 -0.00000 0.00000 -0.00000 -0.06516 D43 0.07369 0.00000 0.00000 -0.00000 0.00000 0.07370 D44 2.66504 0.00000 0.00000 -0.00000 0.00000 2.66504 D45 -2.39172 -0.00000 0.00000 0.00000 0.00000 -2.39172 D46 0.19962 -0.00000 0.00000 -0.00000 0.00000 0.19963 D47 -2.88224 0.00000 0.00001 -0.00000 0.00001 -2.88224 D48 0.27400 0.00000 0.00001 -0.00000 0.00000 0.27401 D49 -0.29369 0.00000 0.00000 -0.00000 0.00000 -0.29368 D50 2.86256 -0.00000 0.00000 -0.00000 0.00000 2.86256 D51 2.28231 -0.00000 0.00001 -0.00000 0.00001 2.28231 D52 -0.84463 -0.00000 0.00001 -0.00000 0.00000 -0.84462 D53 0.08566 -0.00000 -0.00001 0.00000 -0.00001 0.08565 D54 3.07840 0.00000 -0.00001 0.00000 -0.00001 3.07839 D55 -2.46149 -0.00000 -0.00001 0.00000 -0.00001 -2.46150 D56 0.53125 0.00000 -0.00001 0.00000 -0.00000 0.53125 D57 1.25643 -0.00000 -0.00001 0.00000 -0.00001 1.25642 D58 -2.03401 0.00000 -0.00001 0.00000 -0.00001 -2.03402 D59 -0.19847 0.00000 -0.00000 0.00000 -0.00000 -0.19848 D60 -2.55351 0.00000 -0.00000 0.00000 -0.00000 -2.55351 D61 2.32444 0.00000 0.00000 -0.00000 0.00000 2.32444 D62 -0.03060 0.00000 0.00000 -0.00000 0.00000 -0.03060 D63 3.13609 -0.00000 -0.00000 0.00000 -0.00000 3.13609 D64 -0.20715 0.00000 -0.00000 0.00000 -0.00000 -0.20715 D65 -0.02027 -0.00000 -0.00000 0.00000 -0.00000 -0.02027 D66 2.91968 0.00000 -0.00000 0.00000 -0.00000 2.91968 D67 -2.82713 0.00000 -0.00000 -0.00000 -0.00000 -2.82713 D68 0.52388 0.00000 -0.00000 0.00000 -0.00000 0.52388 D69 0.51188 -0.00000 0.00000 -0.00000 -0.00000 0.51188 D70 -2.42030 -0.00000 -0.00000 0.00000 -0.00000 -2.42030 D71 -0.27672 -0.00000 -0.00000 0.00000 -0.00000 -0.27672 D72 2.63959 0.00000 -0.00000 0.00000 -0.00000 2.63959 D73 2.73175 0.00000 0.00001 -0.00000 0.00001 2.73175 D74 -0.25465 0.00000 0.00000 -0.00000 0.00000 -0.25465 D75 -0.13188 0.00000 -0.00000 0.00000 -0.00000 -0.13188 D76 2.99684 0.00000 -0.00000 -0.00000 -0.00000 2.99684 D77 1.18585 0.00000 -0.00000 -0.00000 -0.00000 1.18585 D78 -1.96861 0.00000 0.00000 -0.00000 -0.00000 -1.96861 D79 -2.74629 0.00000 -0.00000 0.00000 -0.00000 -2.74629 D80 0.38243 0.00000 -0.00000 -0.00000 -0.00000 0.38243 D81 0.01056 -0.00000 -0.00000 0.00000 0.00000 0.01056 D82 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 D83 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 -3.01286 0.00000 0.00002 0.00001 0.00002 -3.01284 D86 0.12955 0.00000 0.00002 0.00001 0.00002 0.12958 D87 0.13707 0.00000 0.00002 0.00001 0.00002 0.13709 D88 -3.00370 0.00000 0.00002 0.00001 0.00002 -3.00368 D89 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D90 0.01755 0.00000 0.00000 0.00000 0.00000 0.01755 D91 0.00731 -0.00000 0.00000 0.00000 0.00000 0.00732 D92 -3.12487 0.00000 0.00000 0.00000 0.00000 -3.12486 D93 3.13499 -0.00000 -0.00000 -0.00000 -0.00000 3.13499 D94 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D95 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D96 3.13717 0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D98 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D99 3.12853 -0.00000 -0.00000 -0.00000 -0.00000 3.12853 D100 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D103 3.13569 -0.00000 -0.00000 -0.00000 -0.00000 3.13569 D104 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D107 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D109 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D110 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D111 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D112 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 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 0.000014 0.000004 NO Predicted change in Energy=-2.857665D-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) 1.744 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7145 -DE/DX = 0.0 ! ! R3 R(2,17) 1.341 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3498 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3797 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3548 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3213 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.321 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3417 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4545 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3002 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3776 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1578 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0803 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0872 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0935 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5568 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4714 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4836 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4738 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5756 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3462 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0829 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4551 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3437 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0884 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3305 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4776 -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) 1.4011 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4005 -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) 1.4 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3989 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4382 -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) 1.0835 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9847 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1763 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8182 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8123 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5191 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1384 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.3411 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7123 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5597 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6959 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7444 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2891 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9902 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7194 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.3302 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1392 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0562 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3759 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3721 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5254 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.3813 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.105 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.6427 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3766 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.6888 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5936 -DE/DX = 0.0 ! ! A27 A(14,15,20) 122.9993 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4395 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.0017 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6699 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3641 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4511 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1795 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9457 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8622 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.1948 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.187 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4764 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.1101 -DE/DX = 0.0 ! ! A40 A(18,19,20) 124.0208 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.1845 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.2558 -DE/DX = 0.0 ! ! A43 A(15,20,19) 118.9802 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.0935 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.5128 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.1864 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.9751 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.5588 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1947 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6272 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1744 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7173 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.399 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8831 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3864 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0733 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5388 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.2913 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5836 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1251 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7041 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3284 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9654 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6069 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4985 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.894 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.2669 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8141 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9188 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6452 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8655 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4893 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6506 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0189 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.3305 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9849 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0026 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5563 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.8574 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.6291 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.1104 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -50.9384 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 95.0568 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.9575 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.413 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5764 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3564 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.2397 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.051 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5654 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2932 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6963 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2047 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.4119 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7695 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.1529 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2328 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.5027 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.468 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 131.2929 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.0231 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -111.0063 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3165 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6595 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1897 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7681 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.7232 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.8943 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.5714 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -170.5082 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 45.8744 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.8028 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.0105 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.3721 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.6949 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.433 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.773 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.6064 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.7335 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2225 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.6958 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.0357 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.4377 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.1402 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.6995 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.8269 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.0128 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.7669 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.3934 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 4.9072 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.379 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.0334 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.4384 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.9875 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.5408 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.3718 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.3053 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.1804 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7531 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6845 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.8688 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.1614 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.2853 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.9825 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 30.016 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.3285 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -138.673 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.8549 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 151.2376 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.5178 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.5905 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -7.5564 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.7062 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 67.9441 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -112.7933 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -157.3511 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 21.9116 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.6051 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8535 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.1063 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.4351 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -172.623 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 7.4242 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 7.8549 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -172.0979 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5339 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.0056 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.4191 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.0414 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6214 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2995 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3324 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7467 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2165 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9536 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.2514 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.4858 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0771 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9273 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6617 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1886 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1623 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9133 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9876 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0632 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0451 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9649 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8788 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320578 7.275791 2 9 0 -1.119153 7.952038 3.828802 3 9 0 3.884856 9.618822 3.853070 4 8 0 3.103388 5.632188 4.900495 5 1 0 3.261707 5.388480 3.966745 6 7 0 5.284400 7.423980 0.958193 7 7 0 4.383082 6.024215 2.473707 8 7 0 4.961326 7.076815 3.091394 9 7 0 2.044156 7.546160 8.476810 10 7 0 -0.357437 9.391266 15.466281 11 6 0 4.599621 6.279319 1.195776 12 6 0 5.489949 7.900228 2.173460 13 6 0 4.931846 7.178736 4.542062 14 6 0 3.527089 6.935595 5.058856 15 6 0 2.413295 8.014039 4.917156 16 6 0 1.054577 7.524849 4.576897 17 6 0 0.110750 8.382448 4.145530 18 6 0 0.345738 9.813702 4.261797 19 6 0 1.634885 10.188164 4.203246 20 6 0 2.660069 9.353690 4.354603 21 6 0 3.056713 7.588225 6.290874 22 6 0 2.273421 6.928337 7.355950 23 6 0 0.972434 5.537702 8.855438 24 6 0 1.307095 6.770670 9.344716 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335742 6.520325 11.642477 27 6 0 -0.004000 7.049147 12.877410 28 6 0 0.273121 8.393231 13.154182 29 6 0 0.890750 9.198535 12.191438 30 6 0 1.224880 8.659424 10.958110 31 6 0 -0.076166 8.946297 14.435025 32 1 0 4.250952 5.616879 0.416930 33 1 0 5.997904 8.817134 2.434970 34 1 0 0.823174 6.473130 4.691299 35 1 0 -0.477177 10.450437 4.580994 36 1 0 3.682829 8.380610 6.688900 37 1 0 0.394906 4.755517 9.325787 38 1 0 0.127423 5.474649 11.443561 39 1 0 -0.477855 6.429109 13.629921 40 1 0 1.103636 10.238283 12.413222 41 1 0 1.703034 9.273209 10.204113 42 1 0 5.311353 8.158859 4.820302 43 1 0 5.575024 6.403477 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119927 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826981 4.935594 4.195360 0.000000 5 H 3.702350 5.077676 4.277503 0.977930 0.000000 6 N 7.608731 7.037381 3.893118 4.848615 4.157635 7 N 5.593460 5.985597 3.882276 2.771389 1.972511 8 N 5.645823 6.187246 2.863693 2.968455 2.550572 9 N 2.567241 5.636953 5.391018 4.192290 5.145746 10 N 9.353927 11.750851 12.365901 11.736431 12.702749 11 C 6.846061 6.514231 4.327168 4.047522 3.203416 12 C 6.913805 6.813448 2.889806 4.275091 3.806548 13 C 4.691548 6.141769 2.743158 2.421475 2.515029 14 C 3.350695 4.912612 2.963380 1.379664 1.912250 15 C 3.670870 3.696830 2.423448 2.479864 2.918329 16 C 3.527469 2.338213 3.594319 2.807937 3.131737 17 C 4.625890 1.340982 3.982214 4.133979 4.350211 18 C 5.554435 2.408149 3.567967 5.049518 5.307779 19 C 5.756298 3.567239 2.347157 4.837311 5.073406 20 C 5.090953 4.064926 1.349790 3.787362 4.029304 21 C 2.868282 4.861277 3.279030 2.400295 3.206630 22 C 1.743978 4.999830 4.701660 2.897950 3.851569 23 C 1.714468 5.955739 7.082473 4.493492 5.400219 24 C 2.543713 6.140652 6.701865 4.926856 5.886725 25 C 3.989449 7.172399 7.768252 6.382398 7.346026 26 C 4.702340 8.075893 9.103393 7.341865 8.292118 27 C 6.078397 9.161664 10.157025 8.677259 9.634450 28 C 6.764903 9.439057 10.052731 9.151892 10.117766 29 C 6.301485 8.690636 8.869594 8.412637 9.369287 30 C 4.984974 7.538032 7.647060 7.027636 7.982915 31 C 8.198681 10.703660 11.319000 10.583013 11.549215 32 H 7.358404 6.777306 5.287403 4.628119 3.692148 33 H 7.414790 7.303675 2.668086 4.959931 4.646372 34 H 2.935184 2.589151 4.468993 2.439329 2.765482 35 H 6.156492 2.686992 4.499865 6.011494 6.322971 36 H 3.746471 5.605610 3.100954 3.329860 4.066978 37 H 2.445412 6.536586 8.110618 5.261904 6.110526 38 H 4.423785 8.104071 9.429106 7.189778 8.107648 39 H 6.777289 9.939442 11.171139 9.469069 10.413655 40 H 7.129226 9.157509 9.021924 9.036381 9.976013 41 H 4.920210 7.096113 6.724250 6.583798 7.511680 42 H 5.276450 6.509782 2.258744 3.356428 3.550297 43 H 4.720331 6.964688 3.799638 2.590053 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185279 1.350507 0.000000 9 N 8.188022 6.619979 6.142709 0.000000 10 N 15.690288 14.234343 13.666885 7.617399 0.000000 11 C 1.354849 1.321014 2.088109 7.819766 15.424136 12 C 1.321338 2.198802 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487995 2.871643 2.438829 3.775485 11.376922 15 C 4.925932 3.716168 3.271737 3.609198 10.993532 16 C 5.567458 4.213579 4.203587 4.023560 11.138042 17 C 6.151783 5.158398 5.132637 4.816370 11.375250 18 C 6.404291 5.818730 5.492180 5.078652 11.234473 19 C 5.611599 5.280375 4.688488 5.040936 11.465616 20 C 4.706006 4.194275 3.475002 4.543028 11.514172 21 C 5.781613 4.333145 3.758426 2.409430 9.954670 22 C 7.088226 5.394850 5.043146 1.300228 8.874959 23 C 9.193343 7.252289 7.176652 2.307780 7.766709 24 C 9.304812 7.565028 7.249218 1.377644 6.863800 25 C 10.633390 8.977555 8.575960 2.459426 5.388839 26 C 11.809307 10.034611 9.737902 3.740650 4.831591 27 C 13.045130 11.337284 10.973666 4.879268 3.508944 28 C 13.220988 11.686597 11.179085 5.072663 2.596050 29 C 12.191759 10.803100 10.192256 4.226009 3.509945 30 C 10.862981 9.428874 8.851605 2.840321 4.833521 31 C 14.583488 13.095670 12.551863 6.477382 1.157842 32 H 2.150952 2.100884 3.128705 8.576347 16.185370 33 H 2.151938 3.226383 2.129342 7.331530 14.509826 34 H 5.894297 4.218078 4.477548 4.119743 11.225399 35 H 7.448482 6.903203 6.570962 5.474425 10.937352 36 H 6.026704 4.879631 4.034413 2.564796 9.715328 37 H 10.052088 8.029080 8.068970 3.350892 7.730580 38 H 11.846402 9.943386 9.782242 4.094708 5.635357 39 H 13.955860 12.175949 11.877069 5.844903 3.487276 40 H 12.514662 11.283043 10.572281 4.860806 3.489032 41 H 10.086271 8.803282 8.125970 2.466301 5.652424 42 H 3.931495 3.305284 2.069411 4.941663 12.123980 43 H 4.147419 2.789978 2.085687 5.107586 12.423513 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062563 3.620614 1.516421 0.000000 15 C 4.651661 4.123909 2.679836 1.556810 0.000000 16 C 5.054767 5.058651 3.892842 2.587048 1.483643 17 C 5.768377 5.749555 4.984889 3.820853 2.456185 18 C 6.323597 5.872431 5.296600 4.363462 2.818346 19 C 5.754443 4.920996 4.476762 3.858978 2.417107 20 C 4.815788 3.857222 3.150640 2.663621 1.473780 21 C 5.482138 4.792817 2.596565 1.471410 1.575565 22 C 6.616660 6.176475 3.879161 2.616941 2.673206 23 C 8.507462 8.404660 6.080719 4.784809 4.870153 24 C 8.802692 8.378489 6.030822 4.829510 4.730003 25 C 10.203438 9.648869 7.307353 6.184193 5.974196 26 C 11.285935 10.868867 8.483724 7.328111 7.195648 27 C 12.579609 12.061608 9.688003 8.579701 8.374961 28 C 12.891498 12.166948 9.866475 8.845751 8.518963 29 C 11.965874 11.099465 8.883861 7.933782 7.525712 30 C 10.599857 9.794758 7.556435 6.562999 6.190475 31 C 14.291728 13.506365 11.228320 10.243970 9.882123 32 H 1.080276 3.135951 4.463152 4.879597 5.419907 33 H 3.151397 1.080335 2.874137 4.065697 4.433467 34 H 5.149544 5.491349 4.171491 2.767694 2.225735 35 H 7.391333 6.921443 6.321635 5.349450 3.795243 36 H 5.952339 4.887295 2.759249 2.183887 2.210241 37 H 9.278938 9.327618 7.024232 5.724510 5.841907 38 H 11.210047 10.980660 8.580040 7.379468 7.366659 39 H 13.431722 13.001130 10.602640 9.474136 9.315740 40 H 12.398645 11.382397 9.272063 8.418287 7.928017 41 H 9.924905 8.984275 6.846229 5.938458 5.481048 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170902 1.093514 2.117905 3.548660 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416732 1.455069 0.000000 19 C 2.751294 2.363668 1.343707 0.000000 20 C 2.443702 2.736065 2.361430 1.330511 0.000000 21 C 2.636338 3.729877 4.052072 3.624841 2.650159 22 C 3.092659 4.135018 4.649202 4.579710 3.878134 23 C 4.718200 5.569408 6.307017 6.611242 6.137377 24 C 4.833698 5.573203 6.001693 6.182347 5.779598 25 C 6.094672 6.660954 6.900973 7.105821 6.849907 26 C 7.172741 7.728023 8.082133 8.395414 8.157424 27 C 8.381253 8.833832 9.055047 9.369125 9.222062 28 C 8.656476 9.010121 9.005417 9.230138 9.168021 29 C 7.798032 8.124717 7.972119 8.083583 8.035580 30 C 6.483529 6.908636 6.851705 6.937820 6.793238 31 C 10.024060 10.306627 10.218854 10.447930 10.453127 32 H 5.582337 6.220298 6.902682 6.486651 5.656848 33 H 5.540247 6.146019 6.023074 4.903311 3.887676 34 H 1.082934 2.109717 3.401740 3.833868 3.432954 35 H 3.302326 2.193597 1.088351 2.161547 3.331129 36 H 3.478590 4.385029 4.368152 3.693210 2.727978 37 H 5.536814 6.330120 7.157629 7.569123 7.140506 38 H 7.225926 7.856005 8.393615 8.769939 8.468447 39 H 9.246958 9.701322 9.994775 10.366116 10.219162 40 H 8.292955 8.531393 8.197585 8.227298 8.255079 41 H 5.928137 6.327341 6.119273 6.070600 5.927829 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889196 2.423818 0.000000 24 C 3.613240 2.216716 1.368065 0.000000 25 C 4.864836 3.587338 2.539774 1.475097 0.000000 26 C 6.097847 4.721799 3.022998 2.507171 1.401102 27 C 7.282927 5.973923 4.406150 3.778419 2.421960 28 C 7.449927 6.306077 5.207907 4.267768 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772282 2.485396 1.400516 31 C 8.830996 7.726967 6.621924 5.705963 4.230997 32 H 6.309963 7.333523 9.053362 9.471161 10.902314 33 H 5.002882 6.454098 8.788199 8.598621 9.772771 34 H 2.964923 3.067702 4.270522 4.687963 6.036504 35 H 4.858428 5.260357 6.671373 6.278324 6.992196 36 H 1.085505 2.130841 4.485784 3.910163 4.942611 37 H 4.931546 3.482847 1.080084 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734310 2.161994 39 H 8.227899 6.868876 5.068889 4.654642 3.406432 40 H 6.951291 6.156308 5.896651 4.634809 3.406415 41 H 4.470464 3.733068 4.038157 2.675450 2.146507 42 H 2.751656 4.144000 6.479121 6.199313 7.343155 43 H 3.081659 4.108573 6.086775 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789659 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722006 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244606 13.629705 12.757674 11.381154 33 H 11.050502 12.173463 12.159537 11.018945 9.769880 34 H 6.968407 8.247935 8.695386 7.980256 6.649374 35 H 8.122264 8.979043 8.848424 7.833093 6.839031 36 H 6.261117 7.325515 7.309319 6.224358 4.934107 37 H 2.912920 4.246634 5.282463 5.310201 4.312056 38 H 1.084621 2.133598 3.386086 3.874186 3.403361 39 H 2.149463 1.084093 2.155938 3.407644 3.874556 40 H 3.873876 3.407773 2.154760 1.084243 2.150545 41 H 3.393634 3.873879 3.394396 2.148219 1.083456 42 H 8.601371 9.716041 9.741267 8.657731 7.390705 43 H 8.486340 9.700917 9.954383 9.052009 7.739476 31 32 33 34 35 31 C 0.000000 32 H 15.043802 0.000000 33 H 13.450366 4.167248 0.000000 34 H 10.092847 5.545545 6.112545 0.000000 35 H 9.976231 7.940901 7.014255 4.185935 0.000000 36 H 8.628586 6.877396 4.862720 3.975741 5.102264 37 H 6.624867 9.745705 9.765945 4.961057 7.463626 38 H 4.587227 11.773288 11.260083 6.861055 8.498167 39 H 2.673160 14.057185 13.151618 9.032916 9.902231 40 H 2.673733 13.235331 11.204420 8.595529 7.992983 41 H 4.601418 10.754049 8.888953 6.245455 6.144807 42 H 11.049359 5.193823 2.567973 4.796048 6.230223 43 H 11.315228 4.804200 3.524016 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559219 0.000000 38 H 6.610017 2.252480 0.000000 39 H 8.324507 4.699808 2.461204 0.000000 40 H 6.547598 6.332083 4.958371 4.300149 0.000000 41 H 4.131954 4.784579 4.295095 4.957958 2.484111 42 H 2.488559 7.486895 8.828685 10.682526 8.926439 43 H 3.233016 6.967306 8.513366 10.567598 9.494030 41 42 43 41 H 0.000000 42 H 6.576258 0.000000 43 H 7.116806 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97341 -25.28421 -25.27284 -19.67423 -14.86958 Alpha occ. eigenvalues -- -14.80939 -14.77886 -14.77174 -14.76625 -10.66345 Alpha occ. eigenvalues -- -10.66039 -10.64916 -10.64038 -10.63090 -10.62334 Alpha occ. eigenvalues -- -10.61249 -10.61178 -10.60834 -10.60242 -10.60074 Alpha occ. eigenvalues -- -10.59820 -10.59312 -10.58989 -10.58647 -10.57972 Alpha occ. eigenvalues -- -10.57860 -10.57774 -10.57252 -10.56790 -10.54748 Alpha occ. eigenvalues -- -8.31881 -6.23848 -6.23619 -6.23434 -1.38050 Alpha occ. eigenvalues -- -1.37237 -1.22035 -1.19361 -1.09498 -1.03029 Alpha occ. eigenvalues -- -1.02279 -1.01431 -0.98573 -0.96595 -0.95215 Alpha occ. eigenvalues -- -0.90954 -0.90588 -0.86544 -0.86266 -0.85542 Alpha occ. eigenvalues -- -0.84655 -0.81446 -0.74999 -0.73446 -0.72967 Alpha occ. eigenvalues -- -0.71656 -0.70998 -0.70752 -0.69605 -0.66441 Alpha occ. eigenvalues -- -0.65152 -0.64162 -0.63986 -0.63635 -0.61903 Alpha occ. eigenvalues -- -0.61529 -0.59841 -0.59538 -0.57741 -0.57049 Alpha occ. eigenvalues -- -0.56842 -0.56377 -0.55051 -0.54037 -0.53674 Alpha occ. eigenvalues -- -0.53245 -0.52305 -0.51463 -0.50995 -0.50934 Alpha occ. eigenvalues -- -0.50535 -0.49312 -0.49244 -0.47895 -0.47840 Alpha occ. eigenvalues -- -0.47336 -0.46389 -0.45408 -0.44770 -0.44476 Alpha occ. eigenvalues -- -0.44150 -0.43136 -0.42189 -0.42092 -0.40282 Alpha occ. eigenvalues -- -0.40094 -0.39283 -0.36761 -0.36474 -0.35856 Alpha occ. eigenvalues -- -0.35653 -0.34784 -0.34101 -0.33355 -0.32684 Alpha occ. eigenvalues -- -0.30894 -0.28597 -0.26910 Alpha virt. eigenvalues -- -0.06672 -0.03406 0.00065 0.01826 0.03551 Alpha virt. eigenvalues -- 0.04745 0.06378 0.07808 0.08010 0.08611 Alpha virt. eigenvalues -- 0.09498 0.11172 0.12643 0.14057 0.14786 Alpha virt. eigenvalues -- 0.15222 0.15584 0.16540 0.17311 0.17682 Alpha virt. eigenvalues -- 0.18050 0.18925 0.19271 0.20163 0.20495 Alpha virt. eigenvalues -- 0.20581 0.21578 0.22265 0.23007 0.23279 Alpha virt. eigenvalues -- 0.24009 0.24356 0.24778 0.25538 0.27105 Alpha virt. eigenvalues -- 0.27729 0.28441 0.29075 0.29302 0.29606 Alpha virt. eigenvalues -- 0.31111 0.32012 0.33319 0.34186 0.34308 Alpha virt. eigenvalues -- 0.36087 0.36607 0.36926 0.38819 0.39460 Alpha virt. eigenvalues -- 0.39987 0.40748 0.42054 0.43403 0.44117 Alpha virt. eigenvalues -- 0.44922 0.46876 0.47588 0.49702 0.51039 Alpha virt. eigenvalues -- 0.51640 0.52638 0.53793 0.54060 0.54201 Alpha virt. eigenvalues -- 0.55063 0.55710 0.55998 0.56695 0.57190 Alpha virt. eigenvalues -- 0.57932 0.58064 0.58524 0.59062 0.59309 Alpha virt. eigenvalues -- 0.60013 0.60340 0.60682 0.61536 0.61911 Alpha virt. eigenvalues -- 0.62381 0.62664 0.63162 0.63655 0.64054 Alpha virt. eigenvalues -- 0.64620 0.64722 0.64893 0.66392 0.66659 Alpha virt. eigenvalues -- 0.67626 0.67937 0.69390 0.69554 0.70034 Alpha virt. eigenvalues -- 0.70274 0.70582 0.71120 0.71722 0.72428 Alpha virt. eigenvalues -- 0.72842 0.73663 0.74705 0.75257 0.75538 Alpha virt. eigenvalues -- 0.76879 0.77465 0.78335 0.78769 0.80157 Alpha virt. eigenvalues -- 0.80654 0.81071 0.82044 0.82419 0.82779 Alpha virt. eigenvalues -- 0.83357 0.83979 0.84259 0.84580 0.86533 Alpha virt. eigenvalues -- 0.86986 0.87227 0.87470 0.88153 0.88767 Alpha virt. eigenvalues -- 0.89051 0.89226 0.89899 0.90261 0.90754 Alpha virt. eigenvalues -- 0.91019 0.91602 0.92054 0.92818 0.93310 Alpha virt. eigenvalues -- 0.94038 0.95264 0.95401 0.95939 0.97295 Alpha virt. eigenvalues -- 0.97799 0.97965 0.98953 1.00188 1.01157 Alpha virt. eigenvalues -- 1.02185 1.02954 1.03750 1.04402 1.04917 Alpha virt. eigenvalues -- 1.05565 1.06891 1.07383 1.08490 1.09124 Alpha virt. eigenvalues -- 1.11480 1.13688 1.14550 1.15287 1.15598 Alpha virt. eigenvalues -- 1.18025 1.18730 1.18891 1.20792 1.21911 Alpha virt. eigenvalues -- 1.23363 1.23948 1.25239 1.26524 1.27537 Alpha virt. eigenvalues -- 1.28400 1.29047 1.29594 1.29902 1.32045 Alpha virt. eigenvalues -- 1.33063 1.34281 1.35972 1.36825 1.37251 Alpha virt. eigenvalues -- 1.38307 1.38869 1.39611 1.40074 1.41045 Alpha virt. eigenvalues -- 1.42205 1.42889 1.43447 1.43702 1.44120 Alpha virt. eigenvalues -- 1.44482 1.45440 1.46764 1.47373 1.48052 Alpha virt. eigenvalues -- 1.48544 1.49254 1.49621 1.51244 1.52544 Alpha virt. eigenvalues -- 1.52643 1.53931 1.55613 1.56708 1.56839 Alpha virt. eigenvalues -- 1.57214 1.57410 1.58079 1.58749 1.60258 Alpha virt. eigenvalues -- 1.62646 1.65234 1.66520 1.68962 1.69677 Alpha virt. eigenvalues -- 1.70296 1.70939 1.71738 1.74953 1.75771 Alpha virt. eigenvalues -- 1.76378 1.77437 1.78871 1.79732 1.81519 Alpha virt. eigenvalues -- 1.82003 1.82572 1.84184 1.84652 1.84774 Alpha virt. eigenvalues -- 1.85919 1.86009 1.86769 1.87339 1.89218 Alpha virt. eigenvalues -- 1.90502 1.91085 1.91448 1.92014 1.93483 Alpha virt. eigenvalues -- 1.94014 1.95768 1.95877 1.96741 1.97090 Alpha virt. eigenvalues -- 1.98103 1.98201 1.98763 1.99969 2.00738 Alpha virt. eigenvalues -- 2.01002 2.01343 2.01727 2.02237 2.03578 Alpha virt. eigenvalues -- 2.04598 2.05118 2.05452 2.06003 2.07124 Alpha virt. eigenvalues -- 2.08054 2.09247 2.10103 2.10660 2.11905 Alpha virt. eigenvalues -- 2.13177 2.14458 2.14871 2.15563 2.15720 Alpha virt. eigenvalues -- 2.18137 2.18861 2.19328 2.20868 2.21950 Alpha virt. eigenvalues -- 2.22590 2.23220 2.24099 2.26366 2.27156 Alpha virt. eigenvalues -- 2.28343 2.29482 2.30600 2.30719 2.31387 Alpha virt. eigenvalues -- 2.32099 2.32649 2.33389 2.33649 2.35268 Alpha virt. eigenvalues -- 2.37100 2.38098 2.39036 2.40291 2.40975 Alpha virt. eigenvalues -- 2.41787 2.41911 2.42673 2.43450 2.44060 Alpha virt. eigenvalues -- 2.45067 2.46562 2.47217 2.47502 2.49229 Alpha virt. eigenvalues -- 2.49963 2.50762 2.51265 2.51795 2.52392 Alpha virt. eigenvalues -- 2.52881 2.55235 2.55802 2.56337 2.58435 Alpha virt. eigenvalues -- 2.58444 2.59846 2.60649 2.60940 2.61455 Alpha virt. eigenvalues -- 2.61802 2.63377 2.64226 2.64249 2.64868 Alpha virt. eigenvalues -- 2.65751 2.66092 2.66762 2.68533 2.69104 Alpha virt. eigenvalues -- 2.69423 2.70422 2.71396 2.72324 2.74913 Alpha virt. eigenvalues -- 2.75480 2.77189 2.78372 2.79188 2.80610 Alpha virt. eigenvalues -- 2.81995 2.84543 2.85574 2.85856 2.86499 Alpha virt. eigenvalues -- 2.87252 2.88540 2.90572 2.91056 2.93172 Alpha virt. eigenvalues -- 2.95691 2.96946 2.97866 3.02908 3.04869 Alpha virt. eigenvalues -- 3.05471 3.05981 3.06126 3.09526 3.12267 Alpha virt. eigenvalues -- 3.12876 3.16690 3.18222 3.19628 3.20104 Alpha virt. eigenvalues -- 3.23924 3.26196 3.26412 3.29301 3.35390 Alpha virt. eigenvalues -- 3.38984 3.39601 3.41369 3.44809 3.46545 Alpha virt. eigenvalues -- 3.49359 3.50846 3.52485 3.56786 3.58515 Alpha virt. eigenvalues -- 3.78158 3.82646 4.00592 4.03235 4.06100 Alpha virt. eigenvalues -- 4.06915 4.08795 4.12749 4.13907 4.16576 Alpha virt. eigenvalues -- 4.16774 4.18626 4.20287 4.23043 4.28927 Alpha virt. eigenvalues -- 4.31910 4.36924 4.38403 4.40735 4.43558 Alpha virt. eigenvalues -- 4.43877 4.44959 4.47853 4.55175 4.64618 Alpha virt. eigenvalues -- 4.70396 4.72859 4.78627 4.91513 5.15108 Alpha virt. eigenvalues -- 5.43689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.278491 -0.000011 0.000000 0.005739 -0.000185 0.000000 2 F -0.000011 9.099631 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118070 0.000014 0.000009 -0.000192 4 O 0.005739 -0.000000 0.000014 8.204926 0.290291 -0.000014 5 H -0.000185 0.000000 0.000009 0.290291 0.314754 0.000241 6 N 0.000000 0.000000 -0.000192 -0.000014 0.000241 6.752477 7 N 0.000017 -0.000000 -0.000052 -0.021057 0.050237 -0.068500 8 N -0.000009 0.000000 -0.005184 -0.003178 -0.005460 -0.081862 9 N -0.087816 0.000000 -0.000000 0.000083 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000037 0.000312 -0.000421 0.462414 12 C 0.000000 -0.000000 0.005769 -0.000248 0.000852 0.514091 13 C 0.000415 0.000000 0.001174 -0.048241 -0.006472 0.004758 14 C 0.000462 -0.000013 -0.002908 0.249280 -0.027282 -0.000310 15 C -0.002169 0.002958 -0.063116 -0.056461 -0.003423 -0.000069 16 C 0.001927 -0.043417 0.001486 0.000048 0.000861 -0.000000 17 C 0.000799 0.278665 0.000090 0.000973 -0.000011 0.000000 18 C -0.000003 -0.041615 0.002248 -0.000025 -0.000001 -0.000000 19 C -0.000036 0.003855 -0.039590 -0.000024 -0.000004 0.000002 20 C -0.000187 0.000090 0.260695 0.001259 0.000083 0.000004 21 C -0.071780 0.000001 0.002196 -0.043536 0.006433 0.000003 22 C 0.327999 0.000001 -0.000004 -0.002773 0.000030 0.000000 23 C 0.298672 0.000000 0.000000 0.000392 -0.000002 0.000000 24 C -0.074297 -0.000000 0.000000 0.000009 -0.000000 0.000000 25 C 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-0.000008 -0.000127 0.000014 -0.003940 0.520974 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.498641 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018884 43 1 S 0.000048 2 F -0.000000 3 F 0.000302 4 O 0.000013 5 H 0.000123 6 N -0.000140 7 N 0.000266 8 N -0.042104 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.000874 13 C 0.387467 14 C -0.041059 15 C 0.005603 16 C -0.000081 17 C -0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000057 21 C -0.003525 22 C -0.000066 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 0.000001 34 H -0.000008 35 H -0.000000 36 H 0.000559 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018884 43 H 0.511531 Mulliken charges: 1 1 S 0.340690 2 F -0.299378 3 F -0.290397 4 O -0.587266 5 H 0.379252 6 N -0.516271 7 N -0.337257 8 N -0.283628 9 N -0.501130 10 N -0.507970 11 C 0.222040 12 C 0.285387 13 C -0.093453 14 C 0.296347 15 C -0.131511 16 C -0.135975 17 C 0.324756 18 C -0.174259 19 C -0.119331 20 C 0.334360 21 C -0.156433 22 C 0.087241 23 C -0.391121 24 C 0.250303 25 C 0.065942 26 C -0.153497 27 C -0.111956 28 C 0.043520 29 C -0.106140 30 C -0.145957 31 C 0.255928 32 H 0.175400 33 H 0.197318 34 H 0.172626 35 H 0.173860 36 H 0.205032 37 H 0.197969 38 H 0.150184 39 H 0.169274 40 H 0.168832 41 H 0.164503 42 H 0.183293 43 H 0.198874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340690 2 F -0.299378 3 F -0.290397 4 O -0.208014 6 N -0.516271 7 N -0.337257 8 N -0.283628 9 N -0.501130 10 N -0.507970 11 C 0.397440 12 C 0.482705 13 C 0.288714 14 C 0.296347 15 C -0.131511 16 C 0.036652 17 C 0.324756 18 C -0.000399 19 C -0.119331 20 C 0.334360 21 C 0.048599 22 C 0.087241 23 C -0.193152 24 C 0.250303 25 C 0.065942 26 C -0.003313 27 C 0.057318 28 C 0.043520 29 C 0.062692 30 C 0.018546 31 C 0.255928 Electronic spatial extent (au): = 99974.7356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0022 Y= -4.5660 Z= -2.7312 Tot= 6.1091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.4426 YY= -241.4178 ZZ= -292.9272 XY= 24.1850 XZ= 30.2584 YZ= -67.1099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.4866 YY= -10.4886 ZZ= -61.9980 XY= 24.1850 XZ= 30.2584 YZ= -67.1099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -956.8989 YYY= -4732.6330 ZZZ= -6204.4492 XYY= -174.3211 XXY= -1180.9439 XXZ= -1077.6880 XZZ= -149.8288 YZZ= -2891.6503 YYZ= -2054.3345 XYZ= 285.8451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7384.7454 YYYY= -70401.8650 ZZZZ= -115322.9952 XXXY= -6803.5970 XXXZ= -3871.0922 YYYX= -6548.8661 YYYZ= -36904.9228 ZZZX= -2663.3643 ZZZY= -57560.6416 XXYY= -10513.8624 XXZZ= -12171.9112 YYZZ= -38571.4666 XXYZ= -8141.4213 YYXZ= 952.6751 ZZXY= -306.0471 N-N= 2.865396758523D+03 E-N=-9.836443908509D+03 KE= 1.742177244580D+03 ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 16:04:10 2023. Job cpu time: 1 days 13 hours 56 minutes 59.6 seconds. Elapsed time: 0 days 9 hours 29 minutes 58.8 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1